diff --git a/doc/generate-basis.md b/doc/generate-basis.md index 29190dd75a0..33764bc3ab6 100644 --- a/doc/generate-basis.md +++ b/doc/generate-basis.md @@ -4,7 +4,7 @@ In ABACUS, the atomic orbital bases are generated using a scheme developed in the [paper](https://iopscience.iop.org/article/10.1088/0953-8984/22/44/445501). We provide a script named “generate_orbital.sh” under the directory tools/ to generate the atomic orbitals bases. In order to run this script, an ORBITAL_INPUT file is required. -An example of this ORBITAL_INPUT file can be found in $ABACUS/tools/SIAB/2_Generate: +An example of this ORBITAL_INPUT file can be found in $ABACUS/tools/SIAB/SimulatedAnnealing/example_N: ``` #1.exe_dir #---------------------------------------------------------------------------- @@ -101,7 +101,7 @@ The ORBITAL_INPUT file contains 5 parts : This part gives the bond lengths of the reference systems (dimer or trimer). Generally, the bond lengths are chosen to distribute on both sides of the equilibrium value. For example, for N dimer we use (in Å): - Dis 1.0 1.1 1.5 2.0 3.0 - It means we take 5 reference systems (dimer), and the bond lengths are 1.0 1.1 1.5 2.0 3.0 angstrom, respectively. Every element has reference systems with different bond lengths, which could be found in file $ABACUS/tools/SIAB/2_Generate/DIS.txt. + It means we take 5 reference systems (dimer), and the bond lengths are 1.0 1.1 1.5 2.0 3.0 angstrom, respectively. Every element has reference systems with different bond lengths, which could be found in file $ABACUS/tools/SIAB/DIS.txt. 4. orbital generation The main parameters for orbital generation @@ -142,7 +142,7 @@ The ORBITAL_INPUT file contains 5 parts : the accept rise of spillage when optimizing the kinetic energy -After preparing the ORBITAL_INPUT file, one just needs to run the script and wait for the results. The results will be written into several output files under the directory $element.id_element/$Rcut/, for example 07_N/6/. +After preparing the ORBITAL_INPUT file, one just needs to run the script "$PATH_TO/generate_orbital.sh ORBITAL_INPUT" and wait for the results. The results will be written into several output files under the directory $element.id_element/$Rcut/, for example 07_N/6/. Some output files listed here are useful. - ORBITAL_RESULTS.txt @@ -160,4 +160,4 @@ For some elements, you can download the reference ORBITAL_INPUT files and pseudo A file README is also given and you can decide the parameters with it as a reference. In most cases, you just need to modify the parameters in Section 1, 2. Section 4 may be partially modified if you need higher precision orbitals. The users are not encouraged to change -the settings in sections 5, unless you are very familiar with the code generating algorithms. \ No newline at end of file +the settings in sections 5, unless you are very familiar with the code generating algorithms. diff --git a/doc/input-main.md b/doc/input-main.md index 4f9f06edc0d..c55542ef54f 100644 --- a/doc/input-main.md +++ b/doc/input-main.md @@ -19,15 +19,15 @@ - [Electronic structure](#electronic-structure) - [basis_type](#basis-type) | [ks_solver](#ks-solver) | [nbands](#nbands) | [nbands_istate](#nbands-istate) | [nspin](#nspin) | [occupations](#occupations) | [smearing](#smearing) | [sigma](#sigma) | [mixing_type](#mixing-type) | [mixing_beta](#mixing-beta) | [mixing_ndim](#mixing-ndim) | [mixing_gg0](#mixing-gg0) | [gamma_only](#gamma-only) | [printe](#printe) | [niter](#niter) | [dr2](#dr2) | [charge_extrap](#charge-extrap) + [basis_type](#basis-type) | [ks_solver](#ks-solver) | [nbands](#nbands) | [nbands_istate](#nbands-istate) | [nspin](#nspin) | [occupations](#occupations) | [smearing](#smearing) | [sigma](#sigma) | [mixing_type](#mixing-type) | [mixing_beta](#mixing-beta) | [mixing_ndim](#mixing-ndim) | [mixing_gg0](#mixing-gg0) | [gamma_only](#gamma-only) | [printe](#printe) | [niter](#niter) | [dr2](#dr2) | [charge_extrap](#charge-extrap) | [ocp](#ocp) | [ocp_set](#ocp_set) - [Geometry relaxation](#geometry-relaxation) - [nstep](#nstep) | [force](#force) | [force_thr](#force-thr) | [force_thr_ev](#force-thr-ev) | [force_set](#force-set) | [bfgs_w1](#bfgs-w1) | [bfgs_w2](#bfgs-w2) | [trust_radius_max](#trust-radius-max) | [trust_radius_min](#trust-radius-min) | [trust_radius_ini](#trust-radius-ini) | [stress](#stress) | [stress_thr](#stress-thr) | [press](#press) | [fixed_axes](#fixed-axes) | [move_method](#move-method) | [cg_threshold](#cg-threshold) | [cell_factor](#cell-factor) + [nstep](#nstep) | [force](#force) | [force_thr](#force-thr) | [force_thr_ev](#force-thr-ev) | [force_set](#force-set) | [bfgs_w1](#bfgs-w1) | [bfgs_w2](#bfgs-w2) | [trust_radius_max](#trust-radius-max) | [trust_radius_min](#trust-radius-min) | [trust_radius_ini](#trust-radius-ini) | [stress](#stress) | [stress_thr](#stress-thr) | [press1, press2, press3](#press) | [fixed_axes](#fixed-axes) | [move_method](#move-method) | [cg_threshold](#cg-threshold) | [cell_factor](#cell-factor) - [Variables related to program output](#variables-related-to-program-output) - [mulliken](#mulliken) | [out_charge](#out-charge) | [out_potential](#out-potential) | [out_dm](#out-dm) | [out_wf](#out-wf) | [out_lowf](#out-lowf) | [out_dos](#out-dos) | [out_band](#out-band) | [out_stru](#out-stru) | [out_level](#out_level) | [out_alllog](#out-alllog) | [out_hs](#out-hs) | [out_r](#out-r) | [out_hs2](#out-hs2) + [mulliken](#mulliken) | [out_charge](#out-charge) | [out_potential](#out-potential) | [out_dm](#out-dm) | [out_wf](#out-wf) | [out_lowf](#out-lowf) | [out_dos](#out-dos) | [out_band](#out-band) | [out_stru](#out-stru) | [out_level](#out_level) | [out_alllog](#out-alllog) | [out_hs](#out-hs) | [out_r](#out-r) | [out_hs2](#out-hs2) | [out_element_info](#out-element-info) | [restart_save](#restart_save) | [restart_load](#restart_load) - [Density of states](#density-of-states) @@ -43,17 +43,23 @@ - [Molecular dynamics](#molecular-dynamics) - [md_type](#md-type) | [md_potential](#md-potential) | [md_rstmd](#md-rstmd) | [md_dt](#md_dt) | [md_t](#md-t) | [md_qmass](#md-qmass) | [md_dumpmdfred](#md-dumpmdfred) | [md_fixtemperature](#md-fixtemperature) | [NVT_control](#nvt-control) | [NVT_tau](#nvt-tau) | [MNHC](#mnhc) | [md_ediff](#md-ediff) | [md_ediffg](#md-ediffg) | [rcut_lj](#rcut_lj) | [epsilon_lj](#epsilon_lj) | [sigma_lj](#sigma_lj) + [md_type](#md-type) | [md_potential](#md-potential) | [md_rstmd](#md-rstmd) | [md_dt](#md_dt) | [md_t](#md-t) | [md_qmass](#md-qmass) | [md_dumpmdfred](#md-dumpmdfred) | [md_tfreq](#md-tfreq) | [md_fixtemperature](#md-fixtemperature) | [NVT_control](#nvt-control) | [NVT_tau](#nvt-tau) | [MNHC](#mnhc) | [md_ediff](#md-ediff) | [md_ediffg](#md-ediffg) | [rcut_lj](#rcut_lj) | [epsilon_lj](#epsilon_lj) | [sigma_lj](#sigma_lj) | [direction](#direction) | [velocity](#velocity) | [viscosity](#viscosity) | [tscale](#tscale) | [damp](#damp) - [DFT+U correction](#DFT_U-correction) + [dft_plus_u](#dft_plus_u) | [orbital_corr](#orbital_corr) | [hubbard_u](#hubbard_u) | [hund_j](#hund_j) | [yukawa_potential](#yukawa_potential) | [omc](#omc) + - [VdW correction](#vdw-correction) [vdw_method](#vdw-method) | [vdw_s6](#vdw-s6) | [vdw_s8](#vdw-s8) | [vdw_a1](#vdw-a1) | [vdw_a2](#vdw-a2) | [vdw_d](#vdw-d) | [vdw_abc](#vdw-abc) | [vdw_C6_file](#vdw-C6-file) | [vdw_C6_unit](#vdw-C6-unit) | [vdw_R0_file](#vdw-R0-file) | [vdw_R0_unit](#vdw-R0-unit) | [vdw_model](#vdw-model) | [vdw_radius](#vdw-radius) | [vdw_radius_unit](#vdw-radius-unit) | [vdw_cn_radius](#vdw-cn-radius) | [vdw_cn_radius_unit](#vdw-cn-radius-unit) | [vdw_period](#vdw-period) - [Berry phase and wannier90 interface](#berry-phase-and-wannier90-interface) - [berry_phase](#berry-phase) | [gdir](#gdir) | [towannier90](#towannier90) | [nnkpfile](#nnkpfile) | [wannier_spin](#wannier-spin) | [tddft](#tddft) [vext](#vext) | [vext_dire](#vext-dire) + [berry_phase](#berry-phase) | [gdir](#gdir) | [towannier90](#towannier90) | [nnkpfile](#nnkpfile) | [wannier_spin](#wannier-spin) + + - [TDDFT: time dependent density functional theory](#TDDFT-doc) + + [tddft](#tddft) | [td_dr2](#td_dr2) | [td_dt](#td_dt) | [td_force_dt](#td_force_dt) | [td_vext](#td_vext) | [td_vext_dire](#td_vext_dire) | [td_timescale](#td_timescale) | [td_vexttype](#td_vexttype) | [td_vextout](#td_vextout) | [td_dipoleout](#td_dipoleout) - [Variables useful for debugging](#variables-useful-for-debugging) @@ -292,7 +298,7 @@ This part of variables are used to control general system parameters. - diago_proc - *Type*: Integer - - *Descrption*: If set to a positive number, then it specifies the number of threads used for carrying out diagonalization. Must be less than or equal to total number of MPI threads. Also, when cg diagonalization is used, diago_proc must be same as total number of MPI threads. If set to 0, then it will be set to the number of MPI threads. Normally, it is fine just leaving it to default value. + - *Descrption*: If set to a positive number, then it specifies the number of threads used for carrying out diagonalization. Must be less than or equal to total number of MPI threads. Also, when cg diagonalization is used, diago_proc must be same as total number of MPI threads. If set to 0, then it will be set to the number of MPI threads. Normally, it is fine just leaving it to default value. Only used for pw base. - *Default*: 0 [back to top](#input-file) @@ -605,6 +611,22 @@ calculations. [back to top](#input-file) + +- ocp + - *Type*: Boolean + - *Description*: option for choose whether calcualting constrained DFT or not. + Only used for TDDFT. + - *Default*:0 + + [back to top](#input-file) + +- ocp_set + - *Type*: string + - *Description*: If ocp is true, the ocp_set is a string to set the number of occupancy, like 1 10 * 1 0 1 representing the 13 band occupancy, 12th band occupancy 0 and the rest 1, the code is parsing this string into an array through a regular expression. + - *Default*:none + + [back to top](#input-file) + ### Geometry relaxation This part of variables are used to control the geometry relaxation. @@ -687,11 +709,11 @@ This part of variables are used to control the geometry relaxation. - stress_thr - *Type*: Real - *Description*: The threshold of the stress convergence, it indicates the largest stress among all the directions, the unit is KBar, - - *Default*: 10 + - *Default*: 0.01 [back to top](#input-file) -- press1, 2, 3 +- press1, press2, press3 - *Type*: Real - *Description*: the external pressures along three axes,the compressive stress is taken to be positive, the unit is KBar. - *Default*: 0 @@ -831,6 +853,41 @@ This part of variables are used to control the output of properties. [back to top](#input-file) +- out_element_info + - *Type*: Boolean + - *Description*: When set to 1, ABACUS will generate a new directory under OUT.suffix path named as element name such as 'Si', which contained files "Si-d1-orbital-dru.dat Si-p2-orbital-k.dat Si-s2-orbital-dru.dat + Si-d1-orbital-k.dat Si-p2-orbital-r.dat Si-s2-orbital-k.dat + Si-d1-orbital-r.dat Si-p2-orbital-ru.dat Si-s2-orbital-r.dat + Si-d1-orbital-ru.dat Si-p-proj-k.dat Si-s2-orbital-ru.dat + Si.NONLOCAL Si-p-proj-r.dat Si-s-proj-k.dat + Si-p1-orbital-dru.dat Si-p-proj-ru.dat Si-s-proj-r.dat + Si-p1-orbital-k.dat Si-s1-orbital-dru.dat Si-s-proj-ru.dat + Si-p1-orbital-r.dat Si-s1-orbital-k.dat v_loc_g.dat + Si-p1-orbital-ru.dat Si-s1-orbital-r.dat + Si-p2-orbital-dru.dat Si-s1-orbital-ru.dat " for example. + + - *Default*: 0 + + [back to top](#input-file) + +- restart_save + - *Type*: Boolean + - *Description*: Only for LCAO, store charge density file and H matrix file every scf step for restart. + - *Default*: 0 + + [back to top](#input-file) + +- restart_load + - *Type*: Boolean + - *Description*: Only for LCAO, used for restart, only if that: + * set restart_save as true and do scf calculation before. + * please ensure suffix is same with calculation before and density file and H matrix file is exist. + + restart from stored density file and H matrix file. + - *Default*: 0 + + [back to top](#input-file) + ### Density of states This part of variables are used to control the calculation of DOS. @@ -859,7 +916,7 @@ This part of variables are used to control the calculation of DOS. This part of variables are used to control the addition of an external electric field. It is achieved by adding a saw-like potential to the local ionic potential. - efield - - *Type*: Bool + - *Type*: Boolean - *Description*: Controls whether to add the external electric field. When set to 1, the electric field is turned on. When set to 0, there is no electric field. - *Default*: 0. @@ -895,9 +952,10 @@ This part of variables are used to control the addition of an external electric ### DeePKS This part of variables are used to control the usage of DeePKS method (a comprehensive data-driven approach to improve accuracy of DFT). +Warning: this function is not robust enough for version 2.2.0. Please try these variables in https://github.com/deepmodeling/abacus-develop/tree/deepks . - out_descriptor - - *Type*: Bool + - *Type*: Boolean - *Description*: when set to 1, ABACUS will calculate and output descriptor for DeePKS training. In `LCAO` calculation, a path of *.orb file is needed to be specified under `NUMERICAL_DESCRIPTOR`in `STRU`file. For example: ``` NUMERICAL_ORBITAL @@ -917,7 +975,7 @@ This part of variables are used to control the usage of DeePKS method (a compreh [back to top](#input-file) - deepks_scf - - *Type*: Bool + - *Type*: Boolean - *Description*: only when deepks is enabled in `LCAO` calculation can this variable set to 1. Then, a trained, traced model file is needed for self-consistant field iteration in DeePKS method. - *Default*: 0 @@ -1053,10 +1111,13 @@ This part of variables are used to control the molecular dynamics calculations. - md_type - *Type*: Integer - *Description*: control the ensemble to run md. - - 0: When set to 0, ABACUS will use NVE ensemble; - - 1: When set to 1, ABACUS will use NVT ensemble with Nose Hoover method; - - 2: When set to 2, ABACUS will use NVT ensemble with Velosity Scaling method; - - *Default*: 1 + - -1: FIRE method to relax; + - 0: NVE ensemble; + - 1: NVT ensemble with Anderson thermostat; + - 2: NVT ensemble with Nose Hoover Chain; + - 3: NVT ensemble with Langevin method; + - 4: MSST method; + - *Default*: 2 [back to top](#input-file) @@ -1071,17 +1132,17 @@ This part of variables are used to control the molecular dynamics calculations. [back to top](#input-file) - md_rstmd - - *Type*: Bool + - *Type*: Boolean - *Description*: to control whether restart md. - - 0:When set to 0, ABACUS will calculate md normolly. - - 1:When set to 1, ABACUS will calculate md from last step in your test before. + - 0: When set to 0, ABACUS will calculate md normolly. + - 1: When set to 1, ABACUS will calculate md from last step in your test before. - *Default*: 0 [back to top](#input-file) - md_dt - *Type*: Double - *Description*: This is the time step(fs) used in md simulation . - - *Default*: No default + - *Default*: 1 [back to top](#input-file) - md_tfirst & md_tlast @@ -1092,8 +1153,8 @@ This part of variables are used to control the molecular dynamics calculations. [back to top](#input-file) - md_qmass - *Type*: Double - - *Description*: Inertia of extended system variable. Used only when md_type is 1 or 2, you should set a number which is larger than 0. If you want to autoset this by ABACUS,just set it to 0. - - *Default*: 0 + - *Description*: Inertia of extended system variable. Used only when md_type is 4, you should set a number which is larger than 0. Note that Qmass of NHC is set by md_tfreq. + - *Default*: No default [back to top](#input-file) - md_dumpmdfred @@ -1103,6 +1164,14 @@ This part of variables are used to control the molecular dynamics calculations. [back to top](#input-file) +- md_tfreq + - *Type*: Real + - *Description*: + - Oscillation frequency, used to determine Qmass of NHC; + - 1/(md_tfreq*md_dt) is collision probability in Anderson method. + - *Default*: 1.0 + + [back to top](#input-file) - md_fixtemperature - *Type*: Integer @@ -1116,7 +1185,7 @@ This part of variables are used to control the molecular dynamics calculations. - NVT_control - *Type*: Integer - *Description*: Specifies which type of thermostat is used. - - 1: Nose-Hoover + - 1: Nose-Hoover-chains - 2: Langevin - 3: Andersen - *Default*: 1 @@ -1172,45 +1241,80 @@ This part of variables are used to control the molecular dynamics calculations. [back to top](#input-file) +- direction + - *Type*: Integer + - *Description*: the direction of shock wave for MSST. + - *Default*: 2 (z direction) + + [back to top](#input-file) + +- velocity + - *Type*: Real + - *Description*: the velocity of shock wave (\AA/fs) for MSST. + - *Default*: 0 + + [back to top](#input-file) + +- viscosity + - *Type*: Real + - *Description*: artificial viscosity (mass/length/time) for MSST. + - *Default*: 0 + + [back to top](#input-file) + +- tscale + - *Type*: Real + - *Description*: reduction in initial temperature (0~1) used to compress volume in MSST. + - *Default*: 0 + + [back to top](#input-file) + +- damp + - *Type*: Real + - *Description*: damping parameter (fs) used to add force in Langevin method. + - *Default*: 1 + + [back to top](#input-file) + ### DFT+U correction This part of variables are used to control DFT+U correlated parameters -- dft_plus_u - - *Type*: Bool +- dft_plus_u + - *Type*: Boolean - *Description*: If set to 1, ABCUS will calculate plus U correction, which is especially important for correlated electron. - *Default*: 0 [back to top](#input-file) -- orbital_corr +- orbital_corr - *Type*: Int - *Description*: $l_1,l_2,l_3,\ldots$ for atom type 1,2,3 respectively.(usually 2 for d electrons and 3 for f electrons) .Specify which orbits need plus U correction for each atom. If set to -1, the correction would not be calculate for this atom. - *Default*: None [back to top](#input-file) -- hubbard_u +- hubbard_u - *Type*: Real - *Description*: Hubbard Coulomb interaction parameter U(ev) in plus U correction,which should be specified for each atom unless Yukawa potential is use. ABACUS use a simplified scheme which only need U and J for each atom. - *Default*: 0.0 [back to top](#input-file) -- hund_j +- hund_j - *Type*: Real - *Description*: Hund exchange parameter J(ev) in plus U correction ,which should be specified for each atom unless Yukawa potential is use. ABACUS use a simplified scheme which only need U and J for each atom. - *Default*: 0.0 [back to top](#input-file) -- yukawa_potential - - *Type*: Bool +- yukawa_potential + - *Type*: Boolean - *Description*: whether use the local screen Coulomb potential method to calculate the value of U and J. If this is set to 1, hubbard_u and hund_j do not need to be specified. - *Default*: 0 [back to top](#input-file) -- omc - - *Type*: Bool +- omc + - *Type*: Boolean - *Description*: whether turn on occupation matrix control method or not - *Default*: 0 @@ -1361,6 +1465,8 @@ This part of variables are used to control berry phase and wannier90 interfacae - *Default*: up [back to top](#input-file) + +### TDDFT: time dependent density functional theory - tddft - *Type*: Integer - *Description*: @@ -1369,7 +1475,25 @@ This part of variables are used to control berry phase and wannier90 interfacae - *Default*: 0 [back to top](#input-file) -- vext +- td_dr2 + - *Type*: Double + - *Description*: Accuracy of electron convergence when doing time-dependent evolution. + - *Default*: 1e-9 + + [back to top](#input-file) +- td_dt + - *Type*: Double + - *Description*: Time-dependent evolution time step. (fs) + - *Default*: 0.02 + + [back to top](#input-file) +- td_force_dt + - *Type*: Double + - *Description*: Time-dependent evolution force changes time step. (fs) + - *Default*: 0.02 + + [back to top](#input-file) +- td_vext - *Type*: Integer - *Description*: - 1: add a laser material interaction (extern laser field). @@ -1377,7 +1501,7 @@ This part of variables are used to control berry phase and wannier90 interfacae - *Default*: 0 [back to top](#input-file) -- vext_dire +- td_vext_dire - *Type*: Integer - *Description*: - 1: the direction of external light field is along x axis. @@ -1385,6 +1509,37 @@ This part of variables are used to control berry phase and wannier90 interfacae - 3: the direction of external light field is along z axis. - *Default*: 1 + [back to top](#input-file) +- td_timescale + - *Type*: Double + - *Description*: Time range of external electric field application. (fs) + - *Default*: 0.5 + + [back to top](#input-file) +- td_vexttype + - *Type*: Integer + - *Description*: + - 1: Gaussian-type light field. + - 2: Delta function form light field. + - 3: Trigonometric function form light field. + - *Default*: 1 + + [back to top](#input-file) +- td_vextout + - *Type*: Integer + - *Description*: + - 1: Output external electric field. + - 0: do not Output external electric field. + - *Default*: 0 + + [back to top](#input-file) +- td_dipoleout + - *Type*: Integer + - *Description*: + - 1: Output dipole. + - 0: do not Output dipole. + - *Default*: 0 + [back to top](#input-file) ### Variables useful for debugging diff --git a/source/Makefile.Objects b/source/Makefile.Objects index a7ff0bc5f66..4df01cc1cb6 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -55,9 +55,6 @@ chi0_hilbert.o\ chi0_standard.o\ epsilon0_pwscf.o\ epsilon0_vasp.o\ -MD_basic.o\ -MD_thermo.o\ -MD_fire.o\ MD_func.o\ exx_lip.o\ soc.o\ @@ -256,6 +253,7 @@ write_rho_dipole.o\ write_HS.o\ write_HS_R.o\ write_dm.o\ +write_wfc_realspace.o\ potential_libxc.o \ potential_libxc_meta.o \ efield.o \ @@ -281,6 +279,7 @@ variable_cell.o\ dftu.o\ dftu_yukawa.o\ dftu_relax.o\ +dmft.o \ OBJS_COMMON=atom_spec.o \ unitcell.o \ @@ -297,6 +296,13 @@ run_md_classic.o\ LJ_potential.o\ DP_potential.o\ cmd_neighbor.o\ +verlet.o\ +NVE.o\ +MSST.o\ +NVT_ADS.o\ +NVT_NHC.o\ +FIRE.o\ +Langevin.o\ dos.o \ inverse_matrix.o \ energy.o \ diff --git a/source/input.cpp b/source/input.cpp index 773a49b6078..a87ad57ddd1 100644 --- a/source/input.cpp +++ b/source/input.cpp @@ -137,7 +137,6 @@ void Input::Default(void) opt_epsilon2 = false;//mohan add 2010-03-24 opt_nbands = 0; - lda_plus_u = false; //---------------------------------------------------------- // electrons / spin //---------------------------------------------------------- @@ -158,7 +157,6 @@ void Input::Default(void) symmetry=false; set_vel=false; symmetry_prec = 1.0e-5; //LiuXh add 2021-08-12, accuracy for symmetry - mlwf_flag=false; force=0; force_set=false; force_thr=1.0e-3; @@ -221,7 +219,7 @@ void Input::Default(void) //---------------------------------------------------------- dr2 = 1.0e-9; niter = 40; - nstep = 1; + this->nstep = 0; out_stru = 0; //---------------------------------------------------------- // occupation @@ -253,6 +251,7 @@ void Input::Default(void) out_potential = 0; out_wf = 0; + out_wf_r = 0; out_dos = 0; out_band = 0; out_hs = 0; @@ -265,6 +264,7 @@ void Input::Default(void) dos_edelta_ev = 0.01;//(ev) dos_scale = 0.01; b_coef = 0.07; + out_element_info = false; //---------------------------------------------------------- // LCAO //---------------------------------------------------------- @@ -282,33 +282,6 @@ void Input::Default(void) selinv_mu = -1.0; selinv_threshold = 1.0e-3; selinv_niter = 50; -//---------------------------------------------------------- -// Molecular Dynamics -//---------------------------------------------------------- -/* - md_dt=20.0; //unit is 1 a.u., which is 4.8378*10e-17 s - md_restart=0; - md_tolv=100.0; - md_thermostat="not_controlled"; //"rescaling","rescale-v","rescale-t","reduce-t"... - md_temp0=300; //kelvin - md_tstep=1; //reduec md_delt every md_tstep step. - md_delt=1.0; -*/ - -/* //---------------------------------------------------------- -// vdwD2 //Peize Lin add 2014-03-31, update 2015-09-30 -//---------------------------------------------------------- - vdwD2=false; - vdwD2_scaling=0.75; - vdwD2_d=20; - vdwD2_C6_file="default"; - vdwD2_C6_unit="Jnm6/mol"; - vdwD2_R0_file="default"; - vdwD2_R0_unit="A"; - vdwD2_model="radius"; - vdwD2_period = {3,3,3}; - vdwD2_radius=30.0/ModuleBase::BOHR_TO_A; - vdwD2_radius_unit="Bohr"; */ //---------------------------------------------------------- // vdw //jiyy add 2019-08-04 @@ -466,6 +439,11 @@ void Input::Default(void) omc = false; dftu_type = 2; +//========================================================== +// DFT+DMFT Xin Qu added on 2020-08 +//========================================================== + dft_plus_dmft = false; + return; } @@ -663,10 +641,6 @@ bool Input::Read(const std::string &fn) { read_value(ifs, opt_nbands); } - else if (strcmp("lda_plus_u", word) == 0)// lda + u - { - read_value(ifs, lda_plus_u); - } //---------------------------------------------------------- // electrons / spin //---------------------------------------------------------- @@ -730,10 +704,6 @@ bool Input::Read(const std::string &fn) { read_value(ifs, symmetry_prec); } - else if (strcmp("mlwf_flag", word) == 0) - { - read_value(ifs, mlwf_flag); - } else if (strcmp("force", word) == 0) { read_value(ifs, force); @@ -947,7 +917,7 @@ bool Input::Read(const std::string &fn) } else if (strcmp("nstep", word) == 0) { - read_value(ifs, nstep); + read_value(ifs, this->nstep); } else if (strcmp("out_stru", word) == 0) { @@ -1060,6 +1030,10 @@ bool Input::Read(const std::string &fn) else if (strcmp("out_wf", word) == 0) { read_value(ifs, out_wf); + } + else if (strcmp("out_wf_r", word) == 0) + { + read_value(ifs, out_wf_r); } //mohan add 20090909 else if (strcmp("out_dos", word) == 0) @@ -1091,6 +1065,10 @@ bool Input::Read(const std::string &fn) else if (strcmp("out_alllog", word) == 0) { read_value(ifs, out_alllog); + } + else if (strcmp("out_element_info", word) == 0) + { + read_value(ifs, out_element_info); } else if (strcmp("dos_emin_ev", word) == 0) { @@ -1162,37 +1140,7 @@ bool Input::Read(const std::string &fn) read_value(ifs, selinv_niter); } // about molecular dynamics -/* - else if (strcmp("md_dt", word) == 0) - { - read_value(ifs, md_dt); - } - else if (strcmp("md_restart", word) == 0) - { - read_value(ifs, md_restart); - } - else if (strcmp("md_tolv", word) == 0) - { - read_value(ifs, md_tolv); - } - else if (strcmp("md_thermostat", word) == 0) - { - read_value(ifs, md_thermostat); - } - else if (strcmp("md_temp0", word) == 0) - { - read_value(ifs, md_temp0); - } - else if (strcmp("md_tstep", word) == 0) - { - read_value(ifs, md_tstep); - } - else if (strcmp("md_delt", word) == 0) - { - read_value(ifs, md_delt); - } -*/ -//added begin by zheng daye + //added begin by zheng daye else if (strcmp("md_mdtype",word) == 0) { read_value(ifs, mdp.mdtype); @@ -1249,7 +1197,7 @@ bool Input::Read(const std::string &fn) { read_value(ifs,mdp.ediffg ); } -//added by zheng daye + //added by zheng daye //---------------------------------------------------------- // Classic MD // Yu Liu add 2021-07-30 @@ -1270,6 +1218,30 @@ bool Input::Read(const std::string &fn) { read_value(ifs, mdp.md_potential); } + else if (strcmp("direction",word) == 0) + { + read_value(ifs, mdp.direction); + } + else if (strcmp("velocity",word) == 0) + { + read_value(ifs, mdp.velocity); + } + else if (strcmp("viscosity",word) == 0) + { + read_value(ifs, mdp.viscosity); + } + else if (strcmp("tscale",word) == 0) + { + read_value(ifs, mdp.tscale); + } + else if (strcmp("md_tfreq",word) == 0) + { + read_value(ifs, mdp.tfreq); + } + else if (strcmp("md_damp",word) == 0) + { + read_value(ifs, mdp.damp); + } //---------------------------------------------------------- // tddft // Fuxiang He add 2016-10-26 @@ -1326,57 +1298,6 @@ bool Input::Read(const std::string &fn) { read_value(ifs,td_dipoleout ); } - - -/* //---------------------------------------------------------- -// vdwD2 -// Peize Lin add 2014-03-31 -//---------------------------------------------------------- - else if (strcmp("vdwd2", word) == 0) - { - read_value(ifs, vdwD2); - } - else if (strcmp("vdwd2_scaling", word) == 0) - { - read_value(ifs, vdwD2_scaling); - } - else if (strcmp("vdwd2_d", word) == 0) - { - read_value(ifs, vdwD2_d); - } - else if (strcmp("vdwd2_c6_file", word) == 0) - { - read_value(ifs, vdwD2_C6_file); - } - else if (strcmp("vdwd2_c6_unit", word) == 0) - { - read_value(ifs, vdwD2_C6_unit); - } - else if (strcmp("vdwd2_r0_file", word) == 0) - { - read_value(ifs, vdwD2_R0_file); - } - else if (strcmp("vdwd2_r0_unit", word) == 0) - { - read_value(ifs, vdwD2_R0_unit); - } - else if (strcmp("vdwd2_model", word) == 0) - { - read_value(ifs, vdwD2_model); - } - else if (strcmp("vdwd2_period", word) == 0) - { - ifs >> vdwD2_period.x >> vdwD2_period.y; - read_value(ifs, vdwD2_period.z); - } - else if (strcmp("vdwd2_radius", word) == 0) - { - read_value(ifs, vdwD2_radius); - } - else if (strcmp("vdwd2_radius_unit", word) == 0) - { - read_value(ifs, vdwD2_radius_unit); - } */ //---------------------------------------------------------- // vdw // jiyy add 2019-08-04 @@ -1464,14 +1385,6 @@ bool Input::Read(const std::string &fn) //-------------------------------------------------------- // epsilon pengfei Li 2016-11-23 //-------------------------------------------------------- - //else if (strcmp("epsilon", word) == 0) - //{ - // read_value(ifs, epsilon); - //} - //else if (strcmp("epsilon_choice", word) == 0) - //{ - // read_value(ifs, epsilon_choice); - //} else if (strcmp("spectral_type", word) == 0) { read_value(ifs, spectral_type); @@ -1512,10 +1425,6 @@ bool Input::Read(const std::string &fn) { read_value(ifs, ecut_chi); } - //else if (strcmp("oband", word) == 0) - //{ - // read_value(ifs, oband); - //} else if (strcmp("q_start", word) == 0) { ifs >> q_start[0]; ifs >> q_start[1]; read_value(ifs, q_start[2]); @@ -1524,14 +1433,6 @@ bool Input::Read(const std::string &fn) { ifs >> q_direct[0]; ifs >> q_direct[1]; read_value(ifs, q_direct[2]); } - //else if (strcmp("start_q", word) == 0) - //{ - // read_value(ifs, start_q); - //} - //else if (strcmp("interval_q", word) == 0) - //{ - // read_value(ifs, interval_q); - //} else if (strcmp("nq", word) == 0) { read_value(ifs, nq); @@ -1576,18 +1477,6 @@ bool Input::Read(const std::string &fn) getline(ifs, GlobalV::ocp_set); // ifs.ignore(150, '\n'); } - // else if (strcmp("ocp_n", word) == 0) - // { - // read_value(ifs, ocp_n); - // } - // else if (strcmp("ocp_kb", word) == 0) - // { - // for(int i=0; i<(ocp_n-1); i++) - // { - // ifs >> GlobalV::ocp_kb[i]; - // } - // read_value(ifs, GlobalV::ocp_kb[ocp_n-1]); - // } else if (strcmp("mulliken", word) == 0) { read_value(ifs, GlobalV::mulliken); @@ -1597,14 +1486,6 @@ bool Input::Read(const std::string &fn) ifs >> lcao_box[0]; ifs >> lcao_box[1]; read_value(ifs, lcao_box[2]); } - //else if (strcmp("epsilon0", word) == 0) - //{ - // read_value(ifs, epsilon0); - //} - //else if (strcmp("intersmear", word) == 0) - //{ - // read_value(ifs, intersmear); - //} else if (strcmp("intrasmear", word) == 0) { read_value(ifs, intrasmear); @@ -1621,10 +1502,6 @@ bool Input::Read(const std::string &fn) { read_value(ifs, eps_degauss); } - //else if (strcmp("epsilon0_choice", word) == 0) - //{ - // read_value(ifs, epsilon0_choice); - //} //---------------------------------------------------------- // exx // Peize Lin add 2018-06-20 @@ -1713,22 +1590,6 @@ bool Input::Read(const std::string &fn) { read_value(ifs, soc_lambda); } -/* else if (strcmp("angle1", word) == 0) - { - angle1.resize(ntype); - for(auto &i:angle1) - read_value(ifs, i); - } - else if (strcmp("angle2", word) == 0) - { - angle2.resize(ntype); - for (auto &i : angle2) - read_value(ifs, i); - }*/ - //else if (strcmp("epsilon0_choice", word) == 0) - //{ - // read_value(ifs, epsilon0_choice); - //} else if (strcmp("cell_factor", word) == 0) { read_value(ifs, cell_factor); @@ -1741,81 +1602,6 @@ bool Input::Read(const std::string &fn) { read_value(ifs, test_just_neighbor); } -//--------------- -//start magnetic -/* -#ifndef __CMD - else if (strcmp("magmom", word) == 0) - { - n_mag_at=0; - stringstream sstr; - string s; - getline(ifs,s); - sstr.str(s); - int tmplength=s.length(); - int at_per_mag[tmplength]; - double mags[tmplength]; - int n_magmom=0; - s=""; - //1 3*2 6*1 - while(sstr.good()) - { - sstr>>s; - string s1; - string s2; - bool mul=0;// if this parameter is the form n*m - for(int i=0;i='0'&& s[i]<='9') or s[i]=='.' or s[i]=='+' or s[i]=='-') - { - s1.push_back(s[i]); - } - else if (s[i]=='*') - { - s2=s1; - s1=""; - mul=true; - } - else - { - std::cout<<"Unrecognized character"<=at_per_mag[n_m]) - { - n_n+=at_per_mag[n_m]; - n_m+=1; - } - atom_mag[i]=mags[n_m]; - cout<<"atom_mag"<> dft_plus_dmft; + } +//---------------------------------------------------------------------------------- else { //xiaohui add 2015-09-15 @@ -1978,7 +1771,7 @@ bool Input::Read(const std::string &fn) exit(0); } - if( (orbital_corr[i]==-1) && (orbital_corr[i]==0) && (orbital_corr[i]!=1) && (orbital_corr[i]!=2) && (orbital_corr[i]!=3) ) + if( (orbital_corr[i]!=-1) && (orbital_corr[i]!=0) && (orbital_corr[i]!=1) && (orbital_corr[i]!=2) && (orbital_corr[i]!=3) ) { std::cout << " WRONG ARGUMENTS OF orbital_corr " << std::endl; exit(0); @@ -1997,9 +1790,102 @@ bool Input::Read(const std::string &fn) exit(0); } + if(strcmp("genelpa", ks_solver.c_str())!=0 && strcmp(ks_solver.c_str(),"scalapack_gvx")!=0 ) + { + std::cout << " WRONG ARGUMENTS OF ks_solver in DFT+U routine, only genelpa and scalapack_gvx are supportted " << std::endl; + exit(0); + } + + } + +//---------------------------------------------------------- +// DFT+DMFT Xin Qu added on 2020-08 +//---------------------------------------------------------- + if(dft_plus_dmft) + { + ifs.clear(); + ifs.seekg(0); //move to the beginning of the file + ifs.rdstate(); + while (ifs.good()) + { + ifs >> word1; + strtolower(word1, word); //convert uppercase std::string to lower case; word1 --> word + + if(strcmp("hubbard_u", word)==0) + { + for(int i=0; i> hubbard_u[i]; + hubbard_u[i] /= ModuleBase::Ry_to_eV; + } + } + else if (strcmp("hund_j", word)==0) + { + for(int i=0;i> hund_j[i]; + hund_j[i] /= ModuleBase::Ry_to_eV; + } + } + else if(strcmp("orbital_corr", word)==0) + { + for(int i=0;i> orbital_corr[i]; + } + } + else ifs.ignore(150, '\n'); + + if (ifs.eof() != 0) break; + } + + for(int i=0; instep ); Parallel_Common::bcast_int( out_stru ); //mohan add 2012-03-23 //Parallel_Common::bcast_string( occupations ); @@ -2227,6 +2111,7 @@ void Input::Bcast() Parallel_Common::bcast_int(out_potential); Parallel_Common::bcast_int( out_wf ); + Parallel_Common::bcast_int( out_wf_r ); Parallel_Common::bcast_int( out_dos ); Parallel_Common::bcast_int( out_band ); Parallel_Common::bcast_int( out_hs ); @@ -2234,6 +2119,7 @@ void Input::Bcast() Parallel_Common::bcast_int( out_r_matrix ); // jingan add 2019-8-14 Parallel_Common::bcast_bool( out_lowf ); Parallel_Common::bcast_bool( out_alllog ); + Parallel_Common::bcast_bool( out_element_info ); Parallel_Common::bcast_double( dos_emin_ev ); Parallel_Common::bcast_double( dos_emax_ev ); @@ -2284,6 +2170,12 @@ void Input::Bcast() Parallel_Common::bcast_double(mdp.epsilon_lj); Parallel_Common::bcast_double(mdp.sigma_lj); Parallel_Common::bcast_string(mdp.md_potential); + Parallel_Common::bcast_int(mdp.direction); + Parallel_Common::bcast_double(mdp.velocity); + Parallel_Common::bcast_double(mdp.viscosity); + Parallel_Common::bcast_double(mdp.tscale); + Parallel_Common::bcast_double(mdp.tfreq); + Parallel_Common::bcast_double(mdp.damp); /* // Peize Lin add 2014-04-07 Parallel_Common::bcast_bool( vdwD2 ); Parallel_Common::bcast_double( vdwD2_scaling ); @@ -2439,7 +2331,7 @@ void Input::Bcast() //----------------------------------------------------------------------------------- //DFT+U (added by Quxin 2020-10-29) //----------------------------------------------------------------------------------- - Parallel_Common::bcast_bool( dft_plus_u ); + Parallel_Common::bcast_bool( dft_plus_u ); Parallel_Common::bcast_bool( yukawa_potential ); Parallel_Common::bcast_bool( omc ); Parallel_Common::bcast_int(dftu_type); @@ -2459,6 +2351,11 @@ void Input::Bcast() Parallel_Common::bcast_int(orbital_corr[i]); } +//----------------------------------------------------------------------------------- +//DFT+DMFT (added by Quxin 2020-08) +//----------------------------------------------------------------------------------- + Parallel_Common::bcast_bool( dft_plus_dmft ); + return; } #endif @@ -2475,6 +2372,10 @@ void Input::Check(void) //std::cout << "diago_proc=" << diago_proc << std::endl; //std::cout << " NPROC=" << GlobalV::NPROC << std::endl; + if(diago_proc>1 && basis_type=="lcao") + { + ModuleBase::WARNING_QUIT("Input", "please don't set diago_proc with lcao base"); + } if(diago_proc<=0) { diago_proc = GlobalV::NPROC; @@ -2484,19 +2385,6 @@ void Input::Check(void) diago_proc = GlobalV::NPROC; } - // mohan add 2010/03/29 - //if(!local_basis && diago_type=="lapack") xiaohui modify 2013-09-01 - //if(basis_type=="pw" && ks_solver=="lapack") xiaohui modify 2013-09-04 //xiaohui add 2013-09-01 - //{ - // ModuleBase::WARNING_QUIT("Input","lapack can not be used in plane wave basis."); - //} xiaohui modify 2013-09-04 - - //xiaohui move 4 lines, 2015-09-30 - //if(symmetry) - //{ - // ModuleBase::WARNING("Input","symmetry is only correct for total energy calculations now,not for nonlocal force." ); - //} - if (efield && symmetry) { symmetry = false; @@ -2556,7 +2444,7 @@ void Input::Check(void) std::cout<<"sorry, can't calculate force with soc now, would be implement in next version!"<nstep = 1; } else if (calculation == "scf-sto") // qianrui 2021-2-20 @@ -2566,6 +2454,7 @@ void Input::Check(void) mem_saver = 0; ModuleBase::GlobalFunc::AUTO_SET("mem_savre","0"); } + this->nstep = 1; } else if (calculation == "relax") // pengfei 2014-10-13 { @@ -2575,12 +2464,13 @@ void Input::Check(void) ModuleBase::GlobalFunc::AUTO_SET("mem_savre","0"); } force = 1; + if(! this->nstep) this->nstep = 50; } else if (calculation == "nscf") { GlobalV::CALCULATION = "nscf"; - nstep = 1; + this->nstep = 1; out_stru = 0; //if (local_basis == 0 && linear_scaling == 0) xiaohui modify 2013-09-01 @@ -2604,7 +2494,7 @@ void Input::Check(void) else if(calculation == "istate") { GlobalV::CALCULATION = "istate"; - nstep = 1; + this->nstep = 1; out_stru = 0; out_dos = 0; out_band = 0; @@ -2625,7 +2515,7 @@ void Input::Check(void) else if(calculation == "ienvelope") { GlobalV::CALCULATION = "ienvelope"; // mohan fix 2011-11-04 - nstep = 1; + this->nstep = 1; out_stru = 0; out_dos = 0; out_band = 0; @@ -2647,6 +2537,10 @@ void Input::Check(void) GlobalV::CALCULATION = "md"; symmetry = false; force = 1; + if(this->nstep==0){ + GlobalV::ofs_running<<"nstep should be set. Autoset nstep to 50!"<nstep = 50; + } if(!out_md_control) out_level = "m";//zhengdy add 2019-04-07 //deal with input parameters , 2019-04-30 @@ -2677,9 +2571,11 @@ void Input::Check(void) { force = 1; stress = 1; + if(! this->nstep) this->nstep = 50; } else if(calculation == "test") { + this->nstep = 1; } else { @@ -3005,14 +2901,6 @@ void Input::Check(void) { ModuleBase::WARNING_QUIT("INPUT","You must choose a direction!"); } - //if( oband > nbands) - //{ - // ModuleBase::WARNING_QUIT("INPUT","oband must <= nbands"); - //} - // if( oband == 1) - // { - // oband = nbands; - // } } if(exx_hybrid_type!="no" && diff --git a/source/input.h b/source/input.h index 5d1c3eab523..7c8047435e6 100644 --- a/source/input.h +++ b/source/input.h @@ -63,8 +63,6 @@ class Input std::string NNKP; // add by jingan for wannier90 std::string wannier_spin; // add by jingan for wannier90 - bool mlwf_flag; // add by mohan - //========================================================== // Stochastic DFT //========================================================== @@ -89,7 +87,6 @@ class Input //========================================================== bool opt_epsilon2; // true : calculate the dielectric functions int opt_nbands; // number of bands for optical transition matrix - bool lda_plus_u; // true : lda plus u calculation //========================================================== // electrons / spin @@ -222,6 +219,7 @@ class Input int out_dm; // output density matrix. int out_potential; // yes or no int out_wf; // 0: no; 1: txt; 2: dat + int out_wf_r; // 0: no; 1: yes int out_dos; // dos calculation. mohan add 20090909 int out_band; // band calculation pengfei 2014-10-13 int out_hs; // output H matrix and S matrix in local basis. @@ -229,6 +227,7 @@ class Input int out_r_matrix; // jingan add 2019-8-14, output r(R) matrix. bool out_lowf; // output the wave functions in local basis. bool out_alllog; // output all logs. + bool out_element_info; // output infomation of all element double dos_emin_ev; double dos_emax_ev; @@ -447,6 +446,11 @@ class Input int dftu_type; //1:rotationally invarient formalism; 2:simplified form(default) int double_counting; // 1:FLL(fully localized limit)(default); 2:AMF(around mean field) +//========================================================== +// DFT+DMFT Xin Qu added on 2021-08 +//========================================================== + bool dft_plus_dmft; //true:DFT+U correction; false：standard DFT calcullation(default) + //========================================================== // DeepKS -- added by caoyu and mohan //========================================================== diff --git a/source/input_conv.cpp b/source/input_conv.cpp index 1755ebd37d6..5f9f1d1f532 100644 --- a/source/input_conv.cpp +++ b/source/input_conv.cpp @@ -83,6 +83,7 @@ void Input_Conv::Convert(void) GlobalV::PRESS1 = INPUT.press1; GlobalV::PRESS2 = INPUT.press2; GlobalV::PRESS3 = INPUT.press3; + GlobalV::out_element_info = INPUT.out_element_info; #ifdef __LCAO Force_Stress_LCAO::force_invalid_threshold_ev = INPUT.force_thr_ev2; #endif @@ -398,8 +399,10 @@ void Input_Conv::Convert(void) - // jiyy add 2020.10.11 - // fix bugs of ocp_set -- Yuanbo Li 2021/8/17 + // setting for constrained DFT, jiyy add 2020.10.11 + // For example, when we studying nitrogen-vacancy center, + // it requires an additional excitation of an electron conduction band to simulate the excited state, + // used for TDDFT only. if(GlobalV::ocp == 1) { int count = 0; @@ -591,6 +594,7 @@ void Input_Conv::Convert(void) GlobalC::CHR.nelec = INPUT.nelec; GlobalC::pot.out_potential = INPUT.out_potential; GlobalC::wf.out_wf = INPUT.out_wf; + GlobalC::wf.out_wf_r = INPUT.out_wf_r; GlobalC::en.out_dos = INPUT.out_dos; GlobalC::en.out_band = INPUT.out_band; #ifdef __LCAO diff --git a/source/module_base/constants.h b/source/module_base/constants.h index d863028e561..86e10f44e6b 100644 --- a/source/module_base/constants.h +++ b/source/module_base/constants.h @@ -72,7 +72,7 @@ const double ANGSTROM_AU = 1.8897270; // au //const double AU_TERAHERTZ = 2.418e-5; // THz //const double TERAHERTZ = 2.418e-5; // from au to THz //const double AU_SEC = 2.4189e-17; // sec -//const double AU_PS = 2.4189e-5; // sec +const double AU_to_FS = 2.418884326505e-2; // from a.u. to fs //const double rhothr = 1.0e-5; // tolerance //const double gsmall = 1.0e-12; const double e2 = 2.0; // the square of the electron charge diff --git a/source/module_base/global_variable.cpp b/source/module_base/global_variable.cpp index 31983fadbf4..f1bb46a1604 100644 --- a/source/module_base/global_variable.cpp +++ b/source/module_base/global_variable.cpp @@ -185,4 +185,6 @@ bool out_descriptor = false; //caoyu add 2021-10-16 for DeePKS bool deepks_scf = false; //caoyu add 2021-10-16 for DeePKS int vnl_method = 1; //set defauld vnl method as old, added by zhengdy 2021-10-11 + +bool out_element_info = false; //added by zhengdy 2021-11-26 } diff --git a/source/module_base/global_variable.h b/source/module_base/global_variable.h index 75f9373d4e5..9c68ae56893 100644 --- a/source/module_base/global_variable.h +++ b/source/module_base/global_variable.h @@ -203,5 +203,7 @@ extern bool deepks_scf; //caoyu add 2021-10-16 for DeePKS //method for dealing with non-local potential in Hamiltonian matrix, 0 for old, 1 for new extern int vnl_method; +//whether or not output information for each element +extern bool out_element_info; } #endif diff --git a/source/module_base/matrix3.h b/source/module_base/matrix3.h index 9167e99be16..5a120b5926b 100644 --- a/source/module_base/matrix3.h +++ b/source/module_base/matrix3.h @@ -15,7 +15,7 @@ class Matrix3 { /* data */ public: - // element eij:i_column,j_row + // element eij: i_row, j_column double e11, e12, e13, e21, e22, e23, e31, e32, e33; /* Constructors and destructor */ diff --git a/source/module_base/timer.cpp b/source/module_base/timer.cpp index 22ac495546c..cf29c267be4 100644 --- a/source/module_base/timer.cpp +++ b/source/module_base/timer.cpp @@ -149,12 +149,13 @@ void timer::print_all(std::ofstream &ofs) if(timer_one.cpu_second < small) continue; + ofs << std::resetiosflags(std::ios::scientific); ofs << " " // << std::setw(2) << timer_one.level << std::setw(2) << " " << std::setw(20) << class_name << std::setw(20) << name - << std::setw(15) << timer_one.cpu_second + << std::setw(15) << std::setprecision(5) << timer_one.cpu_second << std::setw(10) << timer_one.calls << std::setw(10) << std::setprecision(2) << timer_one.cpu_second/timer_one.calls << std::setw(10) << timer_one.cpu_second / timer_pool_order[0].second.cpu_second * 100 << "%" << std::endl; diff --git a/source/module_base/vector3.h b/source/module_base/vector3.h index 5079d7cdbd6..f230f616f3c 100644 --- a/source/module_base/vector3.h +++ b/source/module_base/vector3.h @@ -32,6 +32,9 @@ class Vector3 Vector3& operator/=(const T &s) { x/=s; y/=s; z/=s; return *this; } Vector3 operator -() const { return Vector3(-x,-y,-z); } // Peize Lin add 2017-01-10 + T operator[](int index)const { return (&x)[index]; } + T& operator[](int index) { return (&x)[index]; } + T norm2(void) const { return x*x + y*y + z*z; } T norm(void) const { return sqrt(norm2()); } Vector3& normalize(void){ const T m=norm(); x/=m; y/=m; z/=m; return *this; } // Peize Lin update return 2019-09-08 diff --git a/source/module_cell/atom_spec.cpp b/source/module_cell/atom_spec.cpp index b44960309a0..e0c7565e910 100644 --- a/source/module_cell/atom_spec.cpp +++ b/source/module_cell/atom_spec.cpp @@ -78,7 +78,7 @@ void Atom::set_index(void) return; } -void Atom::print_Atom(std::ofstream &ofs, output &outp) +void Atom::print_Atom(std::ofstream &ofs) { //OUT(ofs,"print_Atom()"); ModuleBase::GlobalFunc::OUT(ofs,"label",label); @@ -95,7 +95,7 @@ void Atom::print_Atom(std::ofstream &ofs, output &outp) //=================== this->print_atom(ofs); - outp.printv31_d(ofs,"atom_position(cartesian)",tau,na); + output::printv31_d(ofs,"atom_position(cartesian)",tau,na); /* for (int i = 0;i < na;i++) { @@ -134,11 +134,11 @@ void Atom::bcast_atom(void) assert(na!=0); delete[] tau; delete[] taud; - delete[] vel; + delete[] vel; delete[] mag; tau = new ModuleBase::Vector3[na]; taud = new ModuleBase::Vector3[na]; - vel = new ModuleBase::Vector3[na]; + vel = new ModuleBase::Vector3[na]; mag = new double[na]; angle1 = new double[na]; angle2 = new double[na]; @@ -153,9 +153,9 @@ void Atom::bcast_atom(void) Parallel_Common::bcast_double( taud[i].x ); Parallel_Common::bcast_double( taud[i].y ); Parallel_Common::bcast_double( taud[i].z ); - Parallel_Common::bcast_double( vel[i].x ); - Parallel_Common::bcast_double( vel[i].y ); - Parallel_Common::bcast_double( vel[i].z ); + Parallel_Common::bcast_double( vel[i].x ); + Parallel_Common::bcast_double( vel[i].y ); + Parallel_Common::bcast_double( vel[i].z ); Parallel_Common::bcast_double( mag[i] ); Parallel_Common::bcast_double(angle1[i]); Parallel_Common::bcast_double(angle2[i]); diff --git a/source/module_cell/atom_spec.h b/source/module_cell/atom_spec.h index 75148bb540c..a0935c4c0ed 100644 --- a/source/module_cell/atom_spec.h +++ b/source/module_cell/atom_spec.h @@ -41,7 +41,7 @@ class Atom: public Atom_pseudo ModuleBase::Vector3 *m_loc_; - void print_Atom(std::ofstream &ofs, output &outp); + void print_Atom(std::ofstream &ofs); #ifdef __MPI void bcast_atom(void); void bcast_atom2(void); diff --git a/source/module_cell/pseudo_nc.cpp b/source/module_cell/pseudo_nc.cpp index 162c6ee55e1..bbc5e8270e2 100644 --- a/source/module_cell/pseudo_nc.cpp +++ b/source/module_cell/pseudo_nc.cpp @@ -99,15 +99,15 @@ void pseudo_nc::set_pseudo_nc(const Pseudopot_upf &upf) } // end subroutine set_pseudo_upf -void pseudo_nc::print_pseudo_nc(std::ofstream &ofs, output &outp) +void pseudo_nc::print_pseudo_nc(std::ofstream &ofs) { - print_pseudo_vl(ofs, outp); + print_pseudo_vl(ofs); ofs << "\n pseudo_nc : "; ofs << "\n kkbeta " << kkbeta; ofs << "\n nh " << nh; - outp.printr1_d(ofs, " lll : ", lll, nbeta); - outp.printrm(ofs, " betar : ", betar); - outp.printrm(ofs, " dion : ", dion); + output::printr1_d(ofs, " lll : ", lll, nbeta); + output::printrm(ofs, " betar : ", betar); + output::printrm(ofs, " dion : ", dion); ofs << "\n ----------------------"; } @@ -345,31 +345,31 @@ void pseudo_nc::set_pseudo_vl(const Pseudopot_upf &upf) } -void pseudo_nc::print_pseudo_atom(std::ofstream &ofs, output &outp) +void pseudo_nc::print_pseudo_atom(std::ofstream &ofs) { - print_pseudo_h(ofs, outp); + print_pseudo_h(ofs); ofs << "\n pseudo_atom : "; ofs << "\n msh " << msh; // ofs << "\n nchi " << nchi; - outp.printr1_d(ofs, " r : ", r, mesh); - outp.printr1_d(ofs, " rab : ", rab, mesh); - outp.printr1_d(ofs, " rho_atc : ", rho_atc, mesh); - outp.printr1_d(ofs, " rho_at : ", rho_at, mesh); - outp.printr1_d(ofs," jchi : ", jchi, nchi); - outp.printrm(ofs, " chi : ", chi); + output::printr1_d(ofs, " r : ", r, mesh); + output::printr1_d(ofs, " rab : ", rab, mesh); + output::printr1_d(ofs, " rho_atc : ", rho_atc, mesh); + output::printr1_d(ofs, " rho_at : ", rho_at, mesh); + output::printr1_d(ofs," jchi : ", jchi, nchi); + output::printrm(ofs, " chi : ", chi); ofs << "\n ----------------------"; } -void pseudo_nc::print_pseudo_vl(std::ofstream &ofs, output &outp) +void pseudo_nc::print_pseudo_vl(std::ofstream &ofs) { ofs << "\n pseudo_vl:"; - print_pseudo_atom(ofs, outp); - outp.printr1_d(ofs, "vloc_at : ", vloc_at, mesh); + print_pseudo_atom(ofs); + output::printr1_d(ofs, "vloc_at : ", vloc_at, mesh); ofs << "\n ----------------------------------- "; } -void pseudo_nc::print_pseudo_h(std::ofstream &ofs, output &outp) +void pseudo_nc::print_pseudo_h(std::ofstream &ofs) { ofs << "\n pseudo_info :"; ofs << "\n nv " << nv; @@ -387,8 +387,8 @@ void pseudo_nc::print_pseudo_h(std::ofstream &ofs, output &outp) ofs << "\n nchi " << nchi; ofs << "\n nbeta " << nbeta; // out.printr1_d(ofs," els: ", els, nchi); - outp.printr1_d(ofs, " lchi: ", lchi, nchi); - outp.printr1_d(ofs, " oc: ", oc, nchi); + output::printr1_d(ofs, " lchi: ", lchi, nchi); + output::printr1_d(ofs, " oc: ", oc, nchi); ofs << "\n ----------------------"; } diff --git a/source/module_cell/pseudo_nc.h b/source/module_cell/pseudo_nc.h index 59af9aeeeac..29fa0d81af0 100644 --- a/source/module_cell/pseudo_nc.h +++ b/source/module_cell/pseudo_nc.h @@ -76,10 +76,10 @@ class pseudo_nc void set_pseudo_vl(const Pseudopot_upf &upf); void set_pseudo_nc(const Pseudopot_upf &upf); - void print_pseudo_h(std::ofstream &ofs, output &outp); - void print_pseudo_atom(std::ofstream &ofs, output &outp); - void print_pseudo_vl(std::ofstream &ofs, output &outp); - void print_pseudo_nc(std::ofstream &ofs, output &outp); + void print_pseudo_h(std::ofstream &ofs); + void print_pseudo_atom(std::ofstream &ofs); + void print_pseudo_vl(std::ofstream &ofs); + void print_pseudo_nc(std::ofstream &ofs); }; diff --git a/source/module_cell/read_atoms.cpp b/source/module_cell/read_atoms.cpp index b1f1b85ac89..ba111be27c9 100644 --- a/source/module_cell/read_atoms.cpp +++ b/source/module_cell/read_atoms.cpp @@ -323,7 +323,7 @@ int UnitCell_pseudo::read_atom_species(std::ifstream &ifa, std::ofstream &ofs_ru latvec.e22 = bba * sinab; latvec.e23 = 0.0; latvec.e31 = cba * cosac; - latvec.e32 = cba * (cosbc - cosac*cosab/sinab); + latvec.e32 = cba * (cosbc - cosac*cosab) / sinab; term = 1.0 + 2.0 * cosab*cosac*cosbc - cosab*cosab - cosac*cosac - cosbc*cosbc; term = sqrt(term)/sinab; latvec.e33 = cba * term; @@ -618,7 +618,7 @@ bool UnitCell_pseudo::read_atom_positions(std::ifstream &ifpos, std::ofstream &o mv.z = true ; atoms[it].vel[ia].set(0,0,0); #ifndef __CMD - atoms[it].mag[ia]=magnet.start_magnetization[it]; + //atoms[it].mag[ia]=magnet.start_magnetization[it];//if this line is used, default startmag_type would be 2 #endif atoms[it].angle1[ia]=0; atoms[it].angle2[ia]=0; @@ -925,9 +925,9 @@ bool UnitCell_pseudo::check_tau(void)const } #ifdef __LCAO -void UnitCell_pseudo::print_stru_file(const LCAO_Orbitals &orb, const std::string &fn, const int &type)const +void UnitCell_pseudo::print_stru_file(const LCAO_Orbitals &orb, const std::string &fn, const int &type, const int &level)const #else -void UnitCell_pseudo::print_stru_file(const std::string &fn, const int &type)const +void UnitCell_pseudo::print_stru_file(const std::string &fn, const int &type, const int &level)const #endif { ModuleBase::TITLE("UnitCell_pseudo","print_stru_file"); @@ -987,19 +987,29 @@ void UnitCell_pseudo::print_stru_file(const std::string &fn, const int &type)con ofs << "0" << " #magnetism" << std::endl; #endif - //2015-05-07, modify - //ofs << atoms[it].nwl << " #max angular momentum" << std::endl; - //xiaohui modify 2015-03-15 - //for(int l=0; l<=atoms[it].nwl; l++) - //{ - // ofs << atoms[it].l_nchi[l] << " #number of zeta for l=" << l << std::endl; - //} ofs << atoms[it].na << " #number of atoms" << std::endl; for(int ia=0; iaprint_cell(ofs, outp); + this->print_cell(ofs); for (int i = 0;i < ntype;i++) { - atoms[i].print_Atom(ofs, outp); + atoms[i].print_Atom(ofs); } ofs.close(); diff --git a/source/module_cell/setup_nonlocal.cpp b/source/module_cell/setup_nonlocal.cpp index e0432dc318e..58f6926a2e4 100644 --- a/source/module_cell/setup_nonlocal.cpp +++ b/source/module_cell/setup_nonlocal.cpp @@ -79,7 +79,7 @@ void InfoNonlocal::Set_NonLocal( dk, dr_uniform); // delta k mesh in reciprocal space - tmpBeta_lm[p1].plot(GlobalV::MY_RANK); + if(GlobalV::out_element_info)tmpBeta_lm[p1].plot(GlobalV::MY_RANK); delete[] beta_r; @@ -189,7 +189,7 @@ void InfoNonlocal::Set_NonLocal( dk, dr_uniform); // delta k mesh in reciprocal space - tmpBeta_lm[p1].plot(GlobalV::MY_RANK); + if(GlobalV::out_element_info)tmpBeta_lm[p1].plot(GlobalV::MY_RANK); delete[] beta_r; } @@ -443,7 +443,7 @@ void InfoNonlocal::Read_NonLocal( dk, dr_uniform); // delta k mesh in reciprocal space - tmpBeta_lm[p1].plot(my_rank); + if(GlobalV::out_element_info)tmpBeta_lm[p1].plot(my_rank); delete[] radial_ps; delete[] rab_ps; diff --git a/source/module_cell/unitcell.cpp b/source/module_cell/unitcell.cpp index 21a1a2a6e14..9e5170137d0 100644 --- a/source/module_cell/unitcell.cpp +++ b/source/module_cell/unitcell.cpp @@ -148,7 +148,7 @@ void UnitCell::bcast_unitcell2(void) } #endif -void UnitCell::print_cell(std::ofstream &ofs, output &outp)const +void UnitCell::print_cell(std::ofstream &ofs)const { if (GlobalV::test_unitcell) ModuleBase::TITLE("UnitCell","print_cell"); @@ -162,10 +162,10 @@ void UnitCell::print_cell(std::ofstream &ofs, output &outp)const ModuleBase::GlobalFunc::OUT(ofs,"tpiba",tpiba); ModuleBase::GlobalFunc::OUT(ofs,"omega",omega); - outp.printM3(ofs,"Lattices Vector (R) : ", latvec); - outp.printM3(ofs ,"Supercell lattice vector : ", latvec_supercell); - outp.printM3(ofs, "Reciprocal lattice Vector (G): ", G); - outp.printM3(ofs, "GGT : ", GGT); + output::printM3(ofs,"Lattices Vector (R) : ", latvec); + output::printM3(ofs ,"Supercell lattice vector : ", latvec_supercell); + output::printM3(ofs, "Reciprocal lattice Vector (G): ", G); + output::printM3(ofs, "GGT : ", GGT); ofs<* posd_in) +{ + int iat = 0; + for(int it = 0; it < this->ntype; ++it) + { + Atom* atom = &this->atoms[it]; + for(int ia = 0; ia < atom->na; ++ia) + { + if(atom->mbl[ia].x!=0) + { + atom->tau[ia].x = posd_in[iat].x / this->lat0; + } + if(atom->mbl[ia].y!=0) + { + atom->tau[ia].y = posd_in[iat].y / this->lat0; + } + if(atom->mbl[ia].z!=0) + { + atom->tau[ia].z = posd_in[iat].z / this->lat0; + } + + // the direct coordinates also need to be updated. + atom->taud[ia] = atom->tau[ia] * this->GT; + iat++; + } + } + assert(iat == this->nat); + return; +} + void UnitCell::update_pos_taud(const ModuleBase::Vector3* posd_in) { int iat = 0; @@ -318,6 +348,21 @@ void UnitCell::update_pos_taud(const ModuleBase::Vector3* posd_in) this->periodic_boundary_adjustment(); } +void UnitCell::update_vel(const ModuleBase::Vector3* vel_in) +{ + int iat = 0; + for(int it=0; itntype; ++it) + { + Atom* atom = &this->atoms[it]; + for(int ia=0; iana; ++ia) + { + this->atoms[it].vel[ia] = vel_in[iat]; + ++iat; + } + } + assert(iat == this->nat); +} + void UnitCell::periodic_boundary_adjustment() { //---------------------------------------------- @@ -386,7 +431,7 @@ void UnitCell::save_cartesian_position(double* pos)const return; } -bool UnitCell::judge_big_cell(void) +bool UnitCell::judge_big_cell(void)const { double diameter = 2*GlobalV::SEARCH_RADIUS; diff --git a/source/module_cell/unitcell.h b/source/module_cell/unitcell.h index 5fbc65b0a85..e0532211ffc 100644 --- a/source/module_cell/unitcell.h +++ b/source/module_cell/unitcell.h @@ -74,17 +74,19 @@ class UnitCell public: UnitCell(); ~UnitCell(); - void print_cell(std::ofstream &ofs, output &outp)const; + void print_cell(std::ofstream &ofs)const; void print_cell_xyz(const std::string &fn)const; void print_cell_cif(const std::string &fn)const; void update_pos_tau(const double* pos); + void update_pos_tau(const ModuleBase::Vector3* posd_in); void update_pos_taud(const ModuleBase::Vector3* posd_in); + void update_vel(const ModuleBase::Vector3* vel_in); void periodic_boundary_adjustment(); void bcast_atoms_tau(); void save_cartesian_position(double* pos)const; - bool judge_big_cell(void); + bool judge_big_cell(void)const; protected: diff --git a/source/module_cell/unitcell_pseudo.cpp b/source/module_cell/unitcell_pseudo.cpp index 70db502979c..640b327b7bb 100644 --- a/source/module_cell/unitcell_pseudo.cpp +++ b/source/module_cell/unitcell_pseudo.cpp @@ -28,7 +28,6 @@ void UnitCell_pseudo::setup_cell( LCAO_Orbitals &orb, #endif const std::string &s_pseudopot_dir, - output &outp, const std::string &fn, std::ofstream &log) { @@ -99,7 +98,7 @@ void UnitCell_pseudo::setup_cell( ok2 = this->read_atom_positions(ifa, log, GlobalV::ofs_warning); #endif - if(ok2) + if(ok2&&GlobalV::out_element_info) { for(int i=0;intype;i++) { @@ -169,8 +168,8 @@ void UnitCell_pseudo::setup_cell( this->invGGT0 = GGT.Inverse(); log << std::endl; - outp.printM3(log,"Lattice vectors: (Cartesian coordinate: in unit of a_0)",latvec); - outp.printM3(log,"Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)",G); + output::printM3(log,"Lattice vectors: (Cartesian coordinate: in unit of a_0)",latvec); + output::printM3(log,"Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)",G); // OUT(log,"lattice center x",latcenter.x); // OUT(log,"lattice center y",latcenter.y); // OUT(log,"lattice center z",latcenter.z); @@ -197,7 +196,7 @@ void UnitCell_pseudo::setup_cell( this->read_cell_pseudopots(s_pseudopot_dir, log); - if(GlobalV::MY_RANK == 0) + if(GlobalV::MY_RANK == 0 && GlobalV::out_element_info) { for(int it=0; itntype; it++) { @@ -380,7 +379,7 @@ void UnitCell_pseudo::setup_cell_classic( #else ok2 = this->read_atom_positions(ifa, ofs_running, ofs_warning); #endif - if(ok2) + if(ok2&&GlobalV::out_element_info) { for(int i=0;intype;i++) { @@ -422,6 +421,21 @@ void UnitCell_pseudo::setup_cell_classic( ModuleBase::GlobalFunc::OUT(ofs_running,"Volume (A^3)", this->omega * pow(ModuleBase::BOHR_TO_A, 3)); } + //========================================================== + // Calculate recip. lattice vectors and dot products + // latvec have the unit of lat0, but G has the unit 2Pi/lat0 + //========================================================== + this->GT = latvec.Inverse(); + this->G = GT.Transpose(); + this->GGT = G * GT; + this->invGGT = GGT.Inverse(); + + //LiuXh add 20180515 + this->GT0 = latvec.Inverse(); + this->G0 = GT.Transpose(); + this->GGT0 = G * GT; + this->invGGT0 = GGT.Inverse(); + this->set_iat2itia(); } @@ -662,17 +676,8 @@ void UnitCell_pseudo::cal_natomwfc(std::ofstream &log) //LiuXh add a new function here, //20180515 -void UnitCell_pseudo::setup_cell_after_vc( - const std::string &s_pseudopot_dir, - output &outp, - const std::string &fn, std::ofstream &log) +void UnitCell_pseudo::setup_cell_after_vc(std::ofstream &log) { - if(GlobalV::MY_RANK == 0) - { - //std::ifstream ifa(fn.c_str(), ios::in); - //this->read_atom_species_after_vc(ifa); - } - assert(lat0 > 0.0); this->omega = abs(latvec.Det()) * this->lat0 * lat0 * lat0; if(this->omega <= 0) @@ -722,8 +727,8 @@ Parallel_Common::bcast_double( atom->taud[ia].z ); #endif log << std::endl; - outp.printM3(log,"Lattice vectors: (Cartesian coordinate: in unit of a_0)",latvec); - outp.printM3(log,"Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)",G); + output::printM3(log,"Lattice vectors: (Cartesian coordinate: in unit of a_0)",latvec); + output::printM3(log,"Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)",G); return; } diff --git a/source/module_cell/unitcell_pseudo.h b/source/module_cell/unitcell_pseudo.h index d9f1353ff7a..99850dc379f 100644 --- a/source/module_cell/unitcell_pseudo.h +++ b/source/module_cell/unitcell_pseudo.h @@ -40,7 +40,6 @@ class UnitCell_pseudo : public UnitCell LCAO_Orbitals &orb, #endif const std::string &s_pseudopot_dir, - output &outp, const std::string &fn, std::ofstream &log); void setup_cell_classic( @@ -62,12 +61,12 @@ class UnitCell_pseudo : public UnitCell int find_type(const std::string &label); void print_tau(void)const; #ifdef __LCAO - void print_stru_file(const LCAO_Orbitals &orb, const std::string &fn, const int &type=1)const; // mohan add 2011-03-22 + void print_stru_file(const LCAO_Orbitals &orb, const std::string &fn, const int &type=1, const int &level=0)const; // mohan add 2011-03-22 #else - void print_stru_file(const std::string &fn, const int &type=1)const; // mohan add 2011-03-22 + void print_stru_file(const std::string &fn, const int &type=1, const int &level=0)const; // mohan add 2011-03-22 #endif void check_dtau(void); - void setup_cell_after_vc(const std::string &s_pseudopot_dir, output &outp, const std::string &fn, std::ofstream &log); //LiuXh add 20180515 + void setup_cell_after_vc(std::ofstream &log); //LiuXh add 20180515 bool set_atom_flag;//added on 2009-3-8 by mohan @@ -84,7 +83,7 @@ class UnitCell_pseudo : public UnitCell //void cal_nelec(); void cal_meshx(); void cal_natomwfc(std::ofstream &log); - void print_unitcell_pseudo(const std::string &fn, output &outp); + void print_unitcell_pseudo(const std::string &fn); bool check_tau(void)const; //mohan add 2011-03-03 bool if_atoms_can_move()const; bool if_cell_can_change()const; diff --git a/source/module_md/CMakeLists.txt b/source/module_md/CMakeLists.txt index 473cb229a92..39f70224d47 100644 --- a/source/module_md/CMakeLists.txt +++ b/source/module_md/CMakeLists.txt @@ -1,12 +1,16 @@ add_library( md OBJECT - MD_basic.cpp - MD_fire.cpp MD_func.cpp - MD_thermo.cpp run_md_classic.cpp LJ_potential.cpp DP_potential.cpp cmd_neighbor.cpp + verlet.cpp + NVE.cpp + MSST.cpp + NVT_ADS.cpp + NVT_NHC.cpp + FIRE.cpp + Langevin.cpp ) diff --git a/source/module_md/DP_potential.cpp b/source/module_md/DP_potential.cpp index adcb8e36c49..95d77fc7db9 100644 --- a/source/module_md/DP_potential.cpp +++ b/source/module_md/DP_potential.cpp @@ -8,7 +8,7 @@ DP_potential::DP_potential(){} DP_potential::~DP_potential(){} -void DP_potential::DP_pot(UnitCell_pseudo &ucell_c, double &potential, ModuleBase::Vector3 *force, ModuleBase::matrix &stress) +void DP_potential::DP_pot(const UnitCell_pseudo &ucell_c, double &potential, ModuleBase::Vector3 *force, ModuleBase::matrix &stress) { #ifdef __DPMD ModuleBase::TITLE("DP_potential", "DP_pot"); @@ -57,7 +57,7 @@ void DP_potential::DP_pot(UnitCell_pseudo &ucell_c, double &potential, ModuleBas #endif } -void DP_potential::DP_init(UnitCell_pseudo &ucell_c, +void DP_potential::DP_init(const UnitCell_pseudo &ucell_c, std::vector &cell, std::vector &coord, std::vector &atype) diff --git a/source/module_md/DP_potential.h b/source/module_md/DP_potential.h index 9fa5aa3e291..ec2b605df81 100644 --- a/source/module_md/DP_potential.h +++ b/source/module_md/DP_potential.h @@ -12,12 +12,12 @@ class DP_potential DP_potential(); ~DP_potential(); - static void DP_init(UnitCell_pseudo &ucell_c, + static void DP_init(const UnitCell_pseudo &ucell_c, std::vector &cell, std::vector &coord, std::vector &atype); - static void DP_pot(UnitCell_pseudo &ucell_c, + static void DP_pot(const UnitCell_pseudo &ucell_c, double &potential, ModuleBase::Vector3 *force, ModuleBase::matrix &stress); diff --git a/source/module_md/FIRE.cpp b/source/module_md/FIRE.cpp new file mode 100644 index 00000000000..8a9db220076 --- /dev/null +++ b/source/module_md/FIRE.cpp @@ -0,0 +1,209 @@ +#include "FIRE.h" +#include "MD_func.h" + +FIRE::FIRE(MD_parameters& MD_para_in, UnitCell_pseudo &unit_in) : Verlet(MD_para_in, unit_in) +{ + dt_max = -1.0; + alpha_start = 0.10; + alpha = alpha_start; + + finc = 1.1; + fdec = 0.5; + f_alpha = 0.99; + N_min = 4; + negative_count = 0; +} + +FIRE::~FIRE(){} + +void FIRE::setup() +{ + ModuleBase::TITLE("FIRE", "setup"); + ModuleBase::timer::tick("FIRE", "setup"); + + Verlet::setup(); + + check_force(); + + ModuleBase::timer::tick("FIRE", "setup"); +} + +void FIRE::first_half() +{ + ModuleBase::TITLE("FIRE", "first_half"); + ModuleBase::timer::tick("FIRE", "first_half"); + + for(int i=0; i> step_rst_ >> alpha >> negative_count >> dt_max >> mdp.dt; + + file.close(); + } + +#ifdef __MPI + MPI_Bcast(&step_rst_, 1, MPI_INT, 0, MPI_COMM_WORLD); + MPI_Bcast(&alpha, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD); + MPI_Bcast(&negative_count, 1, MPI_INT, 0, MPI_COMM_WORLD); + MPI_Bcast(&dt_max, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD); + MPI_Bcast(&mdp.dt, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD); +#endif +} + +void FIRE::check_force() +{ + max = 0; + + for(int i=0; i 0) + { + negative_count++; + if(negative_count >= N_min) + { + mdp.dt = min(mdp.dt*finc, dt_max); + alpha *= f_alpha; + } + } + else + { + mdp.dt *= fdec; + negative_count = 0; + + for(int i=0; i *force, ModuleBase::matrix &stress) @@ -34,7 +34,7 @@ double LJ_potential::Lennard_Jones(UnitCell_pseudo &ucell_c, distance = dtau.norm(); if(distance <= INPUT.mdp.rcut_lj) { - potential += LJ_energy(distance) - LJ_energy(INPUT.mdp.rcut_lj); + potential += LJ_energy(distance); // - LJ_energy(INPUT.mdp.rcut_lj); ModuleBase::Vector3 f_ij = LJ_force(distance, dtau); force[index] += f_ij; LJ_virial(virial, f_ij, dtau); @@ -56,7 +56,7 @@ double LJ_potential::Lennard_Jones(UnitCell_pseudo &ucell_c, return potential/2.0; } -double LJ_potential::Lennard_Jones(UnitCell_pseudo &ucell_c, +double LJ_potential::Lennard_Jones(const UnitCell_pseudo &ucell_c, CMD_neighbor &cmd_neigh, ModuleBase::Vector3 *force, ModuleBase::matrix &stress) @@ -95,7 +95,7 @@ double LJ_potential::Lennard_Jones(UnitCell_pseudo &ucell_c, if(distance <= INPUT.mdp.rcut_lj) { - potential += LJ_energy(distance) - LJ_energy(INPUT.mdp.rcut_lj); + potential += LJ_energy(distance); // - LJ_energy(INPUT.mdp.rcut_lj); ModuleBase::Vector3 f_ij = LJ_force(distance, temp*ucell_c.lat0); force[i] = force[i] + f_ij; LJ_virial(virial, f_ij, temp*ucell_c.lat0); diff --git a/source/module_md/LJ_potential.h b/source/module_md/LJ_potential.h index 3cc8c4da1bd..8a0055caea9 100644 --- a/source/module_md/LJ_potential.h +++ b/source/module_md/LJ_potential.h @@ -13,8 +13,8 @@ class LJ_potential LJ_potential(); ~LJ_potential(); - static double Lennard_Jones(UnitCell_pseudo &ucell_c, Grid_Driver &grid_neigh, ModuleBase::Vector3 *force, ModuleBase::matrix &stress); - static double Lennard_Jones(UnitCell_pseudo &ucell_c, CMD_neighbor &cmd_neigh, ModuleBase::Vector3 *force, ModuleBase::matrix &stress); + static double Lennard_Jones(const UnitCell_pseudo &ucell_c, Grid_Driver &grid_neigh, ModuleBase::Vector3 *force, ModuleBase::matrix &stress); + static double Lennard_Jones(const UnitCell_pseudo &ucell_c, CMD_neighbor &cmd_neigh, ModuleBase::Vector3 *force, ModuleBase::matrix &stress); static double LJ_energy(const double d); static ModuleBase::Vector3 LJ_force(const double d, const ModuleBase::Vector3 dr); static void LJ_virial(double *virial, const ModuleBase::Vector3 &force, const ModuleBase::Vector3 &dtau); diff --git a/source/module_md/Langevin.cpp b/source/module_md/Langevin.cpp new file mode 100644 index 00000000000..2ff884ab364 --- /dev/null +++ b/source/module_md/Langevin.cpp @@ -0,0 +1,79 @@ +#include "Langevin.h" +#include "MD_func.h" + +Langevin::Langevin(MD_parameters& MD_para_in, UnitCell_pseudo &unit_in) : Verlet(MD_para_in, unit_in) +{ + // convert to a.u. unit + mdp.damp /= ModuleBase::AU_to_FS; +} + +Langevin::~Langevin(){} + +void Langevin::setup() +{ + ModuleBase::TITLE("Langevin", "setup"); + ModuleBase::timer::tick("Langevin", "setup"); + + Verlet::setup(); + + post_force(); + + ModuleBase::timer::tick("Langevin", "setup"); +} + +void Langevin::first_half() +{ + ModuleBase::TITLE("Langevin", "first_half"); + ModuleBase::timer::tick("Langevin", "first_half"); + + Verlet::first_half(); + + ModuleBase::timer::tick("Langevin", "first_half"); +} + +void Langevin::second_half() +{ + ModuleBase::TITLE("Langevin", "second_half"); + ModuleBase::timer::tick("Langevin", "second_half"); + + post_force(); + + Verlet::second_half(); + + ModuleBase::timer::tick("Langevin", "second_half"); +} + +void Langevin::outputMD() +{ + Verlet::outputMD(); +} + +void Langevin::write_restart() +{ + Verlet::write_restart(); +} + +void Langevin::restart() +{ + Verlet::restart(); +} + +void Langevin::post_force() +{ + temp_target(); + + for(int i=0; i[ucell.nat]; - cart_change=new ModuleBase::Vector3[ucell.nat]; - tauDirectChange=new ModuleBase::Vector3[ucell.nat]; - allmass=new double[ucell.nat]; - ionmbl=new ModuleBase::Vector3[ucell.nat]; - - frozen_freedom_ = mdf.getMassMbl(ucell, mdp, allmass, ionmbl); - mdf.InitVel(ucell, temperature_, allmass, frozen_freedom_, ionmbl, vel); - // if (ucell.set_vel) // Yuanbo Li 2021-08-01 - // { - // int iat=0; //initialize velocity of atoms from STRU liuyu 2021-07-14 - // for(int it=0; it *force, const ModuleBase::matrix &stress) -{ -//------------------------------------------------------------------------------ -// DESCRIPTION: -// Molecular dynamics calculation with fixed Volume and slight fluctuated temperature -// Using thermostat : 1, Nose-Hoover Chains; 2, Langevin; 3, Anderson -// Normal Nose-Hoover thermostat method is retained for test. -//------------------------------------------------------------------------------ - - ModuleBase::TITLE("MD_basic","runnvt"); - ModuleBase::timer::tick("MD_basic","runnvt"); - step_=step1+step_rst_; - //the real MD step - - //change target temperature -// if (step_!=1)mdf.ReadNewTemp( step_ ); - - std::cout << " ------------------------------------------------------------" << std::endl; - std::cout << " Target temperature : " << temperature_*ModuleBase::Hartree_to_K << " (K)"<< std::endl; - - if(step_==1||step_%mdp.fixTemperature==1) - { - for(int k=0;kupdate_half_velocity(force); - } - else - { - this->update_half_velocity(force); - - twiceKE=mdf.GetAtomKE(ucell.nat, vel, allmass); - twiceKE = 2 * twiceKE; - if(mdp.NVT_control==1) - { - hamiltonian = mdt.NHChamiltonian( - twiceKE/2, - energy_, - temperature_, - frozen_freedom_); - } - else hamiltonian = mdf.Conserved(twiceKE/2, energy_, ucell.nat-frozen_freedom_); - //Note: side scheme position before - //Now turn to middle scheme. - this->update_half_velocity(force); - } - - // Update the Non-Wrapped cartesion coordinates - if(mdp.mdtype==2) mdf.scalevel(ucell.nat, frozen_freedom_, temperature_, vel, allmass);//choose velocity scaling method - - update_half_direct(1); - - mdt.Integrator(mdp.NVT_control, temperature_, vel, allmass);//thermostat interact with velocity - twiceKE=mdf.GetAtomKE(ucell.nat, vel, allmass); - twiceKE = 2 * twiceKE; - - update_half_direct(0); - - // Calculate the maximal velocities. - // The step in fractional coordinates - double maxStep = 0; - for(int ii=0;iimaxStep) - { - maxStep = pow(vel[ii].x,2)+pow(vel[ii].y,2)+pow(vel[ii].z,2); - } - } - getTaudUpdate(); - - //save the atom position change to DFT module - save_output_position(); - maxStep = sqrt(maxStep)*mdp.dt; - - if (!GlobalV::MY_RANK) - { - GlobalV::ofs_running << " maxForce : " << std::setw(10) << maxForce << std::endl; - GlobalV::ofs_running << " maxStep : " << std::setw(10) << maxStep << std::endl; - GlobalV::ofs_running << " " < *force, const ModuleBase::matrix &stress) -{ -//------------------------------------------------------------------------------- -// Adiabatic ensemble -// Molecular dynamics calculation with Verlet algorithm -//------------------------------------------------------------------------------- - - ModuleBase::TITLE("MD_basic","runNVE"); - ModuleBase::timer::tick("MD_basic","runNVE"); - step_=step1+step_rst_; - - // Set up extra output to ion optimizer / MD header - //std::cout<<"Time interval : "<< mdp.dt*fundamentalTime*1e15<< " (fs)"<update_half_velocity(force); - // (2) 2nd step of Verlet-Velocity - // Update the Non-Wrapped cartesion coordinate - twiceKE = mdf.GetAtomKE(ucell.nat, vel, allmass); - twiceKE = 2 * twiceKE; - if(step_!=1||mdp.rstMD==1)this->update_half_velocity(force); - update_half_direct(1); - update_half_direct(0); - // Calculate the maximal velocities. - // The step in fractional coordinates - double maxStep = 0; - for(int i = 0;i< ucell.nat;i++) - { - if((pow(vel[i].x,2.0)+pow(vel[i].y,2.0)+pow(vel[i].z,2.0))>maxStep) - { - maxStep = pow(vel[i].x,2.0)+pow(vel[i].y,2.0)+pow(vel[i].z,2.0); - } - } - getTaudUpdate(); - save_output_position(); - maxStep = sqrt(maxStep)*mdp.dt; - - - // calculate the conserved quantity during MD - double hamiltonian = mdf.Conserved(twiceKE/2, energy_, 3*ucell.nat-frozen_freedom_); - - //std::cout<< std::setprecision (9)< *force, const ModuleBase::matrix &stress) -{ -//------------------------------------------------------------------------------- -// REFERENCES: -// - ModuleBase::TITLE("MD_basic","runFIRE"); - ModuleBase::timer::tick("MD_basic","runFIRE"); - step_ = step1; - // if(step_==1) - // { - // std::cout<<" FIRE Start."<update_half_velocity(force); - - // (2) 2nd step of Verlet-Velocity - // Update the Non-Wrapped cartesion coordinate - twiceKE = mdf.GetAtomKE(ucell.nat, vel, allmass); - twiceKE = 2 * twiceKE; - if(step_!=1)this->update_half_velocity(force); - - double largest_grad_FIRE = 0.0; - for(int i=0;imaxStep) - { - maxStep = pow(vel[i].x,2.0)+pow(vel[i].y,2.0)+pow(vel[i].z,2.0); - } - } - getTaudUpdate(); - - save_output_position(); - maxStep = sqrt(maxStep)*mdp.dt; - - double hamiltonian = mdf.Conserved(twiceKE/2, energy_, 3 * ucell.nat - frozen_freedom_); - - // Output the message to the screen. - if (!GlobalV::MY_RANK) - { - GlobalV::ofs_running << " ------------------------------------------------------------" << std::endl; - GlobalV::ofs_running << " "< *force) -{ - for(int ii=0;iistep_; -} - -//output pressure of total MD system, P = tr(stress) + P_kin -void MD_basic::outStressMD(const ModuleBase::matrix& stress, const double& twiceKE) -{ - GlobalV::ofs_running<<"\noutput Pressure for check!"< fracStep; - for(int ii=0;ii *force, const ModuleBase::matrix &stress);//NVT ensemble MD - void runNVE(int step1, double potential, ModuleBase::Vector3 *force, const ModuleBase::matrix &stress); //NVE ensemble MD - bool runFIRE(int step1, double potential, ModuleBase::Vector3 *force, const ModuleBase::matrix &stress); //relax method FIRE - int getRealStep(); - - private: - MD_func mdf; - MD_thermo mdt; - MD_parameters &mdp; - UnitCell_pseudo &ucell; - MD_fire fire; - - double temperature_; - const static double fundamentalTime; - int outputstressperiod_; - int step_rst_; - int step_; - double energy_; - int frozen_freedom_; - double oldEtot_; - - //allocable variaints - ModuleBase::Vector3 *vel;// velocity of each atom, unit is a.u. - double *allmass; //mass of each atom - //ModuleBase::Vector3 *force; //force of each atom - //matrix stress; //stress for this lattice - ModuleBase::Vector3 *ionmbl; //if frozen of each atom - ModuleBase::Vector3 *tauDirectChange; //change of dirac coord of atoms - ModuleBase::Vector3 *cart_change; //cartensian coord of atoms, *not* wrapped - - //repete code - void update_half_velocity(ModuleBase::Vector3 *force); - void update_half_direct(const bool is_restart); - void save_output_position(); - void outStressMD(const ModuleBase::matrix& stress, const double& twiceKE); - void getTaudUpdate(); -}; - -#endif diff --git a/source/module_md/MD_fire.cpp b/source/module_md/MD_fire.cpp deleted file mode 100644 index 4b20346556a..00000000000 --- a/source/module_md/MD_fire.cpp +++ /dev/null @@ -1,69 +0,0 @@ -#include "MD_fire.h" - -MD_fire::MD_fire() -{ - dt_max=-1.0; - alpha_start=0.10; - alpha = alpha_start; - - finc=1.1; - fdec=0.5; - f_alpha=0.99; - N_min=4; - negative_count=0; -} - -void MD_fire::check_FIRE( - const int& numIon, - const ModuleBase::Vector3* force, - double& deltaT, - ModuleBase::Vector3* vel) -{ - if(dt_max<0) dt_max = deltaT * 2.5; //initial dt_max - double P(0.0); - double sumforce(0.0); - double normvel(0.0); - - for(int iatom =0;iatom 0 ) - { - negative_count +=1 ; - if(negative_count >=N_min) - { - deltaT=min(deltaT*finc,dt_max); - alpha= alpha *f_alpha; - } - } - else if( P<=0) - { - deltaT=deltaT*fdec; - negative_count = 0; - - for(int iatom=0; iatom* force, - double& deltaT, - ModuleBase::Vector3* vel); - private: - double alpha_start ;//alpha_start begin - double alpha;//alpha begin - double finc;//finc begin - double fdec;//fdec begin - double f_alpha; - int N_min; - double dt_max;//dt_max - int negative_count;//Negative count -}; - -#endif diff --git a/source/module_md/MD_func.cpp b/source/module_md/MD_func.cpp index 6c6ec2b43f1..61e26ab7908 100644 --- a/source/module_md/MD_func.cpp +++ b/source/module_md/MD_func.cpp @@ -1,4 +1,50 @@ #include "MD_func.h" +#include "cmd_neighbor.h" +#include "LJ_potential.h" +#include "DP_potential.h" +#include "../input.h" +#include "../module_neighbor/sltk_atom_arrange.h" +#include "../module_neighbor/sltk_grid_driver.h" +#include "../module_base/global_variable.h" + +#ifndef __CMD +#include "../src_pw/run_md_pw.h" +#endif + +#ifdef __LCAO +#include "../src_lcao/run_md_lcao.h" +#endif + + +double MD_func::gaussrand() +{ + static double V1, V2, S; + static int phase = 0; + double X; + + if ( phase == 0 ) + { + do + { + double U1 = rand()/double(RAND_MAX); + double U2 = rand()/double(RAND_MAX); + + V1 = 2.0 * U1 - 1.0; + V2 = 2.0 * U2 - 1.0; + S = V1 * V1 + V2 * V2; + } while(S >= 1 || S == 0); + + X = V1 * sqrt(-2.0 * log(S) / S); + } + else + { + X = V2 * sqrt(-2.0 * log(S) / S); + } + + phase = 1 - phase; + + return X; +} bool MD_func::RestartMD(const int& numIon, ModuleBase::Vector3* vel, int& step_rst) { @@ -94,20 +140,64 @@ void MD_func::mdRestartOut(const int& step, const int& recordFreq, const int& nu return; } -double MD_func::GetAtomKE(const int& numIon, const ModuleBase::Vector3* vel, const double * allmass){ +double MD_func::GetAtomKE( + const int &numIon, + const ModuleBase::Vector3 *vel, + const double *allmass) +{ + double ke = 0; + + for(int ion=0; ion *vel, + const double *allmass, + double &kinetic, + ModuleBase::matrix &stress) +{ //--------------------------------------------------------------------------- // DESCRIPTION: -// This function calculates the classical kinetic energy of a group of atoms. +// This function calculates the classical kinetic energy of atoms +// and its contribution to stress. //---------------------------------------------------------------------------- - double ke = 0.0; + kinetic = MD_func::GetAtomKE(unit_in.nat, vel, allmass); + + ModuleBase::matrix temp; + temp.create(3,3); // initialize - // kinetic energy = \sum_{i} 1/2*m_{i}*(vx^2+vy^2+vz^2) - for(int ion=0;ion *force, + ModuleBase::matrix &stress) +{ + ModuleBase::TITLE("MD_func", "force_stress"); + ModuleBase::timer::tick("MD_func", "force_stress"); + + if(mdp.md_potential == "LJ") + { + bool which_method = unit_in.judge_big_cell(); + if(which_method) + { + CMD_neighbor cmd_neigh; + cmd_neigh.neighbor(unit_in); + + potential = LJ_potential::Lennard_Jones( + unit_in, + cmd_neigh, + force, + stress); } - for(ion=0;ion *force) +{ + if(GlobalV::MY_RANK) return; + + std::stringstream file; + file << GlobalV::global_out_dir << "MD_dump"; + std::ofstream ofs; + if(step == 0) + { + ofs.open(file.str(), ios::trunc); + } + else + { + ofs.open(file.str(), ios::app); + } + + const double unit_virial = ModuleBase::HARTREE_SI / pow(ModuleBase::BOHR_RADIUS_SI,3) * 1.0e-8; + const double unit_force = ModuleBase::Hartree_to_eV*ModuleBase::ANGSTROM_AU; + + ofs << "MDstep: " << step << std::endl; + + ofs << "VIRIAL (KBAR)" << std::endl; + ofs << std::setprecision(12) << std::setiosflags(ios::fixed); + for(int i=0; i<3; ++i) + { + ofs << std::setw(18) << virial(i, 0) * unit_virial + << std::setw(18) << virial(i, 1) * unit_virial + << std::setw(18) << virial(i, 2) * unit_virial << std::endl; + } + + ofs << "\nFORCE (eV/Angstrom)" << std::endl; + for(int i=0; i &frozen, ModuleBase::Vector3* ionmbl) { //some prepared information //mass and degree of freedom int ion=0; - int frozen_freedom=0; + frozen.set(0,0,0); for(int it=0;it* vel, int& step_rst); - void mdRestartOut(const int& step, const int& recordFreq, const int& numIon, ModuleBase::Vector3* vel); - double GetAtomKE(const int& numIon, const ModuleBase::Vector3* vel, const double* allmass); - void InitVelocity( - const int& numIon, - const double& temperature, - const double& fundamentalTime, - const double* allmass, - ModuleBase::Vector3* vel); + static double gaussrand(); + + static bool RestartMD(const int& numIon, ModuleBase::Vector3* vel, int& step_rst); + static void mdRestartOut(const int& step, const int& recordFreq, const int& numIon, ModuleBase::Vector3* vel); - void InitVel( + static void InitPos( const UnitCell_pseudo &unit_in, ModuleBase::Vector3* pos); + + static void InitVel( const UnitCell_pseudo &unit_in, const double& temperature, double* allmass, @@ -29,32 +26,58 @@ class MD_func ModuleBase::Vector3* ionmbl, ModuleBase::Vector3* vel); - void ReadVel( - const UnitCell_pseudo &unit_in, - ModuleBase::Vector3* vel); + static void ReadVel(const UnitCell_pseudo &unit_in, ModuleBase::Vector3* vel); - void RandomVel( + static void RandomVel( const int& numIon, const double& temperature, const double* allmass, const int& frozen_freedom, + const ModuleBase::Vector3 frozen, const ModuleBase::Vector3* ionmbl, ModuleBase::Vector3* vel); -// void ReadNewTemp(int step); - std::string intTurnTostring(long int iter,std::string path); - int getMassMbl(const UnitCell_pseudo &unit_in, + static void force_virial( + const int &istep, const MD_parameters &mdp, + const UnitCell_pseudo &unit_in, + double &potential, + ModuleBase::Vector3 *force, + ModuleBase::matrix &stress); + + static double GetAtomKE( + const int &numIon, + const ModuleBase::Vector3 *vel, + const double *allmass); + + static void kinetic_stress( + const UnitCell_pseudo &unit_in, + const ModuleBase::Vector3 *vel, + const double *allmass, + double &kinetic, + ModuleBase::matrix &stress); + + static void outStress(const ModuleBase::matrix &virial, const ModuleBase::matrix &stress); + + static void MDdump( + const int &step, + const int &natom, + const ModuleBase::matrix &virial, + const ModuleBase::Vector3 *force); + + static std::string intTurnTostring(long int iter,std::string path); + static void getMassMbl(const UnitCell_pseudo &unit_in, double* allmass, + ModuleBase::Vector3 &frozen, ModuleBase::Vector3* ionmbl); - void printpos(const std::string& file, const int& iter, const int& recordFreq, const UnitCell_pseudo& unit_in); - void scalevel( + static void printpos(const std::string& file, const int& iter, const int& recordFreq, const UnitCell_pseudo& unit_in); + static void scalevel( const int& numIon, const int& nfrozen, const double& temperature, ModuleBase::Vector3* vel, const double* allmass); - double MAXVALF(const int numIon, const ModuleBase::Vector3* force); - double Conserved(const double KE, const double PE, const int number); + static double MAXVALF(const int numIon, const ModuleBase::Vector3* force); + static double Conserved(const double KE, const double PE, const int number); }; #endif diff --git a/source/module_md/MD_parameters.h b/source/module_md/MD_parameters.h index a182e0be8b8..337addc2e3e 100644 --- a/source/module_md/MD_parameters.h +++ b/source/module_md/MD_parameters.h @@ -8,49 +8,77 @@ class MD_parameters public: MD_parameters() { - mdtype=1; + rstMD = 0; + mdtype = 2; + dt = 1; + tfirst = 0; + tlast = -1; + recordFreq = 1; + + // useless NVT_tau=0; NVT_control=1; - dt=1; - Qmass=1; - tfirst=0; //kelvin - tlast=-1; - recordFreq=1; mdoutputpath="mdoutput"; - rstMD=0; fixTemperature=1; ediff=1e-4; ediffg=1e-3; - MNHC=4; + // Classic MD md_potential = "FP"; - rcut_lj = 8.5; // \AA - epsilon_lj = 0.01032; // eV - sigma_lj = 3.405; // \AA + rcut_lj = 8.5; + epsilon_lj = 0.01032; + sigma_lj = 3.405; + + // MSST + direction = 2; + Qmass = 1; + velocity = 0; + viscosity = 0; + tscale = 0.01; + + // NHC + tfreq = 1; + MNHC = 4; + + // Langevin + damp = 1; }; ~MD_parameters(){}; - int rstMD; // 1 : restart MD, vel.restart and ion.restart files will be read - // 0 : not restart from ion and vel files - int mdtype; // 1: NVT:Nose Hoover, 2:NVT:velocity scaling 3: NPT, 0: NVE - double Qmass; // Inertia of extended system variable + int rstMD; // 1: restart MD, 0: no restart MD + int mdtype; // -1: FIRE, 0: NVE, 1: NVT ADS, 2: NVT NHC, 3: NPT, 4: MSST double dt ; // Time increment (hbar/E_hartree) - double tfirst; //Temperature (in Hartree, 1 Hartree ~ 3E5 K) - double tlast; + double tfirst; // Temperature (in Hartree, 1 Hartree ~ 3E5 K) + double tlast; // Target temperature int recordFreq; // The period to dump MD information for monitoring and restarting MD + + // useless int NVT_control; double NVT_tau; - int MNHC; std::string mdoutputpath;// output directory of md files: .ion .vel double ediff; //parameter for constrain double ediffg; //parameter for constrain int fixTemperature; - /*Classic MD*/ // liuyu 2021-07-30 + // Classic MD // liuyu 2021-07-30 std::string md_potential; // choose potential: LJ, DP, FP double rcut_lj; // cutoff radius of LJ potential (\AA) double epsilon_lj; // the value of epsilon for LJ potential (eV) double sigma_lj; // the value of sigma for LJ potential (\AA) + + // MSST + int direction; // shock direction: 0, 1, 2 + double velocity; // shock velocity (\AA/fs) + double Qmass; // cell mass-like parameter (mass^2/length^4) + double viscosity; // artificial viscosity (mass/length/time) + double tscale; // reduction in initial temperature (0~1) + + // NHC + double tfreq; // Oscillation frequency, used to determine Qmass of NHC + int MNHC; // num of NHC + + // Langevin + double damp; // damping parameter (time units) }; diff --git a/source/module_md/MD_thermo.cpp b/source/module_md/MD_thermo.cpp deleted file mode 100644 index 422ac658ef4..00000000000 --- a/source/module_md/MD_thermo.cpp +++ /dev/null @@ -1,609 +0,0 @@ -#include"MD_thermo.h" - -MD_thermo::MD_thermo() -{ - G = new ModuleBase::Vector3[1]; - NHCeta = new ModuleBase::Vector3[1]; - NHCpeta = new ModuleBase::Vector3[1]; -} - -MD_thermo::~MD_thermo() -{ - delete[] G; - delete[] NHCeta; - delete[] NHCpeta; -} - -void MD_thermo::init_NHC( - const int &MNHC_in, - const double &Qmass_in, - const double &NVT_tau_in, - const double &dt_in, - const int &NVT_control, - std::ofstream &ofs, - const int &numIon, - const double &temperature, - const ModuleBase::Vector3* vel, - const double* allmass - ) -{ - this->MNHC_ = MNHC_in; - this->Qmass_ = Qmass_in; - this->NVT_tau_ = NVT_tau_in; - this->dt_ = dt_in; - this->numIon_ = numIon; - unsigned long init[4]={0x123, 0x234, 0x345, 0x456}, length=4; - init_by_array(init, length); - ofs<<" ...............Nose-Hoover Chain parameter initialization............... " << std::endl; - ofs<<" Temperature = "<< temperature << std::endl; - ofs<<" Temperature2 = "<< temperature/ModuleBase::K_BOLTZMAN_AU << std::endl; - ofs<<" NHC frequency = "<< 1.0/NVT_tau_ << std::endl; - ofs<<" NHC chain = "<< MNHC_ << std::endl; - ofs<<" Qmass = "<< Qmass_ << std::endl; - ofs<<" ............................................................... " << std::endl; - w[0]=0.7845136105; - w[6]=0.7845136105; - w[1]=0.2355732134; - w[5]=0.2355732134; - w[2]=-1.177679984; - w[4]=-1.177679984; - w[3]=1-w[0]-w[1]-w[2]-w[4]-w[5]-w[6]; - // - for(int i=0;i[MNHC_*numIon_]; - delete[] NHCeta; - NHCeta=new ModuleBase::Vector3[MNHC_*numIon_]; - delete[] NHCpeta; - NHCpeta=new ModuleBase::Vector3[MNHC_*numIon_]; - - for(int j=0;j=1;j--) - { - for(int k=0;k* vel, - const double* allmass -) -{ -//--------------------------------------------------------------------------- -// DESCRIPTION: -// This function propagates the Langevin dynamics -//-------------------------------------------------------------------- - double randomx,randomy,randomz; - double tempV; - double c1k = exp(-1/NVT_tau_ * dt_); - //c1k=e^(-gamma*dt) - double c2k=sqrt(1.0-c1k*c1k); - - for(int iatom=0;iatom* vel, - const double* allmass -) -{ -//--------------------------------------------------------------------------- -// DESCRIPTION: -// This function propagates the Andersen thermostat -//-------------------------------------------------------------------- - - double uniform_random; - double ranx; - double rany; - double ranz; - - double nu = 1/ NVT_tau_; - - for(int iatom=0;iatom* vel, - const double* allmass -){ -//--------------------------------------------------------------------------- -// DESCRIPTION: -// This function propagates the Nose-Hoover Chain -// NHCpeta :NHC momentum -// NHCeta : NHC position -// Q : NHC mass -//-------------------------------------------------------------------- - - for(int i=0;i=0;j--) - { - for(int k=0;k=0;j--) - { - for(int k=0;k 1&& step%recordFreq==0 ) ) - pass =1; - if (!pass) return; - - if(!GlobalV::MY_RANK){ - std::stringstream ssc; - ssc << GlobalV::global_out_dir << "Restart_md.dat"; - std::ofstream file(ssc.str().c_str(), ios::app); - file<<'\n'; - file<<"MD_THERMOSTAT"< -void MD_thermo::NHC_restart() -{ - int error=0; - double *nhcg=new double[numIon_*3*MNHC_]; - double *nhcp=new double[numIon_*3*MNHC_]; - double *nhce=new double[numIon_*3*MNHC_]; - if (!GlobalV::MY_RANK) - { - std::stringstream ssc; - ssc << GlobalV::global_readin_dir << "Restart_md.dat"; - std::ifstream file(ssc.str().c_str()); - - char word[80]; - int mnhc; - while(file.good())//search and read MNHC - { - file>>word; - if(std::strcmp("MNHC:",word)==0) - { - file>>mnhc; - break; - } - else - { - file.ignore(150, '\n'); - } - } - - if(mnhc!=MNHC_) - { - std::cout<<"please ensure whether 'Restart_md.dat' right!"<>nhcg[i]; - } - file.get(); - file.ignore(8, '\n');//read eta - for(int i = 0;i>nhce[i]; - } - file.get(); - file.ignore(9, '\n');//read peta - for(int i = 0;i>nhcp[i]; - } - file.close(); - } - - } -#ifdef __MPI - MPI_Bcast(&error,1,MPI_INT,0,MPI_COMM_WORLD); -#endif - if(error) - { - delete[] nhcg; - delete[] nhcp; - delete[] nhce; - exit(0); - } -#ifdef __MPI - MPI_Bcast(nhcg,numIon_*3*MNHC_,MPI_DOUBLE,0,MPI_COMM_WORLD); - MPI_Bcast(nhcp,numIon_*3*MNHC_,MPI_DOUBLE,0,MPI_COMM_WORLD); - MPI_Bcast(nhce,numIon_*3*MNHC_,MPI_DOUBLE,0,MPI_COMM_WORLD); -#endif - - for(int i=0;i* vel, - const double* allmass - ); - void init_NHC( - const int &MNHC_in, - const double &Qmass_in, - const double &NVT_tau_in, - const double &dt_in, - const int &NVT_control, - std::ofstream &ofs, - const int &numIon, - const double &temperature, - const ModuleBase::Vector3* vel, - const double* allmass - ); - double NHChamiltonian( - const double &KE, - const double &PE, - const double &temperature, - const int &nfrozen - ); - - void NHC_info_out(const int& step, const int& recordFreq, const int& numIon); - void NHC_restart(); - - private: - void ADSIntegrator( - const double &temperature, - ModuleBase::Vector3* vel, - const double* allmass - ); - void LGVIntegrator( - const double &temperature, - ModuleBase::Vector3* vel, - const double* allmass - ); - void NHCIntegrator( - const double &temperature, - ModuleBase::Vector3* vel, - const double* allmass - ); - - - double gaussrand(); - - void init_genrand(unsigned long s); - void init_by_array(unsigned long init_key[], int key_length); - unsigned long genrand_int32(void); - long genrand_int31(void); - double genrand_real1(void); - double genrand_real2(void); - double genrand_real3(void); - double genrand_res53(void); - - //NVT thermostat parameters - const static int N_mt19937=624; - const static int M_mt19937=397; - unsigned long const MATRIX_A=0x9908b0dfUL ; /* constant vector a */ - unsigned long const UPPER_MASK=0x80000000UL; /* most significant w-r bits */ - unsigned long const LOWER_MASK=0x7fffffffUL; /* least significant r bits */ - unsigned long mt[N_mt19937]; /* the array for the state vector */ - int mti=625; /* mti==N+1 means mt[N] is not initialized */ - long double gamma; //langevin friction coefficient - long double nu; //Andersen collision frequency - long double c1k; //parameter in Langevin - double c2k; //parameter in Langevin - const static int nsy=7; //parameter in NHC, constant, no need to modification - double w[nsy]; //parameters in NHC - double delta[nsy]; //parameters in NHC - - //input parameters - int MNHC_; - double Qmass_; - double NVT_tau_; - double dt_; - int numIon_; - - //need to be allocated - ModuleBase::Vector3 *G; //parameter in NHC - ModuleBase::Vector3 *NHCeta; //NHC position - ModuleBase::Vector3 *NHCpeta; //NHC momentum - -}; - -#endif diff --git a/source/module_md/MSST.cpp b/source/module_md/MSST.cpp new file mode 100644 index 00000000000..d0501608578 --- /dev/null +++ b/source/module_md/MSST.cpp @@ -0,0 +1,305 @@ +#include "MSST.h" +#include "MD_func.h" + +MSST::MSST(MD_parameters& MD_para_in, UnitCell_pseudo &unit_in) : Verlet(MD_para_in, unit_in) +{ + std::cout << "MSST" << std::endl; + + mdp.Qmass = mdp.Qmass / pow(ModuleBase::ANGSTROM_AU, 4) / pow(ModuleBase::AU_to_MASS, 2); + mdp.velocity = mdp.velocity * ModuleBase::ANGSTROM_AU * ModuleBase::AU_to_FS; + mdp.viscosity = mdp.viscosity / ModuleBase::AU_to_MASS / ModuleBase::ANGSTROM_AU * ModuleBase::AU_to_FS; + + old_v = new ModuleBase::Vector3 [ucell.nat]; + dilation.set(1,1,1); + omega.set(0,0,0); + p0 = 0; + e0 = 0; + v0 = 1; + totmass = 0; + + for(int i=0; i 0 && mdp.tscale > 0) + { + double fac1 = mdp.tscale * totmass * 2.0 * kinetic / mdp.Qmass; + omega[sd] = -1.0 * sqrt(fac1); + double fac2 = omega[sd] / v0; + + std::cout << "initial strain rate = " << fac2 << " tscale = " << mdp.tscale << std::endl; + + for(int i=0; i> step_rst_ >> omega[mdp.direction] >> e0 >> v0 >> p0 >> lag_pos; + + file.close(); + } + +#ifdef __MPI + MPI_Bcast(&step_rst_, 1, MPI_INT, 0, MPI_COMM_WORLD); + MPI_Bcast(&omega[mdp.direction], 1, MPI_DOUBLE, 0, MPI_COMM_WORLD); + MPI_Bcast(&e0, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD); + MPI_Bcast(&v0, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD); + MPI_Bcast(&p0, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD); + MPI_Bcast(&lag_pos, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD); +#endif +} + +double MSST::extra_term() +{ + return 0; +} + +double MSST::vel_sum() +{ + double vsum = 0; + + for(int i=0; i const_C = force[i] / allmass[i]; + ModuleBase::Vector3 const_D; + const_D.set(fac/allmass[i], fac/allmass[i], fac/allmass[i]); + const_D[sd] -= 2 * omega[sd] / ucell.omega; + + for(int k=0; k<3; ++k) + { + if( fabs(dthalf*const_D[k]) > 1e-6 ) + { + double expd = exp(dthalf*const_D[k]); + vel[i][k] = expd * ( const_C[k] + const_D[k] * vel[i][k] - const_C[k] / expd ) / const_D[k]; + } + else + { + vel[i][k] += ( const_C[k] + const_D[k] * vel[i][k] ) * dthalf + + 0.5 * (const_D[k] * const_D[k] * vel[i][k] + const_C[k] * const_D[k] ) * dthalf * dthalf; + } + } + } +} + +void MSST::propagate_voldot() +{ + const int sd = mdp.direction; + const double dthalf = 0.5 * mdp.dt; + double p_current = stress(sd, sd); + double p_msst = mdp.velocity * mdp.velocity * totmass * (v0 - ucell.omega) / (v0 * v0); + double const_A = totmass * (p_current - p0 - p_msst) / mdp.Qmass; + double const_B = totmass * mdp.viscosity / (mdp.Qmass * ucell.omega); + + // prevent the increase of volume + if(ucell.omega > v0 && const_A > 0) + { + const_A = -const_A; + } + + // avoid singularity at B = 0 with Taylor expansion + double fac = const_B * dthalf; + if(fac > 1e-6) + { + omega[sd] = (omega[sd] + const_A * (exp(fac) - 1) / const_B) * exp(-fac); + } + else + { + omega[sd] += (const_A - const_B * omega[sd]) * dthalf + + 0.5 * (const_B * const_B * omega[sd] - const_A * const_B) * dthalf * dthalf; + } +} \ No newline at end of file diff --git a/source/module_md/MSST.h b/source/module_md/MSST.h new file mode 100644 index 00000000000..dfee7a58205 --- /dev/null +++ b/source/module_md/MSST.h @@ -0,0 +1,36 @@ +#ifndef MSST_H +#define MSST_H + +#include "verlet.h" + +class MSST : public Verlet +{ +public: + MSST(MD_parameters& MD_para_in, UnitCell_pseudo &unit_in); + ~MSST(); + + void setup(); + void first_half(); + void second_half(); + void outputMD(); + void write_restart(); + void restart(); + double extra_term(); + double vel_sum(); + void rescale(double volume); + void propagate_vel(); + void propagate_voldot(); + + ModuleBase::Vector3 *old_v; + ModuleBase::Vector3 dilation; // dilation scale + ModuleBase::Vector3 omega; // time derivative of volume + double p0; // initial pressure + double v0; // initial volume + double e0; // initial energy + double totmass; // total mass of the cell + double lag_pos; // Lagrangian location of cell + double vsum; // sum over v^2 + +}; + +#endif \ No newline at end of file diff --git a/source/module_md/Makefile b/source/module_md/Makefile index 698fdb8723e..c9ed7e8fdc8 100644 --- a/source/module_md/Makefile +++ b/source/module_md/Makefile @@ -54,7 +54,7 @@ INCLUDES = -I. -Icommands -I${FFTW_INCLUDE_DIR} #========================== # -pedantic turns off more extensions and generates more warnings # -xHost generates instructions for the highest instruction set available on the compilation host processor -OPTS = ${INCLUDES} -Ofast -std=c++11 -simd -march=native -xHost -m64 -qopenmp -Werror -Wall -pedantic -g +OPTS = ${INCLUDES} -Ofast -std=c++11 -simd -xHost -m64 -qopenmp -Werror -Wall -pedantic -g #OPTS = ${INCLUDES} -Ofast -std=c++11 -march=native -Wall -fpermissive -fopenmp include Makefile.Objects diff --git a/source/module_md/Makefile.Objects b/source/module_md/Makefile.Objects index 98c4737105f..36b6e121a38 100644 --- a/source/module_md/Makefile.Objects +++ b/source/module_md/Makefile.Objects @@ -7,14 +7,18 @@ HEADERS= *.h OBJS_MAIN=input.o\ OBJS_MD=driver_classic.o\ -MD_basic.o\ -MD_fire.o\ MD_func.o\ -MD_thermo.o\ run_md_classic.o\ LJ_potential.o\ DP_potential.o\ cmd_neighbor.o\ +verlet.o\ +NVE.o\ +MSST.o\ +NVT_ADS.o\ +NVT_NHC.o\ +FIRE.o\ +Langevin.o\ OBJS_BASE=matrix3.o\ matrix.o\ diff --git a/source/module_md/NVE.cpp b/source/module_md/NVE.cpp new file mode 100644 index 00000000000..41e008b6e20 --- /dev/null +++ b/source/module_md/NVE.cpp @@ -0,0 +1,51 @@ +#include "NVE.h" +#include "MD_func.h" + +NVE::NVE(MD_parameters& MD_para_in, UnitCell_pseudo &unit_in) : Verlet(MD_para_in, unit_in){} + +NVE::~NVE(){} + +void NVE::setup() +{ + ModuleBase::TITLE("NVE", "setup"); + ModuleBase::timer::tick("NVE", "setup"); + + Verlet::setup(); + + ModuleBase::timer::tick("NVE", "setup"); +} + +void NVE::first_half() +{ + ModuleBase::TITLE("NVE", "first_half"); + ModuleBase::timer::tick("NVE", "first_half"); + + Verlet::first_half(); + + ModuleBase::timer::tick("NVE", "first_half"); +} + +void NVE::second_half() +{ + ModuleBase::TITLE("NVE", "second_half"); + ModuleBase::timer::tick("NVE", "second_half"); + + Verlet::second_half(); + + ModuleBase::timer::tick("NVE", "second_half"); +} + +void NVE::outputMD() +{ + Verlet::outputMD(); +} + +void NVE::write_restart() +{ + Verlet::write_restart(); +} + +void NVE::restart() +{ + Verlet::restart(); +} \ No newline at end of file diff --git a/source/module_md/NVE.h b/source/module_md/NVE.h new file mode 100644 index 00000000000..a71339ffebd --- /dev/null +++ b/source/module_md/NVE.h @@ -0,0 +1,21 @@ +#ifndef NVE_H +#define NVE_H + +#include "verlet.h" + +class NVE : public Verlet +{ +public: + NVE(MD_parameters& MD_para_in, UnitCell_pseudo &unit_in); + ~NVE(); + + void setup(); + void first_half(); + void second_half(); + void outputMD(); + void write_restart(); + void restart(); + +}; + +#endif \ No newline at end of file diff --git a/source/module_md/NVT_ADS.cpp b/source/module_md/NVT_ADS.cpp new file mode 100644 index 00000000000..54b153f8072 --- /dev/null +++ b/source/module_md/NVT_ADS.cpp @@ -0,0 +1,73 @@ +#include "NVT_ADS.h" +#include "MD_func.h" + +NVT_ADS::NVT_ADS(MD_parameters& MD_para_in, UnitCell_pseudo &unit_in) : Verlet(MD_para_in, unit_in) +{ + // convert to a.u. unit + mdp.tfreq *= ModuleBase::AU_to_FS; + + nraise = mdp.tfreq * mdp.dt; +} + +NVT_ADS::~NVT_ADS(){} + +void NVT_ADS::setup() +{ + ModuleBase::TITLE("NVT_ADS", "setup"); + ModuleBase::timer::tick("NVT_ADS", "setup"); + + Verlet::setup(); + + ModuleBase::timer::tick("NVT_ADS", "setup"); +} + +void NVT_ADS::first_half() +{ + ModuleBase::TITLE("NVT_ADS", "first_half"); + ModuleBase::timer::tick("NVT_ADS", "first_half"); + + Verlet::first_half(); + + ModuleBase::timer::tick("NVT_ADS", "first_half"); +} + +void NVT_ADS::second_half() +{ + ModuleBase::TITLE("NVT_ADS", "second_half"); + ModuleBase::timer::tick("NVT_ADS", "second_half"); + + Verlet::second_half(); + + double deviation; + for(int i=0; i> step_rst_ >> Mnum; + if(Mnum != mdp.MNHC) + { + std::cout<< "Num of NHC is not the same !" << std::endl; + ModuleBase::WARNING_QUIT("NVT_NHC", "no Restart_md.dat ！"); + } + for(int i=0; i> eta[i]; + } + for(int i=0; i> veta[i]; + } + + file.close(); + } + +#ifdef __MPI + MPI_Bcast(&step_rst_, 1, MPI_INT, 0, MPI_COMM_WORLD); + MPI_Bcast(eta, mdp.MNHC, MPI_DOUBLE, 0, MPI_COMM_WORLD); + MPI_Bcast(veta, mdp.MNHC, MPI_DOUBLE, 0, MPI_COMM_WORLD); +#endif +} + +void NVT_NHC::integrate() +{ + double scale = 1.0; + kinetic = MD_func::GetAtomKE(ucell.nat, vel, allmass); + double KE = kinetic; + + // update mass + update_mass(); + + // update force + if(Q[0] > 0) + { + G[0] = (2*KE - (3*ucell.nat - frozen_freedom_)*t_target) / Q[0]; + } + else + { + G[0] = 0; + } + + for(int i=0; i=0; --m) + { + double aa = exp(-veta[m]*delta/8.0); + veta[m] = veta[m] * aa * aa + G[m] * aa * delta /4.0; + } + + scale *= exp(-veta[0]*delta/2.0); + KE = kinetic * scale * scale; + + // update force + if(Q[0] > 0) + { + G[0] = (2*KE - (3*ucell.nat - frozen_freedom_)*t_target) / Q[0]; + } + else + { + G[0] = 0; + } + + // propogate eta + for(int m=0; m CMD_neighbor::cell_periodic(const ModuleBase::Vector } //build the neighbor list -void CMD_neighbor::neighbor(UnitCell_pseudo &ucell_c) +void CMD_neighbor::neighbor(const UnitCell_pseudo &ucell_c) { ModuleBase::TITLE("CMD_neighbor", "Neighbor"); ModuleBase::timer::tick("CMD_neighbor", "Neighbor"); diff --git a/source/module_md/cmd_neighbor.h b/source/module_md/cmd_neighbor.h index 996892a15dd..af330a3a3de 100644 --- a/source/module_md/cmd_neighbor.h +++ b/source/module_md/cmd_neighbor.h @@ -12,7 +12,7 @@ class CMD_neighbor ~CMD_neighbor(); ModuleBase::Vector3 cell_periodic(const ModuleBase::Vector3 a, const ModuleBase::Vector3 b); - void neighbor(UnitCell_pseudo &ucell_c); + void neighbor(const UnitCell_pseudo &ucell_c); void comm_list(const int num, int *nlist_in, int **list_in, int *nlist_out, int **list_out); int **list; // record the index of adjent atoms of every atom diff --git a/source/module_md/driver_classic.cpp b/source/module_md/driver_classic.cpp index 0b1e2f9b3a9..85812b4f93f 100644 --- a/source/module_md/driver_classic.cpp +++ b/source/module_md/driver_classic.cpp @@ -18,10 +18,10 @@ void Driver_classic::init() ModuleBase::timer::start(); // (1) read the input parameters. - this->reading(); + Driver_classic::reading(); // (2) welcome to the classic MD! - this->classic_world(); + Driver_classic::classic_world(); // (3) output information time_t time_finish= std::time(NULL); @@ -56,6 +56,7 @@ void Driver_classic::convert(UnitCell_pseudo &ucell_c) if(INPUT.atom_file!="") GlobalV::global_atom_card = INPUT.atom_file; GlobalV::CALCULATION = INPUT.calculation; + GlobalV::BASIS_TYPE = INPUT.basis_type; GlobalV::OUT_LEVEL = INPUT.out_level; GlobalV::SEARCH_RADIUS = max(INPUT.search_radius,(INPUT.mdp.rcut_lj+2)*ModuleBase::ANGSTROM_AU); GlobalV::SEARCH_PBC = INPUT.search_pbc; @@ -82,7 +83,7 @@ void Driver_classic::classic_world(void) Run_MD_CLASSIC run_md_classic; - this->convert(run_md_classic.ucell_c); + Driver_classic::convert(run_md_classic.ucell_c); if(GlobalV::CALCULATION != "md") { diff --git a/source/module_md/driver_classic.h b/source/module_md/driver_classic.h index 4bd9ed21092..b274bae7714 100644 --- a/source/module_md/driver_classic.h +++ b/source/module_md/driver_classic.h @@ -10,18 +10,18 @@ class Driver_classic Driver_classic(); ~Driver_classic(); - void init(); + static void init(); private: // reading the parameters - void reading(); + static void reading(); // convert INPUT parameters for classic MD - void convert(UnitCell_pseudo &ucell_c); + static void convert(UnitCell_pseudo &ucell_c); // classic MD - void classic_world(); + static void classic_world(); }; diff --git a/source/module_md/main.cpp b/source/module_md/main.cpp index 04195590e7c..ae8708b484c 100644 --- a/source/module_md/main.cpp +++ b/source/module_md/main.cpp @@ -9,13 +9,13 @@ int main(int argc, char **argv) { + srand(time(0)); Parallel_Global::read_mpi_parameters(argc,argv); //---------------------------------------------------------- // main program for doing CMD calculations //---------------------------------------------------------- - Driver_classic DD; - DD.init(); + Driver_classic::init(); #ifdef __MPI MPI_Finalize(); diff --git a/source/module_md/run_md_classic.cpp b/source/module_md/run_md_classic.cpp index 4b2927edb40..c13f4831a8a 100644 --- a/source/module_md/run_md_classic.cpp +++ b/source/module_md/run_md_classic.cpp @@ -1,31 +1,17 @@ #include "run_md_classic.h" -#include "MD_basic.h" -#include "LJ_potential.h" -#include "DP_potential.h" -#include "cmd_neighbor.h" +#include "MD_func.h" +#include "NVE.h" +#include "MSST.h" +#include "FIRE.h" +#include "NVT_ADS.h" +#include "NVT_NHC.h" +#include "Langevin.h" #include "../input.h" #include "../src_io/print_info.h" -#include "../module_neighbor/sltk_atom_arrange.h" -#include "../module_neighbor/sltk_grid_driver.h" -Run_MD_CLASSIC::Run_MD_CLASSIC() -{ - pos_old1 = new double[1]; - pos_old2 = new double[1]; - pos_now = new double[1]; - pos_next = new double[1]; - force = new ModuleBase::Vector3[1]; - stress.create(3,3); -} +Run_MD_CLASSIC::Run_MD_CLASSIC(){} -Run_MD_CLASSIC::~Run_MD_CLASSIC() -{ - delete[] pos_old1; - delete[] pos_old2; - delete[] pos_now; - delete[] pos_next; - delete[] force; -} +Run_MD_CLASSIC::~Run_MD_CLASSIC(){} void Run_MD_CLASSIC::classic_md_line(void) { @@ -40,162 +26,80 @@ void Run_MD_CLASSIC::classic_md_line(void) #endif ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SETUP UNITCELL"); - this->md_allocate_ions(); - - MD_basic mdb(INPUT.mdp, ucell_c); - int mdtype = INPUT.mdp.mdtype; - - this->istep = 1; - bool stop = false; - double potential; + // determine the mdtype + Verlet *verlet; + if(INPUT.mdp.mdtype == -1) + { + verlet = new FIRE(INPUT.mdp, ucell_c); + } + else if(INPUT.mdp.mdtype == 0) + { + verlet = new NVE(INPUT.mdp, ucell_c); + } + else if(INPUT.mdp.mdtype == 1) + { + verlet = new NVT_ADS(INPUT.mdp, ucell_c); + } + else if(INPUT.mdp.mdtype == 2) + { + verlet = new NVT_NHC(INPUT.mdp, ucell_c); + } + else if(INPUT.mdp.mdtype == 3) + { + verlet = new Langevin(INPUT.mdp, ucell_c); + } + else if(INPUT.mdp.mdtype == 4) + { + verlet = new MSST(INPUT.mdp, ucell_c); + } - while (istep <= GlobalV::NSTEP && !stop) + // md cycle + while (verlet->step_ <= GlobalV::NSTEP && !verlet->stop) { - time_t fstart = time(NULL); + if(verlet->step_ == 0) + { + verlet->setup(); + } + else + { + verlet->first_half(); - Print_Info::print_screen(0, 0, istep); + // update force and virial due to the update of atom positions + MD_func::force_virial(verlet->step_, verlet->mdp, verlet->ucell, verlet->potential, verlet->force, verlet->virial); - this->md_force_stress(potential); + verlet->second_half(); - this->update_pos_classic(); + MD_func::kinetic_stress(verlet->ucell, verlet->vel, verlet->allmass, verlet->kinetic, verlet->stress); - if (mdtype == 1 || mdtype == 2) - { - mdb.runNVT(istep, potential, force, stress); - } - else if (mdtype == 0) - { - mdb.runNVE(istep, potential, force, stress); - } - else if (mdtype == -1) - { - stop = mdb.runFIRE(istep, potential, force, stress); + verlet->stress += verlet->virial; } - else + + if(verlet->step_ % verlet->mdp.recordFreq == 0) { - ModuleBase::WARNING_QUIT("md_cells_classic", "mdtype should be -1~2!"); + Print_Info::print_screen(0, 0, verlet->step_ + verlet->step_rst_); + verlet->outputMD(); + + verlet->ucell.update_vel(verlet->vel); + std::stringstream file; + file << GlobalV::global_out_dir << "STRU_MD_" << verlet->step_ + verlet->step_rst_; +#ifdef __LCAO + verlet->ucell.print_stru_file(GlobalC::ORB, file.str(), 1, 1); +#else + verlet->ucell.print_stru_file(file.str(), 1, 1); +#endif + MD_func::MDdump(verlet->step_ + verlet->step_rst_, verlet->ucell.nat, verlet->virial, verlet->force); + verlet->write_restart(); } - time_t fend = time(NULL); - - ucell_c.save_cartesian_position(this->pos_next); - - ++istep; + verlet->step_++; } GlobalV::ofs_running << "\n\n --------------------------------------------" << std::endl; GlobalV::ofs_running << std::setprecision(16); - GlobalV::ofs_running << " !FINAL_ETOT_IS " << potential*ModuleBase::Hartree_to_eV << " eV" << std::endl; + GlobalV::ofs_running << " !FINAL_ETOT_IS " << verlet->potential*ModuleBase::Hartree_to_eV << " eV" << std::endl; GlobalV::ofs_running << " --------------------------------------------\n\n" << std::endl; - ModuleBase::timer::tick("Run_MD_CLASSIC", "md_cells_classic"); + delete verlet; + ModuleBase::timer::tick("Run_MD_CLASSIC", "classic_md_line"); return; -} - -void Run_MD_CLASSIC::md_force_stress(double &potential) -{ - ModuleBase::TITLE("Run_MD_CLASSIC", "md_force_stress"); - ModuleBase::timer::tick("Run_MD_CLASSIC", "md_force_stress"); - - if(INPUT.mdp.md_potential == "LJ") - { - bool which_method = this->ucell_c.judge_big_cell(); - if(which_method) - { - CMD_neighbor cmd_neigh; - cmd_neigh.neighbor(this->ucell_c); - - potential = LJ_potential::Lennard_Jones( - this->ucell_c, - cmd_neigh, - this->force, - this->stress); - } - else - { - Grid_Driver grid_neigh(GlobalV::test_deconstructor, GlobalV::test_grid_driver, GlobalV::test_grid); - atom_arrange::search( - GlobalV::SEARCH_PBC, - GlobalV::ofs_running, - grid_neigh, - this->ucell_c, - GlobalV::SEARCH_RADIUS, - GlobalV::test_atom_input, - INPUT.test_just_neighbor); - - potential = LJ_potential::Lennard_Jones( - this->ucell_c, - grid_neigh, - this->force, - this->stress); - } - } - else if(INPUT.mdp.md_potential == "DP") - { - DP_potential::DP_pot(ucell_c, potential, force, stress); - } - else if(INPUT.mdp.md_potential == "FP") - { - ModuleBase::WARNING_QUIT("md_force_stress", "FPMD is only available in integrated program or PW module ！"); - } - else - { - ModuleBase::WARNING_QUIT("md_force_stress", "Unsupported MD potential ！"); - } - - ModuleBase::GlobalFunc::NEW_PART(" TOTAL-FORCE (eV/Angstrom)"); - GlobalV::ofs_running << std::endl; - GlobalV::ofs_running << " atom x y z" << std::endl; - const double fac = ModuleBase::Hartree_to_eV*ModuleBase::ANGSTROM_AU; - int iat = 0; - for(int it=0; itpos_old1; - delete[] this->pos_old2; - delete[] this->pos_now; - delete[] this->pos_next; - delete[] this->force; - - this->pos_old1 = new double[pos_dim]; - this->pos_old2 = new double[pos_dim]; - this->pos_now = new double[pos_dim]; - this->pos_next = new double[pos_dim]; - this->force = new ModuleBase::Vector3[ucell_c.nat]; - - ModuleBase::GlobalFunc::ZEROS(pos_old1, pos_dim); - ModuleBase::GlobalFunc::ZEROS(pos_old2, pos_dim); - ModuleBase::GlobalFunc::ZEROS(pos_now, pos_dim); - ModuleBase::GlobalFunc::ZEROS(pos_next, pos_dim); -} - -void Run_MD_CLASSIC::update_pos_classic(void) -{ - for(int i=0;ipos_old2[i] = this->pos_old1[i]; - this->pos_old1[i] = this->pos_now[i]; - } - this->ucell_c.save_cartesian_position(this->pos_now); - return; -} +} \ No newline at end of file diff --git a/source/module_md/run_md_classic.h b/source/module_md/run_md_classic.h index 0f79ddfabb4..cd675c112cd 100644 --- a/source/module_md/run_md_classic.h +++ b/source/module_md/run_md_classic.h @@ -14,20 +14,7 @@ class Run_MD_CLASSIC void classic_md_line(void); - void md_force_stress(double &potential); - void md_allocate_ions(void); - void update_pos_classic(void); - - ModuleBase::Vector3 *force; //force of each atom - ModuleBase::matrix stress; //stress for this lattice - -private: - int istep; - double* pos_old1; - double* pos_old2; - double* pos_now; - double* pos_next; - int pos_dim; + }; #endif \ No newline at end of file diff --git a/source/module_md/verlet.cpp b/source/module_md/verlet.cpp new file mode 100644 index 00000000000..594418f754a --- /dev/null +++ b/source/module_md/verlet.cpp @@ -0,0 +1,185 @@ +#include "verlet.h" +#include "MD_func.h" + +Verlet::Verlet(MD_parameters& MD_para_in, UnitCell_pseudo &unit_in): + mdp(MD_para_in), + ucell(unit_in) +{ + stop = false; + + allmass = new double [ucell.nat]; + pos = new ModuleBase::Vector3 [ucell.nat]; + vel = new ModuleBase::Vector3 [ucell.nat]; + ionmbl = new ModuleBase::Vector3 [ucell.nat]; + force = new ModuleBase::Vector3 [ucell.nat]; + virial.create(3,3); + stress.create(3,3); + + // convert to a.u. unit + mdp.dt /= ModuleBase::AU_to_FS; + mdp.tfirst /= ModuleBase::Hartree_to_K; + mdp.tlast /= ModuleBase::Hartree_to_K; + + // LJ parameters + mdp.rcut_lj *= ModuleBase::ANGSTROM_AU; + mdp.epsilon_lj /= ModuleBase::Hartree_to_eV; + mdp.sigma_lj *= ModuleBase::ANGSTROM_AU; + + step_ = 0; + step_rst_ = 0; + if(mdp.rstMD) unit_in.set_vel = 1; + + MD_func::InitPos(ucell, pos); + MD_func::InitVel(ucell, mdp.tfirst, allmass, frozen_freedom_, ionmbl, vel); +} + +Verlet::~Verlet() +{ + delete []allmass; + delete []pos; + delete []vel; + delete []ionmbl; + delete []force; +} + +void Verlet::setup() +{ + if(mdp.rstMD) + { + restart(); + } + + MD_func::force_virial(step_, mdp, ucell, potential, force, virial); + MD_func::kinetic_stress(ucell, vel, allmass, kinetic, stress); + stress += virial; + + temperature_ = 2*kinetic/(double(3*ucell.nat-frozen_freedom_))*ModuleBase::Hartree_to_K; +} + +void Verlet::first_half() +{ + for(int i=0; i> step_rst_; + + file.close(); + } + +#ifdef __MPI + MPI_Bcast(&step_rst_, 1, MPI_INT, 0, MPI_COMM_WORLD); +#endif +} \ No newline at end of file diff --git a/source/module_md/verlet.h b/source/module_md/verlet.h new file mode 100644 index 00000000000..d07910e5d87 --- /dev/null +++ b/source/module_md/verlet.h @@ -0,0 +1,43 @@ +#ifndef VERLET_H +#define VERLET_H + +#include "MD_parameters.h" +#include "../module_cell/unitcell_pseudo.h" + +class Verlet +{ +public: + Verlet(MD_parameters& MD_para_in, UnitCell_pseudo &unit_in); + virtual ~Verlet(); + + virtual void setup(); + virtual void first_half(); + virtual void second_half(); + virtual void outputMD(); + virtual void write_restart(); + virtual void restart(); + + MD_parameters &mdp; + UnitCell_pseudo &ucell; + bool stop; // MD stop or not + + // All parameters are in a.u. unit. + double temperature_; + int step_; + int step_rst_; + double energy_; + int frozen_freedom_; + + double *allmass; // atom mass + ModuleBase::Vector3 *pos; // atom position + ModuleBase::Vector3 *vel; // atom velocity + ModuleBase::Vector3 *ionmbl; // atom is frozen or not + ModuleBase::Vector3 *force; // force of each atom + ModuleBase::matrix virial; // virial for this lattice + ModuleBase::matrix stress; // stress for this lattice + double potential; // potential energy + double kinetic; // kinetic energy + +}; + +#endif \ No newline at end of file diff --git a/source/module_orbital/ORB_read.cpp b/source/module_orbital/ORB_read.cpp index 028fb93f999..5f5a8ee4128 100644 --- a/source/module_orbital/ORB_read.cpp +++ b/source/module_orbital/ORB_read.cpp @@ -556,7 +556,7 @@ void LCAO_Orbitals::read_orb_file( this->kmesh, this->dk, this->dr_uniform, - true, + GlobalV::out_element_info, true, force_flag); // delta k mesh in reciprocal space diff --git a/source/module_symmetry/symmetry.cpp b/source/module_symmetry/symmetry.cpp index 8df9de04e5c..24524428541 100644 --- a/source/module_symmetry/symmetry.cpp +++ b/source/module_symmetry/symmetry.cpp @@ -20,7 +20,7 @@ Symmetry::~Symmetry() bool Symmetry::symm_flag=false; -void Symmetry::analy_sys(const UnitCell_pseudo &ucell, const output &out, std::ofstream &ofs_running) +void Symmetry::analy_sys(const UnitCell_pseudo &ucell, std::ofstream &ofs_running) { if (available == false) return; ModuleBase::TITLE("Symmetry","init"); @@ -75,7 +75,7 @@ void Symmetry::analy_sys(const UnitCell_pseudo &ucell, const output &out, std::o // std::cout << "a1 = " << a2.x << " " << a2.y << " " << a2.z < s1, s2, s3; diff --git a/source/run_lcao.cpp b/source/run_lcao.cpp index 1c118270781..965898bf7a3 100644 --- a/source/run_lcao.cpp +++ b/source/run_lcao.cpp @@ -23,9 +23,9 @@ void Run_lcao::lcao_line(void) // improvement: a) separating the first reading of the atom_card and subsequent // cell relaxation. b) put GlobalV::NLOCAL and GlobalV::NBANDS as input parameters #ifdef __LCAO - GlobalC::ucell.setup_cell( GlobalC::ORB, GlobalV::global_pseudo_dir, GlobalC::out, GlobalV::global_atom_card, GlobalV::ofs_running); + GlobalC::ucell.setup_cell( GlobalC::ORB, GlobalV::global_pseudo_dir, GlobalV::global_atom_card, GlobalV::ofs_running); #else - GlobalC::ucell.setup_cell( GlobalV::global_pseudo_dir, GlobalC::out, GlobalV::global_atom_card, GlobalV::ofs_running); + GlobalC::ucell.setup_cell( GlobalV::global_pseudo_dir, GlobalV::global_atom_card, GlobalV::ofs_running); #endif if(INPUT.test_just_neighbor) { @@ -66,7 +66,7 @@ void Run_lcao::lcao_line(void) // symmetry analysis should be performed every time the cell is changed if (ModuleSymmetry::Symmetry::symm_flag) { - GlobalC::symm.analy_sys(GlobalC::ucell, GlobalC::out, GlobalV::ofs_running); + GlobalC::symm.analy_sys(GlobalC::ucell, GlobalV::ofs_running); ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SYMMETRY"); } diff --git a/source/run_pw.cpp b/source/run_pw.cpp index c94b4a7f105..4efc6ed33fe 100644 --- a/source/run_pw.cpp +++ b/source/run_pw.cpp @@ -24,9 +24,9 @@ void Run_pw::plane_wave_line(void) // improvement: a) separating the first reading of the atom_card and subsequent // cell relaxation. b) put GlobalV::NLOCAL and GlobalV::NBANDS as input parameters #ifdef __LCAO - GlobalC::ucell.setup_cell( GlobalC::ORB, GlobalV::global_pseudo_dir, GlobalC::out, GlobalV::global_atom_card, GlobalV::ofs_running); + GlobalC::ucell.setup_cell( GlobalC::ORB, GlobalV::global_pseudo_dir, GlobalV::global_atom_card, GlobalV::ofs_running); #else - GlobalC::ucell.setup_cell( GlobalV::global_pseudo_dir, GlobalC::out, GlobalV::global_atom_card, GlobalV::ofs_running); + GlobalC::ucell.setup_cell( GlobalV::global_pseudo_dir, GlobalV::global_atom_card, GlobalV::ofs_running); #endif //GlobalC::ucell.setup_cell( GlobalV::global_pseudo_dir , GlobalV::global_atom_card , GlobalV::ofs_running, GlobalV::NLOCAL, GlobalV::NBANDS); @@ -49,7 +49,7 @@ void Run_pw::plane_wave_line(void) // symmetry analysis should be performed every time the cell is changed if (ModuleSymmetry::Symmetry::symm_flag) { - GlobalC::symm.analy_sys(GlobalC::ucell, GlobalC::out, GlobalV::ofs_running); + GlobalC::symm.analy_sys(GlobalC::ucell, GlobalV::ofs_running); ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SYMMETRY"); } diff --git a/source/src_io/CMakeLists.txt b/source/src_io/CMakeLists.txt index aeef1109c7f..f7dc7e1a70b 100644 --- a/source/src_io/CMakeLists.txt +++ b/source/src_io/CMakeLists.txt @@ -39,4 +39,5 @@ add_library( write_rho.cpp write_rho_cube.cpp write_rho_dipole.cpp + write_wfc_realspace.cpp ) diff --git a/source/src_io/dos.cpp b/source/src_io/dos.cpp index 773f3a6bf60..2169dba0a38 100644 --- a/source/src_io/dos.cpp +++ b/source/src_io/dos.cpp @@ -141,14 +141,14 @@ void Dos::calculate_Mulliken(const std::string &fa) bool Dos::calculate_dos ( const int &is, - const int *isk, + const std::vector &isk, const std::string &fa, //file address const double &de_ev, // delta energy in ev const double &emax_ev, const double &emin_ev,// minimal energy in ev. const int &nks,//number of k points const int &nkstot, - const double *wk,//weight of k points + const std::vector &wk,//weight of k points const ModuleBase::matrix &wg,//weight of (kpoint,bands) const int &nbands,// number of bands double** ekb//store energy for each k point and each band diff --git a/source/src_io/dos.h b/source/src_io/dos.h index 9662b737404..1194e12b1c2 100644 --- a/source/src_io/dos.h +++ b/source/src_io/dos.h @@ -6,14 +6,14 @@ namespace Dos { bool calculate_dos( const int &is, - const int *isk, + const std::vector &isk, const std::string &fn,// file address. const double &de_ev, // delta energy in ev. const double &emax_ev,// maximal energy in ev. const double &emin_ev,// minimal energy in ev. const int &nks,//number of k points const int &nkstot, - const double *wk,//weight of k points + const std::vector &wk,//weight of k points const ModuleBase::matrix &wg,//weight of (kpoint,bands) const int &nbands,// number of bands double **ekb);//store energy for each k point and each band diff --git a/source/src_io/numerical_basis.cpp b/source/src_io/numerical_basis.cpp index 5525e14b18d..5013ec693d2 100644 --- a/source/src_io/numerical_basis.cpp +++ b/source/src_io/numerical_basis.cpp @@ -67,7 +67,7 @@ void Numerical_Basis::output_overlap( const ModuleBase::ComplexMatrix *psi) std::ofstream ofs; std::stringstream ss; // the parameter 'winput::spillage_outdir' is read from INPUTw. - ss << winput::spillage_outdir << "/" << GlobalC::ucell.latName << "." << derivative_order << ".dat"; + ss << winput::spillage_outdir << "/" << "orb_matrix." << derivative_order << ".dat"; if (GlobalV::MY_RANK==0) { ofs.open(ss.str().c_str()); diff --git a/source/src_io/output.cpp b/source/src_io/output.cpp index 2df23801f9c..defe5b1cebe 100644 --- a/source/src_io/output.cpp +++ b/source/src_io/output.cpp @@ -2,7 +2,7 @@ #include "output.h" -void output::printrm(std::ofstream &ofs,const std::string &s, const ModuleBase::matrix &m, const double &limit) const +void output::printrm(std::ofstream &ofs,const std::string &s, const ModuleBase::matrix &m, const double &limit) { const int b1 = m.nr; const int b2 = m.nc; @@ -29,7 +29,7 @@ void output::printrm(std::ofstream &ofs,const std::string &s, const ModuleBase:: return; } -void output::printrm(const std::string &s, const ModuleBase::matrix &m, const double &limit) const +void output::printrm(const std::string &s, const ModuleBase::matrix &m, const double &limit) { const int b1 = m.nr; const int b2 = m.nc; @@ -55,7 +55,7 @@ void output::printrm(const std::string &s, const ModuleBase::matrix &m, const do return; } -void output::printcm_norm(std::ofstream &ofs, const std::string &s, const ModuleBase::ComplexMatrix &m, const double &limit)const +void output::printcm_norm(std::ofstream &ofs, const std::string &s, const ModuleBase::ComplexMatrix &m, const double &limit) { const int b1 = m.nr; const int b2 = m.nc; @@ -75,7 +75,7 @@ void output::printcm_norm(std::ofstream &ofs, const std::string &s, const Module return; } -void output::printcm_norm(const std::string &s, const ModuleBase::ComplexMatrix &m, const double &limit)const +void output::printcm_norm(const std::string &s, const ModuleBase::ComplexMatrix &m, const double &limit) { const int b1 = m.nr; const int b2 = m.nc; @@ -96,7 +96,7 @@ void output::printcm_norm(const std::string &s, const ModuleBase::ComplexMatrix } -void output::printcm(std::ofstream &ofs, const std::string &s, const ModuleBase::ComplexMatrix &m) const +void output::printcm(std::ofstream &ofs, const std::string &s, const ModuleBase::ComplexMatrix &m) { const int b1 = m.nr; const int b2 = m.nc; @@ -117,7 +117,7 @@ void output::printcm(std::ofstream &ofs, const std::string &s, const ModuleBase: return; }//end print cm -void output::printcm(const std::string &s, const ModuleBase::ComplexMatrix &m) const +void output::printcm(const std::string &s, const ModuleBase::ComplexMatrix &m) { const int b1 = m.nr; const int b2 = m.nc; @@ -136,7 +136,7 @@ void output::printcm(const std::string &s, const ModuleBase::ComplexMatrix &m) c return; } -void output::printcm_real_limit_hermit(const std::string &s, const ModuleBase::ComplexMatrix &m,const double &limit) const +void output::printcm_real_limit_hermit(const std::string &s, const ModuleBase::ComplexMatrix &m,const double &limit) { const int b1 = m.nr; const int b2 = m.nc; @@ -157,7 +157,7 @@ void output::printcm_real_limit_hermit(const std::string &s, const ModuleBase::C return; } -void output::printcm_real(const std::string &s, const ModuleBase::ComplexMatrix &m,const double &limit) const +void output::printcm_real(const std::string &s, const ModuleBase::ComplexMatrix &m,const double &limit) { const int b1 = m.nr; const int b2 = m.nc; @@ -180,7 +180,7 @@ void output::printcm_real(const std::string &s, const ModuleBase::ComplexMatrix -void output::printcm_imag(const std::string &s, const ModuleBase::ComplexMatrix &m,const double &limit) const +void output::printcm_imag(const std::string &s, const ModuleBase::ComplexMatrix &m,const double &limit) { const int b1 = m.nr; const int b2 = m.nc; @@ -205,7 +205,7 @@ void output::printcm_imag(const std::string &s, const ModuleBase::ComplexMatrix -void output::printr3_d(std::ofstream &ofs, const std::string &s,const ModuleBase::realArray &u) const +void output::printr3_d(std::ofstream &ofs, const std::string &s,const ModuleBase::realArray &u) { const int b1 = u.getBound1(); const int b2 = u.getBound2(); @@ -228,7 +228,7 @@ void output::printr3_d(std::ofstream &ofs, const std::string &s,const ModuleBase return; }//end printr3_d -void output::printr4_d(std::ofstream &ofs, const std::string &s,const ModuleBase::realArray &u) const +void output::printr4_d(std::ofstream &ofs, const std::string &s,const ModuleBase::realArray &u) { const int b1 = u.getBound1(); const int b2 = u.getBound2(); @@ -252,7 +252,7 @@ void output::printr4_d(std::ofstream &ofs, const std::string &s,const ModuleBase } }//end print4_d -void output::printM3(std::ofstream &ofs,const std::string &description, const ModuleBase::Matrix3 &m)const +void output::printM3(std::ofstream &ofs,const std::string &description, const ModuleBase::Matrix3 &m) { ofs << " " << description << std::endl; ofs << std::setiosflags(std::ios::showpos); @@ -263,7 +263,7 @@ void output::printM3(std::ofstream &ofs,const std::string &description, const Mo return; } -void output::printM3(const std::string &description, const ModuleBase::Matrix3 &m)const +void output::printM3(const std::string &description, const ModuleBase::Matrix3 &m) { std::cout << "\n " << description << std::endl; std::cout << std::setw(20) << m.e11 << std::setw(20) << m.e12 << std::setw(20) << m.e13 << "\n" diff --git a/source/src_io/output.h b/source/src_io/output.h index 752931c9052..3a4663c83d6 100644 --- a/source/src_io/output.h +++ b/source/src_io/output.h @@ -15,36 +15,36 @@ class output //============================ // Print realArray (3D or 4D) //============================ - void printr3_d(std::ofstream &ofs,const std::string &s,const ModuleBase::realArray &u) const; - void printr4_d(std::ofstream &ofs,const std::string &s,const ModuleBase::realArray &u) const; + static void printr3_d(std::ofstream &ofs,const std::string &s,const ModuleBase::realArray &u); + static void printr4_d(std::ofstream &ofs,const std::string &s,const ModuleBase::realArray &u); //=========================== // print matrix3 //=========================== - void printM3(std::ofstream &ofs,const std::string& description, const ModuleBase::Matrix3 &m)const; - void printM3(const std::string &description, const ModuleBase::Matrix3 &m)const; + static void printM3(std::ofstream &ofs,const std::string& description, const ModuleBase::Matrix3 &m); + static void printM3(const std::string &description, const ModuleBase::Matrix3 &m); //=============================== // print matrix //=============================== - void printrm(std::ofstream &ofs,const std::string &s, const ModuleBase::matrix &m, const double &limit = 1.0e-15) const; - void printrm(const std::string &s, const ModuleBase::matrix &m, const double &limit = 1.0e-15) const; + static void printrm(std::ofstream &ofs,const std::string &s, const ModuleBase::matrix &m, const double &limit = 1.0e-15); + static void printrm(const std::string &s, const ModuleBase::matrix &m, const double &limit = 1.0e-15); //=============================== // print ModuleBase::ComplexMatrix //=============================== - void printcm(std::ofstream &ofs,const std::string &s, const ModuleBase::ComplexMatrix &m) const; + static void printcm(std::ofstream &ofs,const std::string &s, const ModuleBase::ComplexMatrix &m); - void printcm(const std::string &s, const ModuleBase::ComplexMatrix &m) const; + static void printcm(const std::string &s, const ModuleBase::ComplexMatrix &m); - void printcm_real(const std::string &s, const ModuleBase::ComplexMatrix &m,const double &limit = 1.0e-15) const; + static void printcm_real(const std::string &s, const ModuleBase::ComplexMatrix &m,const double &limit = 1.0e-15); - void printcm_real_limit_hermit(const std::string &s, const ModuleBase::ComplexMatrix &m,const double &limit) const; + static void printcm_real_limit_hermit(const std::string &s, const ModuleBase::ComplexMatrix &m,const double &limit); - void printcm_imag(const std::string &s, const ModuleBase::ComplexMatrix &m,const double &limit = 1.0e-15) const; - void printcm_norm(const std::string &s, const ModuleBase::ComplexMatrix &m, const double &limit)const; - void printcm_norm(std::ofstream &ofs, const std::string &s, const ModuleBase::ComplexMatrix &m, const double &limit)const; + static void printcm_imag(const std::string &s, const ModuleBase::ComplexMatrix &m,const double &limit = 1.0e-15); + static void printcm_norm(const std::string &s, const ModuleBase::ComplexMatrix &m, const double &limit); + static void printcm_norm(std::ofstream &ofs, const std::string &s, const ModuleBase::ComplexMatrix &m, const double &limit); //*************** @@ -53,7 +53,7 @@ class output public: template - void printr1_d(std::ofstream &ofs, const std::string &s,T *u, int n1) const + static void printr1_d(std::ofstream &ofs, const std::string &s,T *u, int n1) { ofs<<"\n\n "< - void printV3(const ModuleBase::Vector3 v)const + static void printV3(const ModuleBase::Vector3 v) { std::cout << " "; std::cout << std::setw(18) << v.x << std::setw(18) << v.y << std::setw(18) << v.z << std::endl; } template - void printv31_d(std::ofstream &ofs, const std::string &s, ModuleBase::Vector3 *u, int n1) const + static void printv31_d(std::ofstream &ofs, const std::string &s, ModuleBase::Vector3 *u, int n1) { ofs << " " << s << " Dimension = " << n1 << std::endl; if (n1 <= 0)return; @@ -117,7 +117,7 @@ class output } template - void printv31_d(const std::string &s, ModuleBase::Vector3 *u, int n1) const + static void printv31_d(const std::string &s, ModuleBase::Vector3 *u, int n1) { std::cout << "\n " << s << " dimension = " << n1; if (n1 <= 0)return; diff --git a/source/src_io/print_info.cpp b/source/src_io/print_info.cpp index 453ede338fa..da722bf9a0e 100644 --- a/source/src_io/print_info.cpp +++ b/source/src_io/print_info.cpp @@ -40,7 +40,6 @@ void Print_Info::setup_parameters(UnitCell_pseudo &ucell, K_Vectors &kv, xcfunc if(INPUT.mdp.mdtype ==1 || INPUT.mdp.mdtype==2) { std::cout << " ENSEMBLE : " << "NVT" << std::endl; - std::cout << " Qmass for NVT(a.u.) : " << INPUT.mdp.Qmass/ModuleBase::AU_to_MASS << std::endl; } else if(INPUT.mdp.mdtype==0) { diff --git a/source/src_io/write_HS.cpp b/source/src_io/write_HS.cpp index f97846d3466..73950357153 100644 --- a/source/src_io/write_HS.cpp +++ b/source/src_io/write_HS.cpp @@ -46,7 +46,7 @@ void HS_Matrix::save_HS_ccf(const int &iter, const int &Hnnz, const int *colptr_ } else { - // mohan update 2021-02-10 + // mohan update 2021-02-10 ssh << GlobalV::global_out_dir << "H" << ELEC_scf::iter << "_" << iter+1 << ".ccf"; sss << GlobalV::global_out_dir << "S" << ELEC_scf::iter << "_" << iter+1 << ".ccf"; } @@ -861,94 +861,138 @@ void HS_Matrix::save_HSR_tr(const int current_spin) return; } -void HS_Matrix::save_HSR_sparse(const int ¤t_spin, const double &sparse_threshold, const bool &binary) +void HS_Matrix::save_HSR_sparse( + const double &sparse_threshold, + const bool &binary, + const std::string &SR_filename, + const std::string &HR_filename_up, + const std::string &HR_filename_down = "" +) { ModuleBase::TITLE("HS_Matrix","save_HSR_sparse"); ModuleBase::timer::tick("HS_Matrix","save_HSR_sparse"); + auto &all_R_coor_ptr = GlobalC::LM.all_R_coor; auto &HR_sparse_ptr = GlobalC::LM.HR_sparse; - auto &HR_soc_sparse_ptr = GlobalC::LM.HR_soc_sparse; auto &SR_sparse_ptr = GlobalC::LM.SR_sparse; + auto &HR_soc_sparse_ptr = GlobalC::LM.HR_soc_sparse; auto &SR_soc_sparse_ptr = GlobalC::LM.SR_soc_sparse; - int R_x = GlobalC::GridD.getCellX(); - int R_y = GlobalC::GridD.getCellY(); - int R_z = GlobalC::GridD.getCellZ(); + int total_R_num = all_R_coor_ptr.size(); + int output_R_number = 0; + int *H_nonzero_num[2] = {nullptr, nullptr}; + int *S_nonzero_num = nullptr; - double R_minX = GlobalC::GridD.getD_minX(); - double R_minY = GlobalC::GridD.getD_minY(); - double R_minZ = GlobalC::GridD.getD_minZ(); + S_nonzero_num = new int[total_R_num]; + ModuleBase::GlobalFunc::ZEROS(S_nonzero_num, total_R_num); - int total_R_number = R_x * R_y * R_z; - int output_R_number = 0; - int *H_nonzero_number = new int[total_R_number]; - int *S_nonzero_number = new int[total_R_number]; - int count_n = 0; - for (int ix = 0; ix < R_x; ++ix) + int spin_loop = 1; + if (GlobalV::NSPIN == 2) + { + spin_loop = 2; + } + + for (int ispin = 0; ispin < spin_loop; ++ispin) { - for (int iy = 0; iy < R_y; ++iy) + H_nonzero_num[ispin] = new int[total_R_num]; + ModuleBase::GlobalFunc::ZEROS(H_nonzero_num[ispin], total_R_num); + } + + int count = 0; + for (auto &R_coor : all_R_coor_ptr) + { + if (GlobalV::NSPIN != 4) { - for (int iz = 0; iz < R_z; ++iz) + for (int ispin = 0; ispin < spin_loop; ++ispin) { - H_nonzero_number[count_n] = 0; - S_nonzero_number[count_n] = 0; - if (GlobalV::NSPIN != 4) + auto iter = HR_sparse_ptr[ispin].find(R_coor); + if (iter != HR_sparse_ptr[ispin].end()) { - for (auto &iter : HR_sparse_ptr[ix][iy][iz]) - { - H_nonzero_number[count_n] += iter.second.size(); - } - for (auto &iter : SR_sparse_ptr[ix][iy][iz]) + for (auto &row_loop : iter->second) { - S_nonzero_number[count_n] += iter.second.size(); + H_nonzero_num[ispin][count] += row_loop.second.size(); } } - else + } + + auto iter = SR_sparse_ptr.find(R_coor); + if (iter != SR_sparse_ptr.end()) + { + for (auto &row_loop : iter->second) { - for (auto &iter : HR_soc_sparse_ptr[ix][iy][iz]) - { - H_nonzero_number[count_n] += iter.second.size(); - } - for (auto &iter : SR_soc_sparse_ptr[ix][iy][iz]) - { - S_nonzero_number[count_n] += iter.second.size(); - } + S_nonzero_num[count] += row_loop.second.size(); } + } + } + else + { + auto iter = HR_soc_sparse_ptr.find(R_coor); + if (iter != HR_soc_sparse_ptr.end()) + { + for (auto &row_loop : iter->second) + { + H_nonzero_num[0][count] += row_loop.second.size(); + } + } - count_n++; + iter = SR_soc_sparse_ptr.find(R_coor); + if (iter != SR_soc_sparse_ptr.end()) + { + for (auto &row_loop : iter->second) + { + S_nonzero_num[count] += row_loop.second.size(); + } } } + + count++; } - Parallel_Reduce::reduce_int_all(H_nonzero_number, total_R_number); - Parallel_Reduce::reduce_int_all(S_nonzero_number, total_R_number); + Parallel_Reduce::reduce_int_all(S_nonzero_num, total_R_num); + for (int ispin = 0; ispin < spin_loop; ++ispin) + { + Parallel_Reduce::reduce_int_all(H_nonzero_num[ispin], total_R_num); + } - for (int index = 0; index < total_R_number; ++index) + if (GlobalV::NSPIN == 2) { - if (H_nonzero_number[index] == 0 && S_nonzero_number[index] == 0) + for (int index = 0; index < total_R_num; ++index) { - // do nothing - } - else + if (H_nonzero_num[0][index] != 0 || H_nonzero_num[1][index] != 0 || S_nonzero_num[index] != 0) + { + output_R_number++; + } + } + } + else + { + for (int index = 0; index < total_R_num; ++index) { - output_R_number++; + if (H_nonzero_num[0][index] != 0 || S_nonzero_num[index] != 0) + { + output_R_number++; + } } } - std::stringstream ssh; + std::stringstream ssh[2]; std::stringstream sss; - ssh << GlobalV::global_out_dir << "data-HR-sparse_SPIN" << current_spin << ".csr"; - sss << GlobalV::global_out_dir << "data-SR-sparse_SPIN" << current_spin << ".csr"; - std::ofstream g1; + ssh[0] << GlobalV::global_out_dir << HR_filename_up; + ssh[1] << GlobalV::global_out_dir << HR_filename_down; + sss << GlobalV::global_out_dir << SR_filename; + std::ofstream g1[2]; std::ofstream g2; if(GlobalV::DRANK==0) { if (binary) { - g1.open(ssh.str().c_str(), ios::binary); - g1.write(reinterpret_cast(&GlobalV::NLOCAL), sizeof(int)); - g1.write(reinterpret_cast(&output_R_number), sizeof(int)); + for (int ispin = 0; ispin < spin_loop; ++ispin) + { + g1[ispin].open(ssh[ispin].str().c_str(), ios::binary); + g1[ispin].write(reinterpret_cast(&GlobalV::NLOCAL), sizeof(int)); + g1[ispin].write(reinterpret_cast(&output_R_number), sizeof(int)); + } g2.open(sss.str().c_str(), ios::binary); g2.write(reinterpret_cast(&GlobalV::NLOCAL), sizeof(int)); @@ -956,9 +1000,12 @@ void HS_Matrix::save_HSR_sparse(const int ¤t_spin, const double &sparse_th } else { - g1.open(ssh.str().c_str()); - g1 << "Matrix Dimension of H(R): " << GlobalV::NLOCAL <(&dRx), sizeof(int)); + g1[ispin].write(reinterpret_cast(&dRy), sizeof(int)); + g1[ispin].write(reinterpret_cast(&dRz), sizeof(int)); + g1[ispin].write(reinterpret_cast(&H_nonzero_num[ispin][count]), sizeof(int)); } - if (GlobalV::DRANK == 0) + g2.write(reinterpret_cast(&dRx), sizeof(int)); + g2.write(reinterpret_cast(&dRy), sizeof(int)); + g2.write(reinterpret_cast(&dRz), sizeof(int)); + g2.write(reinterpret_cast(&S_nonzero_num[count]), sizeof(int)); + } + else + { + for (int ispin = 0; ispin < spin_loop; ++ispin) { - if (binary) - { - g1.write(reinterpret_cast(&dRx), sizeof(int)); - g1.write(reinterpret_cast(&dRy), sizeof(int)); - g1.write(reinterpret_cast(&dRz), sizeof(int)); - g1.write(reinterpret_cast(&H_nonzero_number[count_n]), sizeof(int)); - - g2.write(reinterpret_cast(&dRx), sizeof(int)); - g2.write(reinterpret_cast(&dRy), sizeof(int)); - g2.write(reinterpret_cast(&dRz), sizeof(int)); - g2.write(reinterpret_cast(&S_nonzero_number[count_n]), sizeof(int)); - } - else - { - g1 << dRx << " " << dRy << " " << dRz << " " << H_nonzero_number[count_n] << std::endl; - g2 << dRx << " " << dRy << " " << dRz << " " << S_nonzero_number[count_n] << std::endl; - } + g1[ispin] << dRx << " " << dRy << " " << dRz << " " << H_nonzero_num[ispin][count] << std::endl; } + g2 << dRx << " " << dRy << " " << dRz << " " << S_nonzero_num[count] << std::endl; + } + } - if (H_nonzero_number[count_n] == 0) + for (int ispin = 0; ispin < spin_loop; ++ispin) + { + if (H_nonzero_num[ispin][count] == 0) + { + // if (GlobalV::DRANK == 0) + // { + // if (!binary) + // { + // g1[ispin] << std::endl; + // g1[ispin] << std::endl; + // for (int index = 0; index < GlobalV::NLOCAL+1; ++index) + // { + // g1[ispin] << 0 << " "; + // } + // g1[ispin] << std::endl; + // } + // } + } + else + { + if (GlobalV::NSPIN != 4) { - // if (GlobalV::DRANK == 0) - // { - // if (!binary) - // { - // g1 << std::endl; - // g1 << std::endl; - // for (int index = 0; index < GlobalV::NLOCAL+1; ++index) - // { - // g1 << 0 << " "; - // } - // g1 << std::endl; - // } - // } + output_single_R(g1[ispin], HR_sparse_ptr[ispin][R_coor], sparse_threshold, binary); } else { - if (GlobalV::NSPIN != 4) - { - output_single_R(g1, HR_sparse_ptr[ix][iy][iz], sparse_threshold, binary); - } - else - { - output_soc_single_R(g1, HR_soc_sparse_ptr[ix][iy][iz], sparse_threshold, binary); - } + output_soc_single_R(g1[ispin], HR_soc_sparse_ptr[R_coor], sparse_threshold, binary); } + } + } - if (S_nonzero_number[count_n] == 0) + if (S_nonzero_num[count] == 0) + { + // if (!binary) + // { + // if (GlobalV::DRANK == 0) + // { + // g2 << std::endl; + // g2 << std::endl; + // for (int index = 0; index < GlobalV::NLOCAL+1; ++index) + // { + // g2 << 0 << " "; + // } + // g2 << std::endl; + // } + // } + } + else + { + if (GlobalV::NSPIN != 4) + { + output_single_R(g2, SR_sparse_ptr[R_coor], sparse_threshold, binary); + } + else + { + output_soc_single_R(g2, SR_soc_sparse_ptr[R_coor], sparse_threshold, binary); + } + } + + count++; + + } + + if(GlobalV::DRANK==0) + { + for (int ispin = 0; ispin < spin_loop; ++ispin) g1[ispin].close(); + g2.close(); + } + + for (int ispin = 0; ispin < spin_loop; ++ispin) + { + delete[] H_nonzero_num[ispin]; + H_nonzero_num[ispin] = nullptr; + } + delete[] S_nonzero_num; + S_nonzero_num = nullptr; + + ModuleBase::timer::tick("HS_Matrix","save_HSR_sparse"); + return; +} + +void HS_Matrix::save_SR_sparse( + const double &sparse_threshold, + const bool &binary, + const std::string &SR_filename +) +{ + ModuleBase::TITLE("HS_Matrix","save_SR_sparse"); + ModuleBase::timer::tick("HS_Matrix","save_SR_sparse"); + + auto &all_R_coor_ptr = GlobalC::LM.all_R_coor; + auto &SR_sparse_ptr = GlobalC::LM.SR_sparse; + auto &SR_soc_sparse_ptr = GlobalC::LM.SR_soc_sparse; + + int total_R_num = all_R_coor_ptr.size(); + int output_R_number = 0; + int *S_nonzero_num = nullptr; + + S_nonzero_num = new int[total_R_num]; + ModuleBase::GlobalFunc::ZEROS(S_nonzero_num, total_R_num); + + int count = 0; + for (auto &R_coor : all_R_coor_ptr) + { + if (GlobalV::NSPIN != 4) + { + auto iter = SR_sparse_ptr.find(R_coor); + if (iter != SR_sparse_ptr.end()) + { + for (auto &row_loop : iter->second) { - // if (!binary) - // { - // if (GlobalV::DRANK == 0) - // { - // g2 << std::endl; - // g2 << std::endl; - // for (int index = 0; index < GlobalV::NLOCAL+1; ++index) - // { - // g2 << 0 << " "; - // } - // g2 << std::endl; - // } - // } + S_nonzero_num[count] += row_loop.second.size(); } - else + } + } + else + { + auto iter = SR_soc_sparse_ptr.find(R_coor); + if (iter != SR_soc_sparse_ptr.end()) + { + for (auto &row_loop : iter->second) { - if (GlobalV::NSPIN != 4) - { - output_single_R(g2, SR_sparse_ptr[ix][iy][iz], sparse_threshold, binary); - } - else - { - output_soc_single_R(g2, SR_soc_sparse_ptr[ix][iy][iz], sparse_threshold, binary); - } + S_nonzero_num[count] += row_loop.second.size(); } + } + } - count_n++; + count++; + } + Parallel_Reduce::reduce_int_all(S_nonzero_num, total_R_num); + + for (int index = 0; index < total_R_num; ++index) + { + if (S_nonzero_num[index] != 0) + { + output_R_number++; + } + } + + std::stringstream sss; + sss << SR_filename; + std::ofstream g2; + + if(GlobalV::DRANK==0) + { + if (binary) + { + g2.open(sss.str().c_str(), ios::binary); + g2.write(reinterpret_cast(&GlobalV::NLOCAL), sizeof(int)); + g2.write(reinterpret_cast(&output_R_number), sizeof(int)); + } + else + { + g2.open(sss.str().c_str()); + g2 << "Matrix Dimension of S(R): " << GlobalV::NLOCAL <(&dRx), sizeof(int)); + g2.write(reinterpret_cast(&dRy), sizeof(int)); + g2.write(reinterpret_cast(&dRz), sizeof(int)); + g2.write(reinterpret_cast(&S_nonzero_num[count]), sizeof(int)); + } + else + { + g2 << dRx << " " << dRy << " " << dRz << " " << S_nonzero_num[count] << std::endl; } } + + if (GlobalV::NSPIN != 4) + { + output_single_R(g2, SR_sparse_ptr[R_coor], sparse_threshold, binary); + } + else + { + output_soc_single_R(g2, SR_soc_sparse_ptr[R_coor], sparse_threshold, binary); + } + + count++; + } if(GlobalV::DRANK==0) { - g1.close(); g2.close(); } - delete[] H_nonzero_number; - delete[] S_nonzero_number; - H_nonzero_number = nullptr; - S_nonzero_number = nullptr; + delete[] S_nonzero_num; + S_nonzero_num = nullptr; - ModuleBase::timer::tick("HS_Matrix","save_HSR_sparse"); + ModuleBase::timer::tick("HS_Matrix","save_SR_sparse"); return; } @@ -1105,9 +1301,10 @@ void HS_Matrix::output_single_R(std::ofstream &ofs, const std::map= 0) @@ -1129,7 +1326,7 @@ void HS_Matrix::output_single_R(std::ofstream &ofs, const std::map sparse_threshold) + if (std::abs(line[col]) > sparse_threshold) { if (binary) { @@ -1151,11 +1348,14 @@ void HS_Matrix::output_single_R(std::ofstream &ofs, const std::map[GlobalV::NLOCAL]; for(int row = 0; row < GlobalV::NLOCAL; ++row) { - line = new std::complex[GlobalV::NLOCAL]; + // line = new std::complex[GlobalV::NLOCAL]; ModuleBase::GlobalFunc::ZEROS(line, GlobalV::NLOCAL); if(GlobalC::ParaO.trace_loc_row[row] >= 0) @@ -1238,7 +1439,7 @@ void HS_Matrix::output_soc_single_R(std::ofstream &ofs, const std::map sparse_threshold) + if (std::abs(line[col]) > sparse_threshold) { if (binary) { @@ -1261,11 +1462,14 @@ void HS_Matrix::output_soc_single_R(std::ofstream &ofs, const std::map *H, const std::complex *S, bool bit); - - void save_HSR_tr(const int current_spin); //LiuXh add 2019-07-15 - - // jingan add 2021-6-4 - void save_HSR_sparse(const int ¤t_spin, const double &sparse_threshold, const bool &binary); - void output_single_R(std::ofstream &ofs, const std::map> &XR, const double &sparse_threshold, const bool &binary); - void output_soc_single_R(std::ofstream &ofs, const std::map>> &XR, const double &sparse_threshold, const bool &binary); + void saving_HS(const double *Hloc, const double* Sloc, bool bit, const int &out_hs); + + void save_HS(const double *H, const double *S, bool bit); + + void save_HS_complex(const std::complex *H, const std::complex *S, bool bit); + + void save_HSR_tr(const int current_spin); //LiuXh add 2019-07-15 + + // jingan add 2021-6-4, modify 2021-12-2 + void save_HSR_sparse( + const double &sparse_threshold, + const bool &binary, + const std::string &SR_filename, + const std::string &HR_filename_up, + const std::string &HR_filename_down + ); + void save_SR_sparse( + const double &sparse_threshold, + const bool &binary, + const std::string &SR_filename + ); + void output_single_R(std::ofstream &ofs, const std::map> &XR, const double &sparse_threshold, const bool &binary); + void output_soc_single_R(std::ofstream &ofs, const std::map>> &XR, const double &sparse_threshold, const bool &binary); // mohan comment out 2021-02-10 -// void save_HS_ccf(const int &iter, const int &Hnnz, const int *colptr_H, const int *rowind_H, -// const double *nzval_H, const double *nzval_S, bool bit); +// void save_HS_ccf(const int &iter, const int &Hnnz, const int *colptr_H, const int *rowind_H, +// const double *nzval_H, const double *nzval_S, bool bit); - void saving_HS_complex(std::complex *Hloc, std::complex* Sloc, bool bit, const int &out_hs); //LiuXh, 2017-03-21 + void saving_HS_complex(std::complex *Hloc, std::complex* Sloc, bool bit, const int &out_hs); //LiuXh, 2017-03-21 - void save_HS_complex(std::complex *H, std::complex *S, bool bit); //LiuXh, 2017-03-21 + void save_HS_complex(std::complex *H, std::complex *S, bool bit); //LiuXh, 2017-03-21 } #endif diff --git a/source/src_io/write_HS_R.cpp b/source/src_io/write_HS_R.cpp index b4edf71e0fa..086c2165027 100644 --- a/source/src_io/write_HS_R.cpp +++ b/source/src_io/write_HS_R.cpp @@ -3,23 +3,27 @@ #include "../src_pw/global.h" #include "write_HS.h" - -void LOOP_ions::output_HS_R(void) +// if 'binary=true', output binary file. +// The 'sparse_threshold' is the accuracy of the sparse matrix. +// If the absolute value of the matrix element is less than or equal to the 'sparse_threshold', it will be ignored. +void LOOP_ions::output_HS_R( + const std::string &SR_filename, + const std::string &HR_filename_up, + const std::string HR_filename_down, + const bool &binary, + const double &sparse_threshold +) { ModuleBase::TITLE("LOOP_ions","output_HS_R"); ModuleBase::timer::tick("LOOP_ions","output_HS_R"); - - // add by jingan for out r_R matrix 2019.8.14 - if(INPUT.out_r_matrix) - { - cal_r_overlap_R r_matrix; - r_matrix.init(); - r_matrix.out_r_overlap_R(GlobalV::NSPIN); - } - - // Parameters for HR and SR output - double sparse_threshold = 1e-10; - bool binary = false; // output binary file + + // add by jingan for out r_R matrix 2019.8.14 + if(INPUT.out_r_matrix) + { + cal_r_overlap_R r_matrix; + r_matrix.init(); + r_matrix.out_r_overlap_R(GlobalV::NSPIN); + } if(GlobalV::NSPIN==1||GlobalV::NSPIN==4) { @@ -28,10 +32,8 @@ void LOOP_ions::output_HS_R(void) // GlobalC::UHM.GK.distribute_pvpR_tr(); // HS_Matrix::save_HSR_tr(0); - // jingan add 2021-6-4 + // jingan add 2021-6-4, modify 2021-12-2 GlobalC::UHM.calculate_HSR_sparse(0, sparse_threshold); - HS_Matrix::save_HSR_sparse(0, sparse_threshold, binary); - GlobalC::UHM.destroy_all_HSR_sparse(); } ///* else if(GlobalV::NSPIN==2) @@ -46,13 +48,13 @@ void LOOP_ions::output_HS_R(void) // { // GlobalC::pot.vr_eff1[ir] = GlobalC::pot.vr_eff( GlobalV::CURRENT_SPIN, ir); // } - + // if(!GlobalV::GAMMA_ONLY_LOCAL) // { // if(GlobalV::VL_IN_H) // { - // //GlobalC::UHM.GK.cal_vlocal_k(GlobalC::pot.vrs1,GridT); - // GlobalC::UHM.GK.cal_vlocal_k(GlobalC::pot.vr_eff1, GlobalC::GridT, GlobalV::CURRENT_SPIN); + // //GlobalC::UHM.GK.cal_vlocal_k(GlobalC::pot.vrs1,GridT); + // GlobalC::UHM.GK.cal_vlocal_k(GlobalC::pot.vr_eff1, GlobalC::GridT, GlobalV::CURRENT_SPIN); // } // } // GlobalC::UHM.GK.cal_vlocal_R(GlobalV::CURRENT_SPIN); @@ -75,22 +77,24 @@ void LOOP_ions::output_HS_R(void) { GlobalC::pot.vr_eff1[ir] = GlobalC::pot.vr_eff( GlobalV::CURRENT_SPIN, ir); } - + if(!GlobalV::GAMMA_ONLY_LOCAL) { if(GlobalV::VL_IN_H) { - //GlobalC::UHM.GK.cal_vlocal_k(GlobalC::pot.vrs1,GridT); - GlobalC::UHM.GK.cal_vlocal_k(GlobalC::pot.vr_eff1, GlobalC::GridT, GlobalV::CURRENT_SPIN); + //GlobalC::UHM.GK.cal_vlocal_k(GlobalC::pot.vrs1,GridT); + GlobalC::UHM.GK.cal_vlocal_k(GlobalC::pot.vr_eff1, GlobalC::GridT, GlobalV::CURRENT_SPIN); } } + GlobalC::UHM.calculate_HSR_sparse(GlobalV::CURRENT_SPIN, sparse_threshold); - HS_Matrix::save_HSR_sparse(GlobalV::CURRENT_SPIN, sparse_threshold, binary); - GlobalC::UHM.destroy_all_HSR_sparse(); } } } + HS_Matrix::save_HSR_sparse(sparse_threshold, binary, SR_filename, HR_filename_up, HR_filename_down); + GlobalC::UHM.destroy_all_HSR_sparse(); + if(!GlobalV::GAMMA_ONLY_LOCAL) //LiuXh 20181011 { GlobalC::UHM.GK.destroy_pvpR(); @@ -99,3 +103,17 @@ void LOOP_ions::output_HS_R(void) ModuleBase::timer::tick("LOOP_ions","output_HS_R"); return; } + + +void LOOP_ions::output_SR(const std::string &SR_filename, const bool &binary, const double &sparse_threshold) +{ + ModuleBase::TITLE("LOOP_ions","output_SR"); + ModuleBase::timer::tick("LOOP_ions","output_SR"); + + GlobalC::UHM.calculate_SR_sparse(sparse_threshold); + HS_Matrix::save_SR_sparse(sparse_threshold, binary, SR_filename); + GlobalC::UHM.destroy_all_HSR_sparse(); + + ModuleBase::timer::tick("LOOP_ions","output_SR"); + return; +} \ No newline at end of file diff --git a/source/src_io/write_input.cpp b/source/src_io/write_input.cpp index 74a548c132f..f824400049e 100644 --- a/source/src_io/write_input.cpp +++ b/source/src_io/write_input.cpp @@ -59,6 +59,7 @@ void Input::Print(const std::string &fn)const ModuleBase::GlobalFunc::OUTP(ofs,"out_charge",out_charge,">0 output charge density for selected electron steps"); ModuleBase::GlobalFunc::OUTP(ofs,"out_potential",out_potential,"output realspace potential"); ModuleBase::GlobalFunc::OUTP(ofs,"out_wf",out_wf,"output wave functions"); + ModuleBase::GlobalFunc::OUTP(ofs,"out_wf_r",out_wf_r,"output wave functions in realspace"); ModuleBase::GlobalFunc::OUTP(ofs,"out_dos",out_dos,"output energy and dos"); ModuleBase::GlobalFunc::OUTP(ofs,"out_band",out_band,"output energy and band structure"); ModuleBase::GlobalFunc::OUTP(ofs,"restart_save",restart_save,"print to disk every step for restart"); @@ -174,6 +175,13 @@ void Input::Print(const std::string &fn)const ModuleBase::GlobalFunc::OUTP(ofs,"rcut_lj",mdp.rcut_lj,"cutoff radius of LJ potential"); ModuleBase::GlobalFunc::OUTP(ofs,"epsilon_lj",mdp.epsilon_lj,"the value of epsilon for LJ potential"); ModuleBase::GlobalFunc::OUTP(ofs,"sigma_lj",mdp.sigma_lj,"the value of sigma for LJ potential"); + ModuleBase::GlobalFunc::OUTP(ofs,"direction",mdp.direction,"the direction of shock wave"); + ModuleBase::GlobalFunc::OUTP(ofs,"velocity",mdp.velocity,"the velocity of shock wave"); + ModuleBase::GlobalFunc::OUTP(ofs,"viscosity",mdp.viscosity,"artificial viscosity"); + ModuleBase::GlobalFunc::OUTP(ofs,"tscale",mdp.tscale,"reduction in initial temperature"); + ModuleBase::GlobalFunc::OUTP(ofs,"md_tfreq",mdp.tfreq,"oscillation frequency, used to determine Qmass of NHC"); + ModuleBase::GlobalFunc::OUTP(ofs,"md_damp",mdp.damp,"damping parameter (time units) used to add force in Langevin method"); + ofs << "\n#Parameters (11.Efield)" << std::endl; ModuleBase::GlobalFunc::OUTP(ofs,"efield",efield,"add electric field"); @@ -197,7 +205,6 @@ void Input::Print(const std::string &fn)const ModuleBase::GlobalFunc::OUTP(ofs,"test_stress", test_stress, "test the force"); ofs << "\n#Parameters (13.Other Methods)" << std::endl; - ModuleBase::GlobalFunc::OUTP(ofs,"mlwf_flag",mlwf_flag,"turn MLWF on or off"); ModuleBase::GlobalFunc::OUTP(ofs,"opt_epsilon2",opt_epsilon2,"calculate the dielectic function"); ModuleBase::GlobalFunc::OUTP(ofs,"opt_nbands",opt_nbands,"number of bands for optical calculation"); diff --git a/source/src_io/write_rho_cube.cpp b/source/src_io/write_rho_cube.cpp index 8d491e8bf77..ff7ebc375cf 100644 --- a/source/src_io/write_rho_cube.cpp +++ b/source/src_io/write_rho_cube.cpp @@ -110,6 +110,7 @@ void Charge::write_rho_cube( { start_z[ip] = start_z[ip-1]+num_z[ip-1]; } + delete[] num_z; // which_ip: found iz belongs to which ip. int *which_ip = new int[GlobalC::pw.ncz]; diff --git a/source/src_io/write_wfc_realspace.cpp b/source/src_io/write_wfc_realspace.cpp new file mode 100644 index 00000000000..2f8fe4b14b3 --- /dev/null +++ b/source/src_io/write_wfc_realspace.cpp @@ -0,0 +1,160 @@ +//====================== +// AUTHOR : Peize Lin +// DATE : 2021-11-21 +//====================== + +#include "write_wfc_realspace.h" +#include "src_pw/global.h" +#include "module_base/tool_title.h" +#include +#include +#include + +namespace Write_Wfc_Realspace +{ + // write ||wfc_r|| for all k-points and all bands + // Input: wfc_g[ik](ib,ig) + // loop order is for(z){for(y){for(x)}} + void write_wfc_realspace_1(const ModuleBase::ComplexMatrix*const wfc_g, const std::string &folder_name) + { + ModuleBase::TITLE("Write_Wfc_Realspace", "write_wfc_realspace_1"); + + const string outdir = GlobalV::global_out_dir + folder_name + "/"; + const std::string command0 = "test -d " + outdir + " || mkdir " + outdir; + if(GlobalV::MY_RANK==0) + system( command0.c_str() ); + +#ifdef __MPI + std::vector mpi_requests; +#endif + for(int ik=0; ik> wfc_r = cal_wfc_r(wfc_g[ik], ik, ib); + + std::vector wfc_r2(wfc_r.size()); + for(int ir=0; ir + // rank0 k0 k1 k2 k3 k4 k5 + // \ \ \ \ \ \ + // rank1 k0 k1 k2 k3 k4 k5 + // \ \ \ \ \ \ + // rank2 k0 k1 k2 k3 k4 k5 + + + + // Input: wfc_g(ib,ig) + // Output: wfc_r[ir] + std::vector> cal_wfc_r(const ModuleBase::ComplexMatrix &wfc_g, const int ik, const int ib) + { + ModuleBase::GlobalFunc::ZEROS(GlobalC::UFFT.porter, GlobalC::pw.nrxx); + std::vector> wfc_r(GlobalC::pw.nrxx); + for(int ig=0; ig &chg_r, const std::string &file_name, MPI_Request &mpi_request) +#else + void write_charge_realspace_1(const std::vector &chg_r, const std::string &file_name) +#endif + { + std::ofstream ofs; + +#ifdef __MPI + constexpr int mpi_tag=100; + if(GlobalV::RANK_IN_POOL==0) + { +#endif + ofs.open(file_name); + + ofs<<"calculated by ABACUS"< +#include +#include + +#ifdef __MPI +#include +#endif + +namespace Write_Wfc_Realspace +{ + // write ||wfc_r|| for all k-points and all bands + // Input: wfc_g[ik](ib,ig) + // loop order is for(z){for(y){for(x)}} + void write_wfc_realspace_1(const ModuleBase::ComplexMatrix*const wfc_g, const std::string &folder_name); + + // Input: wfc_g(ib,ig) + // Output: wfc_r[ir] + std::vector> cal_wfc_r(const ModuleBase::ComplexMatrix &wfc_g, const int ik, const int ib); + + // Input: chg_r[ir] +#ifdef __MPI + void write_charge_realspace_1(const std::vector &chg_r, const std::string &file_name, MPI_Request &mpi_request); +#else + void write_charge_realspace_1(const std::vector &chg_r, const std::string &file_name); +#endif +} + +#endif \ No newline at end of file diff --git a/source/src_ions/ions.cpp b/source/src_ions/ions.cpp index 94bdee02886..c3b5fd228cc 100644 --- a/source/src_ions/ions.cpp +++ b/source/src_ions/ions.cpp @@ -10,6 +10,7 @@ #include "../src_pw/pw_basis.h" #include "../src_io/print_info.h" #include "variable_cell.h" // mohan add 2021-02-01 +#include "src_io/write_wfc_realspace.h" void Ions::opt_ions_pw(void) { @@ -183,12 +184,6 @@ void Ions::opt_ions_pw(void) elec_sto.scf_stochastic(istep-1); eiter = elec_sto.iter; } - - - if(GlobalV::CALCULATION=="relax"|| GlobalV::CALCULATION=="md" || GlobalV::CALCULATION=="cell-relax") - { - CE.update_all_pos(GlobalC::ucell); - } if(GlobalC::pot.out_potential == 2) { @@ -247,6 +242,11 @@ void Ions::opt_ions_pw(void) std::cout << " ION DYNAMICS FINISHED :)" << std::endl; } + if(GlobalC::wf.out_wf_r == 1) // Peize Lin add 2021.11.21 + { + Write_Wfc_Realspace::write_wfc_realspace_1(GlobalC::wf.evc, "wfc_realspace"); + } + ModuleBase::timer::tick("Ions","opt_ions_pw"); return; } @@ -367,6 +367,8 @@ bool Ions::if_do_cellrelax() bool Ions::do_relax(const int& istep, int& jstep, const ModuleBase::matrix& ionic_force, const double& total_energy) { ModuleBase::TITLE("Ions","do_relax"); + CE.update_istep(jstep); + CE.update_all_pos(GlobalC::ucell); IMM.cal_movement(istep, jstep, ionic_force, total_energy); ++jstep; return IMM.get_converged(); @@ -386,6 +388,7 @@ void Ions::reset_after_relax(const int& istep) GlobalV::ofs_running << " Setup the extrapolated charge." << std::endl; // charge extrapolation if istep>0. CE.extrapolate_charge(); + CE.save_pos_next(GlobalC::ucell); GlobalV::ofs_running << " Setup the Vl+Vh+Vxc according to new structure factor and new charge." << std::endl; // calculate the new potential accordint to diff --git a/source/src_ions/ions_move_methods.cpp b/source/src_ions/ions_move_methods.cpp index fa47f59cdc4..41cbb1b09de 100644 --- a/source/src_ions/ions_move_methods.cpp +++ b/source/src_ions/ions_move_methods.cpp @@ -79,9 +79,9 @@ void Ions_Move_Methods::cal_movement(const int &istep, const int &force_step, co //GlobalC::ucell.print_stru_file(ss.str(),1); ss << "_D"; #ifdef __LCAO - GlobalC::ucell.print_stru_file(GlobalC::ORB,ss.str(),2); + GlobalC::ucell.print_stru_file(GlobalC::ORB,ss.str(), 2, 0); #else - GlobalC::ucell.print_stru_file(ss.str(),2); + GlobalC::ucell.print_stru_file(ss.str(), 2, 0); #endif return; diff --git a/source/src_ions/variable_cell.cpp b/source/src_ions/variable_cell.cpp index 75eb0920d15..e6c269e0a3f 100644 --- a/source/src_ions/variable_cell.cpp +++ b/source/src_ions/variable_cell.cpp @@ -9,12 +9,12 @@ void Variable_Cell::init_after_vc(void) { ModuleBase::TITLE("Variable_Cell","init_after_vc"); - GlobalC::ucell.setup_cell_after_vc(GlobalV::global_pseudo_dir, GlobalC::out, GlobalV::global_atom_card, GlobalV::ofs_running); + GlobalC::ucell.setup_cell_after_vc(GlobalV::ofs_running); ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SETUP UNITCELL"); if(ModuleSymmetry::Symmetry::symm_flag) { - GlobalC::symm.analy_sys(GlobalC::ucell, GlobalC::out, GlobalV::ofs_running); + GlobalC::symm.analy_sys(GlobalC::ucell, GlobalV::ofs_running); ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SYMMETRY"); } @@ -72,13 +72,13 @@ void Variable_Cell::final_calculation_after_vc(void) ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running," ------------------------------------------------------------------------------------"); // (5) Setup the unitcell. - GlobalC::ucell.setup_cell_after_vc(GlobalV::global_pseudo_dir, GlobalC::out, GlobalV::global_atom_card, GlobalV::ofs_running); + GlobalC::ucell.setup_cell_after_vc(GlobalV::ofs_running); ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SETUP UNITCELL"); // (6) symmetry analysize. if(ModuleSymmetry::Symmetry::symm_flag) { - GlobalC::symm.analy_sys(GlobalC::ucell, GlobalC::out, GlobalV::ofs_running); + GlobalC::symm.analy_sys(GlobalC::ucell, GlobalV::ofs_running); ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SYMMETRY"); } diff --git a/source/src_lcao/CMakeLists.txt b/source/src_lcao/CMakeLists.txt index 5fa461d278c..2d523498fcc 100644 --- a/source/src_lcao/CMakeLists.txt +++ b/source/src_lcao/CMakeLists.txt @@ -57,6 +57,7 @@ list(APPEND objects wavefunc_in_pw.cpp H_TDDFT_pw.cpp run_md_lcao.cpp + dmft.cpp ) if(ENABLE_DEEPKS) diff --git a/source/src_lcao/DM_gamma.cpp b/source/src_lcao/DM_gamma.cpp index f2e8755d354..7d910101de0 100644 --- a/source/src_lcao/DM_gamma.cpp +++ b/source/src_lcao/DM_gamma.cpp @@ -267,10 +267,7 @@ void Local_Orbital_Charge::allocate_gamma(const Grid_Technique >) setAlltoallvParameter(GlobalC::ParaO.comm_2D, GlobalC::ParaO.blacs_ctxt, GlobalC::ParaO.nb); // Peize Lin test 2019-01-16 - if (GlobalV::KS_SOLVER=="genelpa") //LiuXh add 2021-09-06, clear memory, _2d only used in genelpa solver - { - wfc_dm_2d.init(); - } + wfc_dm_2d.init(); if(GlobalC::wf.start_wfc=="file") { diff --git a/source/src_lcao/ELEC_cbands_k.cpp b/source/src_lcao/ELEC_cbands_k.cpp index 416092477bf..d5bd5f7e2e2 100644 --- a/source/src_lcao/ELEC_cbands_k.cpp +++ b/source/src_lcao/ELEC_cbands_k.cpp @@ -116,7 +116,7 @@ void ELEC_cbands_k::cal_bands(const int &istep, LCAO_Hamilt &uhm) { GlobalC::restart.load_disk("H", ik); GlobalC::restart.info_load.load_H_finish = true; - } + } if(GlobalC::restart.info_save.save_H) { GlobalC::restart.save_disk("H", ik); diff --git a/source/src_lcao/ELEC_scf.cpp b/source/src_lcao/ELEC_scf.cpp index f3d53dc8e3d..7af4bd1f939 100644 --- a/source/src_lcao/ELEC_scf.cpp +++ b/source/src_lcao/ELEC_scf.cpp @@ -81,16 +81,16 @@ void ELEC_scf::scf(const int &istep) { Print_Info::print_scf(istep, iter); - //time_t time_start, time_finish; - clock_t clock_start; - std::string ufile = "CHANGE"; Update_input UI; UI.init(ufile); if(INPUT.dft_plus_u) GlobalC::dftu.iter_dftu = iter; - //time_start= std::time(NULL); - clock_start = std::clock(); +#ifdef __MPI + auto clock_start = MPI_Wtime(); +#else + auto clock_start = std::chrono::system_clock::now(); +#endif conv_elec = false;//mohan add 2008-05-25 // mohan add 2010-07-16 @@ -454,7 +454,11 @@ void ELEC_scf::scf(const int &istep) } //time_finish=std::time(NULL); - double duration = (double)(clock() - clock_start) / CLOCKS_PER_SEC; +#ifdef __MPI + double duration = (double)(MPI_Wtime() - clock_start); +#else + double duration = (double)(std::chrono::system_clock::now() - clock_start) / CLOCKS_PER_SEC; +#endif //double duration_time = difftime(time_finish, time_start); //std::cout<<"Time_clock\t"<<"Time_time"<1.0e-8) - { - GlobalV::ofs_running << "vvv : " << iv << " " << is << " " << vvv[is][iv] << "\n"; - } dm2d[is][gstart+iv] = vvv[is][iv].real(); } //xiaohui add 2014-03-17, add "if(irr > 0)" @@ -1299,9 +1299,9 @@ void Force_LCAO_k::cal_fvl_dphi_k( // Grid integration here. //-------------------------------- // fvl_dphi can not be set to zero here if Vna is used - if(isstress&&isforce) + if(isstress||isforce) { - GlobalC::UHM.GK.svl_k_RealSpace(fvl_dphi,svl_dphi,GlobalC::pot.vr_eff1); + GlobalC::UHM.GK.svl_k_RealSpace(isforce, isstress, fvl_dphi,svl_dphi,GlobalC::pot.vr_eff1); } else if(isforce) { diff --git a/source/src_lcao/LCAO_descriptor.cpp b/source/src_lcao/LCAO_descriptor.cpp index de3c7dfdf4b..1228c136101 100644 --- a/source/src_lcao/LCAO_descriptor.cpp +++ b/source/src_lcao/LCAO_descriptor.cpp @@ -551,13 +551,13 @@ void LCAO_Descriptor::cal_projected_DM_k(const std::vector kphase = std::complex ( cos(arg), sin(arg) ); - tmp += dm[ik](iw2_local,iw1_local)*kphase; + tmp += dm[ik](iw1_local,iw2_local)*kphase; } if(tmp.imag()>1.0e-8) { @@ -1068,7 +1068,7 @@ void LCAO_Descriptor::cal_gdmx_k(const std::vector& d std::complex tmp = 0.0; for(int ik=0;ik kphase = std::complex ( cos(arg), sin(arg) ); tmp += dm[ik](iw2_local,iw1_local)*kphase; } diff --git a/source/src_lcao/LCAO_descriptor_dV.cpp b/source/src_lcao/LCAO_descriptor_dV.cpp index e04d499653b..64384157540 100644 --- a/source/src_lcao/LCAO_descriptor_dV.cpp +++ b/source/src_lcao/LCAO_descriptor_dV.cpp @@ -660,7 +660,7 @@ void LCAO_Descriptor::cal_f_delta_k(const std::vector std::complex tmp = 0.0; for(int ik=0;ik kphase = std::complex ( cos(arg), sin(arg) ); tmp += dm[ik](iw1_local, iw2_local) * kphase; } @@ -963,4 +963,4 @@ void LCAO_Descriptor::build_v_delta_alpha_new(const bool& calc_deri) } -#endif \ No newline at end of file +#endif diff --git a/source/src_lcao/LCAO_descriptor_io.cpp b/source/src_lcao/LCAO_descriptor_io.cpp index c66448cca3b..abe12060331 100644 --- a/source/src_lcao/LCAO_descriptor_io.cpp +++ b/source/src_lcao/LCAO_descriptor_io.cpp @@ -65,6 +65,7 @@ void LCAO_Descriptor::cal_gvx(const ModuleBase::matrix &dm) this->init_gdmx(); this->cal_gdmx(dm); //checked + //gdmr_vector : nat(derivative) * 3 * inl(projector) * nm * nm if(GlobalV::MY_RANK==0) { //make gdmx as tensor @@ -106,13 +107,17 @@ void LCAO_Descriptor::cal_gvx(const ModuleBase::matrix &dm) assert(this->gdmr_vector.size()==nlmax); //einsum for each inl: + //gdmr_vector : b:nat(derivative) * x:3 * a:inl(projector) * m:nm * n:nm + //gevdm_vector : a:inl * v:nm (descriptor) * m:nm (pdm, dim1) * n:nm (pdm, dim2) + //gvx_vector : b:nat(derivative) * x:3 * a:inl(projector) * m:nm(descriptor) std::vector gvx_vector; for (int nl = 0;nlbxav", {this->gdmr_vector[nl], this->gevdm_vector[nl]})); - }// + } // cat nv-> \sum_nl(nv) = \sum_nl(nm_nl)=des_per_atom + // concatenate index a(inl) and m(nm) this->gvx_tensor = torch::cat(gvx_vector, -1); assert(this->gvx_tensor.size(0) == GlobalC::ucell.nat); diff --git a/source/src_lcao/LCAO_hamilt.cpp b/source/src_lcao/LCAO_hamilt.cpp index b9297d70198..6d76a3ff1d9 100644 --- a/source/src_lcao/LCAO_hamilt.cpp +++ b/source/src_lcao/LCAO_hamilt.cpp @@ -15,10 +15,10 @@ LCAO_Hamilt::LCAO_Hamilt() LCAO_Hamilt::~LCAO_Hamilt() { - if(GlobalV::test_deconstructor) - { - std::cout << " ~LCAO_Hamilt()" << std::endl; - } + if(GlobalV::test_deconstructor) + { + std::cout << " ~LCAO_Hamilt()" << std::endl; + } } //-------------------------------------------- @@ -27,84 +27,84 @@ LCAO_Hamilt::~LCAO_Hamilt() //-------------------------------------------- void LCAO_Hamilt::set_lcao_matrices(void) { - ModuleBase::TITLE("LCAO_Hamilt","set_lcao_matrices"); - ModuleBase::timer::tick("LCAO_Hamilt","set_lcao_matrices"); + ModuleBase::TITLE("LCAO_Hamilt","set_lcao_matrices"); + ModuleBase::timer::tick("LCAO_Hamilt","set_lcao_matrices"); - if(GlobalV::GAMMA_ONLY_LOCAL) - { - // mohan add 2012-03-29 - // calculate the grid integration of 'Vl' matrix for gamma algorithms. - this->GG.prepare(GlobalC::ucell.latvec, GlobalC::ucell.lat0); - - // calulate the 'S', 'T' and 'Vnl' matrix for gamma algorithms. - this->calculate_STNR_gamma(); + if(GlobalV::GAMMA_ONLY_LOCAL) + { + // mohan add 2012-03-29 + // calculate the grid integration of 'Vl' matrix for gamma algorithms. + this->GG.prepare(GlobalC::ucell.latvec, GlobalC::ucell.lat0); + + // calulate the 'S', 'T' and 'Vnl' matrix for gamma algorithms. + this->calculate_STNR_gamma(); - } - else // multiple k-points - { - // calculate the 'S', 'T' and 'Vnl' matrix for k-points algorithms. - this->calculate_STNR_k(); + } + else // multiple k-points + { + // calculate the 'S', 'T' and 'Vnl' matrix for k-points algorithms. + this->calculate_STNR_k(); - // calculate the grid integration of 'Vl' matrix for l-points algorithms. - this->GK.init(GlobalC::pw.nbx, GlobalC::pw.nby, GlobalC::pw.nbzp, GlobalC::pw.nbzp_start, GlobalC::pw.ncxyz); + // calculate the grid integration of 'Vl' matrix for l-points algorithms. + this->GK.init(GlobalC::pw.nbx, GlobalC::pw.nby, GlobalC::pw.nbzp, GlobalC::pw.nbzp_start, GlobalC::pw.ncxyz); - } + } - // initial the overlap matrix is done. + // initial the overlap matrix is done. this->init_s = true; - //std::cout << " init_s=" << init_s << std::endl; //delete 2015-09-06, xiaohui + //std::cout << " init_s=" << init_s << std::endl; //delete 2015-09-06, xiaohui // ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"init_s",init_s); - ModuleBase::timer::tick("LCAO_Hamilt","set_lcao_matrices"); - return; + ModuleBase::timer::tick("LCAO_Hamilt","set_lcao_matrices"); + return; } void LCAO_Hamilt::calculate_Hgamma( const int &ik ) // Peize Lin add ik 2016-12-03 { - ModuleBase::TITLE("LCAO_Hamilt","calculate_Hgamma"); - ModuleBase::timer::tick("LCAO_Hamilt","cal_Hgamma"); + ModuleBase::TITLE("LCAO_Hamilt","calculate_Hgamma"); + ModuleBase::timer::tick("LCAO_Hamilt","cal_Hgamma"); - // Set the matrix 'H' to zero. - GlobalC::LM.zeros_HSgamma('H'); // 3 stands for Hloc. + // Set the matrix 'H' to zero. + GlobalC::LM.zeros_HSgamma('H'); // 3 stands for Hloc. - bool local_pw = false; + bool local_pw = false; - if(local_pw) - { - std::cout << "\n Call build_H in plane wave basis!" << std::endl; - // Use plane wave basis to calculate 'Vl' matrix. - Build_ST_pw bsp; - // 0 stands for, 0 stands for k point. - bsp.set_local(0); - } - else - { - time_t time_vlocal_start = time(NULL); - - // calculate the 'Vl' matrix using gamma-algorithms. - if(GlobalV::VL_IN_H) - { - this->GG.cal_vlocal(GlobalC::pot.vr_eff1); - - // Peize Lin add 2016-12-03 - if( 5==GlobalC::xcf.iexch_now && 0==GlobalC::xcf.igcx_now ) // HF - { - GlobalC::exx_lcao.add_Hexx(ik,1); - } - else if( 6==GlobalC::xcf.iexch_now && 8==GlobalC::xcf.igcx_now ) // PBE0 - { - GlobalC::exx_lcao.add_Hexx(ik,GlobalC::exx_global.info.hybrid_alpha); - } - else if( 9==GlobalC::xcf.iexch_now && 12==GlobalC::xcf.igcx_now ) // HSE - { - GlobalC::exx_lcao.add_Hexx(ik,GlobalC::exx_global.info.hybrid_alpha); - } - } - - time_t time_vlocal_end = time(NULL); - ModuleBase::GlobalFunc::OUT_TIME("vlocal integration",time_vlocal_start,time_vlocal_end); - } - + if(local_pw) + { + std::cout << "\n Call build_H in plane wave basis!" << std::endl; + // Use plane wave basis to calculate 'Vl' matrix. + Build_ST_pw bsp; + // 0 stands for, 0 stands for k point. + bsp.set_local(0); + } + else + { + time_t time_vlocal_start = time(NULL); + + // calculate the 'Vl' matrix using gamma-algorithms. + if(GlobalV::VL_IN_H) + { + this->GG.cal_vlocal(GlobalC::pot.vr_eff1); + + // Peize Lin add 2016-12-03 + if( 5==GlobalC::xcf.iexch_now && 0==GlobalC::xcf.igcx_now ) // HF + { + GlobalC::exx_lcao.add_Hexx(ik,1); + } + else if( 6==GlobalC::xcf.iexch_now && 8==GlobalC::xcf.igcx_now ) // PBE0 + { + GlobalC::exx_lcao.add_Hexx(ik,GlobalC::exx_global.info.hybrid_alpha); + } + else if( 9==GlobalC::xcf.iexch_now && 12==GlobalC::xcf.igcx_now ) // HSE + { + GlobalC::exx_lcao.add_Hexx(ik,GlobalC::exx_global.info.hybrid_alpha); + } + } + + time_t time_vlocal_end = time(NULL); + ModuleBase::GlobalFunc::OUT_TIME("vlocal integration",time_vlocal_start,time_vlocal_end); + } + #ifdef __DEEPKS //caoyu add 2021-07-26 for DeePKS if (GlobalV::deepks_scf) @@ -126,70 +126,70 @@ void LCAO_Hamilt::calculate_Hgamma( const int &ik ) // Peize Lin add ik 2016- GlobalC::LM.print_HSgamma('H'); // ModuleBase::WARNING_QUIT("LCAO_Hamilt::calculate_Hgamma","print the H,S matrix"); // ModuleBase::QUIT(); - } + } - ModuleBase::timer::tick("LCAO_Hamilt","cal_Hgamma"); - return; + ModuleBase::timer::tick("LCAO_Hamilt","cal_Hgamma"); + return; } void LCAO_Hamilt::calculate_STNR_gamma(void) { - ModuleBase::TITLE("LCAO_Hamilt","calculate_fixed"); + ModuleBase::TITLE("LCAO_Hamilt","calculate_fixed"); - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"gamma_only_local",GlobalV::GAMMA_ONLY_LOCAL); + ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"gamma_only_local",GlobalV::GAMMA_ONLY_LOCAL); - // must be done after "setup_this_ion_iter" - // because some basic parameters should be initialized - // in GlobalC::UHM.GG.init(); + // must be done after "setup_this_ion_iter" + // because some basic parameters should be initialized + // in GlobalC::UHM.GG.init(); - GlobalC::LM.zeros_HSgamma('S'); + GlobalC::LM.zeros_HSgamma('S'); - this->genH.calculate_S_no(); + this->genH.calculate_S_no(); - //GlobalC::LM.print_HSgamma('S'); + //GlobalC::LM.print_HSgamma('S'); - //------------------------------------- - // test using plane wave calculations. - // all the matrixs are stored in GlobalC::LM. - // GlobalC::LM.allocate_HS_k(GlobalC::ParaO.nloc); - // Build_ST_pw bsp; - // bsp.set_ST(0, 'S'); - // GlobalC::LM.print_HSk('S','R',1.0e-5); - //------------------------------------- + //------------------------------------- + // test using plane wave calculations. + // all the matrixs are stored in GlobalC::LM. + // GlobalC::LM.allocate_HS_k(GlobalC::ParaO.nloc); + // Build_ST_pw bsp; + // bsp.set_ST(0, 'S'); + // GlobalC::LM.print_HSk('S','R',1.0e-5); + //------------------------------------- - // set T and Vnl matrix to zero. - // 2 stands for GlobalC::LM.Hloc_fixed matrix. - GlobalC::LM.zeros_HSgamma('T'); + // set T and Vnl matrix to zero. + // 2 stands for GlobalC::LM.Hloc_fixed matrix. + GlobalC::LM.zeros_HSgamma('T'); - //add nonlocal pseudopotential matrix element - time_t time_vnl_start = time(NULL); - if(GlobalV::VNL_IN_H) - { - genH.calculate_NL_no(); - } - time_t time_vnl_end = time(NULL); + //add nonlocal pseudopotential matrix element + time_t time_vnl_start = time(NULL); + if(GlobalV::VNL_IN_H) + { + genH.calculate_NL_no(); + } + time_t time_vnl_end = time(NULL); // ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "Time to calculate ", std::difftime(time_vnl_end, time_vnl_start)); - - //add kinetic energy matrix element - time_t time_t_start = time(NULL); - if(GlobalV::T_IN_H) - { - genH.calculate_T_no(); + + //add kinetic energy matrix element + time_t time_t_start = time(NULL); + if(GlobalV::T_IN_H) + { + genH.calculate_T_no(); // GlobalC::LM.print_HSgamma('T'); - } - time_t time_t_end = time(NULL); + } + time_t time_t_end = time(NULL); - // GlobalV::ofs_running << " T+Vnl matrix" << std::endl; - //GlobalC::LM.print_HSgamma('T'); + // GlobalV::ofs_running << " T+Vnl matrix" << std::endl; + //GlobalC::LM.print_HSgamma('T'); - ModuleBase::GlobalFunc::OUT_TIME("kinetical matrix",time_t_start, time_t_end); - ModuleBase::GlobalFunc::OUT_TIME("vnl matrix",time_vnl_start, time_vnl_end); + ModuleBase::GlobalFunc::OUT_TIME("kinetical matrix",time_t_start, time_t_end); + ModuleBase::GlobalFunc::OUT_TIME("vnl matrix",time_vnl_start, time_vnl_end); - return; + return; } @@ -197,80 +197,80 @@ void LCAO_Hamilt::calculate_STNR_gamma(void) // be called in LOOP_elec::cal_bands(). void LCAO_Hamilt::calculate_Hk(const int &ik) { - ModuleBase::TITLE("LCAO_Hamilt","calculate_Hk"); - ModuleBase::timer::tick("LCAO_Hamilt","calculate_Hk"); + ModuleBase::TITLE("LCAO_Hamilt","calculate_Hk"); + ModuleBase::timer::tick("LCAO_Hamilt","calculate_Hk"); - // whether you want to calculate the local potential - // or not, you need to set this matrix to 0. - GlobalC::LM.zeros_HSk('H'); + // whether you want to calculate the local potential + // or not, you need to set this matrix to 0. + GlobalC::LM.zeros_HSk('H'); - if(GlobalV::VL_IN_H) - { - //------------------------- - // set the local potential - // in plane wave basis. - //------------------------- + if(GlobalV::VL_IN_H) + { + //------------------------- + // set the local potential + // in plane wave basis. + //------------------------- // Build_ST_pw bsp; // bsp.set_local(ik); // GlobalC::LM.print_HSk('H','C',1.0e-5); - //-------------------------- - // set the local potential - // in LCAO basis. - //-------------------------- - GlobalC::LM.zeros_HSR('H', GlobalC::LNNR.nnr); - - if(GlobalV::NSPIN!=4) - { - this->GK.folding_vl_k(ik); - } - else - { - this->GK.folding_vl_k_nc(ik); - } - - // Peize Lin add 2016-12-03 - if( 5==GlobalC::xcf.iexch_now && 0==GlobalC::xcf.igcx_now ) // HF - { - GlobalC::exx_lcao.add_Hexx(ik,1); - } - else if( 6==GlobalC::xcf.iexch_now && 8==GlobalC::xcf.igcx_now ) // PBE0 - { - GlobalC::exx_lcao.add_Hexx(ik,GlobalC::exx_global.info.hybrid_alpha); - } - else if( 9==GlobalC::xcf.iexch_now && 12==GlobalC::xcf.igcx_now ) // HSE - { - GlobalC::exx_lcao.add_Hexx(ik,GlobalC::exx_global.info.hybrid_alpha); - } - } + //-------------------------- + // set the local potential + // in LCAO basis. + //-------------------------- + GlobalC::LM.zeros_HSR('H', GlobalC::LNNR.nnr); + if(GlobalV::NSPIN!=4) + { + this->GK.folding_vl_k(ik); + } + else + { + this->GK.folding_vl_k_nc(ik); + } - //----------------------------------------- - // folding matrix here: S(k) (SlocR->Sloc2) - // folding matrix here: T(k)+Vnl(k) - // (Hloc_fixed->Hloc_fixed2) - //----------------------------------------- - GlobalC::LM.zeros_HSk('S'); - GlobalC::LM.zeros_HSk('T'); + // Peize Lin add 2016-12-03 + if( 5==GlobalC::xcf.iexch_now && 0==GlobalC::xcf.igcx_now ) // HF + { + GlobalC::exx_lcao.add_Hexx(ik,1); + } + else if( 6==GlobalC::xcf.iexch_now && 8==GlobalC::xcf.igcx_now ) // PBE0 + { + GlobalC::exx_lcao.add_Hexx(ik,GlobalC::exx_global.info.hybrid_alpha); + } + else if( 9==GlobalC::xcf.iexch_now && 12==GlobalC::xcf.igcx_now ) // HSE + { + GlobalC::exx_lcao.add_Hexx(ik,GlobalC::exx_global.info.hybrid_alpha); + } + } + + + //----------------------------------------- + // folding matrix here: S(k) (SlocR->Sloc2) + // folding matrix here: T(k)+Vnl(k) + // (Hloc_fixed->Hloc_fixed2) + //----------------------------------------- + GlobalC::LM.zeros_HSk('S'); + GlobalC::LM.zeros_HSk('T'); // std::cout << " after folding Hfixed k." << std::endl; - GlobalC::LNNR.folding_fixedH(ik); + GlobalC::LNNR.folding_fixedH(ik); - //------------------------------------------ - // Add T(k)+Vnl(k)+Vlocal(k) - // (Hloc2 += Hloc_fixed2), (std::complex matrix) - //------------------------------------------ + //------------------------------------------ + // Add T(k)+Vnl(k)+Vlocal(k) + // (Hloc2 += Hloc_fixed2), (std::complex matrix) + //------------------------------------------ // std::cout << " Folding matrix here." << std::endl; GlobalC::LM.update_Hloc2(ik); /* - if(GlobalV::NURSE) - { - GlobalC::LM.print_HSk('H','R',1.0e-5); + if(GlobalV::NURSE) + { + GlobalC::LM.print_HSk('H','R',1.0e-5); // GlobalC::LM.print_HSk('S','R',1.0e-5); - } - */ - - ModuleBase::timer::tick("LCAO_Hamilt","calculate_Hk"); - return; + } + */ + + ModuleBase::timer::tick("LCAO_Hamilt","calculate_Hk"); + return; } // only need to do the first time. @@ -279,85 +279,85 @@ void LCAO_Hamilt::calculate_STNR_k(void) { ModuleBase::TITLE("Hamilt_Linear","calculate_STBR_k"); - //-------------------------------------------- - // set S(R) to zero. - // the total value of S(R) in this processor - // is GlobalC::LNNR.nnr. - // and store in GlobalC::LM.SlocR. - //-------------------------------------------- - GlobalC::LM.zeros_HSR('S', GlobalC::LNNR.nnr); + //-------------------------------------------- + // set S(R) to zero. + // the total value of S(R) in this processor + // is GlobalC::LNNR.nnr. + // and store in GlobalC::LM.SlocR. + //-------------------------------------------- + GlobalC::LM.zeros_HSR('S', GlobalC::LNNR.nnr); this->genH.calculate_S_no(); - //------------------------------ - // set T(R) and Vnl(R) to zero. - // and then calculate it - // and store in GlobalC::LM.Hloc_fixedR. - //------------------------------ - GlobalC::LM.zeros_HSR('T', GlobalC::LNNR.nnr); - + //------------------------------ + // set T(R) and Vnl(R) to zero. + // and then calculate it + // and store in GlobalC::LM.Hloc_fixedR. + //------------------------------ + GlobalC::LM.zeros_HSR('T', GlobalC::LNNR.nnr); + - if(GlobalV::T_IN_H) - { - this->genH.calculate_T_no(); - } + if(GlobalV::T_IN_H) + { + this->genH.calculate_T_no(); + } - if(GlobalV::VNL_IN_H) - { - this->genH.calculate_NL_no(); - } + if(GlobalV::VNL_IN_H) + { + this->genH.calculate_NL_no(); + } - return; + return; - //----------------------------------- - // this part is used for checking - // the consistent between LCAO - // and plane wave basis. - //----------------------------------- - - // check in plane wave basis. - Build_ST_pw bsp; - for(int ik=0; ik PW S" << std::endl; - GlobalC::LM.print_HSk('S','R',1.0e-5); - std::cout << " --> PW T" << std::endl; - GlobalC::LM.print_HSk('T','R',1.0e-5); - - std::string fn = "Sloc2pw.dat"; - GlobalC::LM.output_HSk('S', fn); - - //------------------------------------------ - // folding the SlocR and Hloc_fixedR matrix - // into Sloc2 and Hloc_fixed2 matrix. - //------------------------------------------ - GlobalC::LM.zeros_HSk('S'); - GlobalC::LM.zeros_HSk('T'); - GlobalC::LNNR.folding_fixedH(ik); - std::cout << " --> LCAO S" << std::endl; - GlobalC::LM.print_HSk('S','R',1.0e-5); - std::cout << " --> LCAO T+Vnl" << std::endl; - GlobalC::LM.print_HSk('T','R',1.0e-5); - - std::string fn2 = "Sloc2lcao.dat"; - GlobalC::LM.output_HSk('S',fn2); - - //---------------- - // test gamma Vnl - //---------------- + //----------------------------------- + // this part is used for checking + // the consistent between LCAO + // and plane wave basis. + //----------------------------------- + + // check in plane wave basis. + Build_ST_pw bsp; + for(int ik=0; ik PW S" << std::endl; + GlobalC::LM.print_HSk('S','R',1.0e-5); + std::cout << " --> PW T" << std::endl; + GlobalC::LM.print_HSk('T','R',1.0e-5); + + std::string fn = "Sloc2pw.dat"; + GlobalC::LM.output_HSk('S', fn); + + //------------------------------------------ + // folding the SlocR and Hloc_fixedR matrix + // into Sloc2 and Hloc_fixed2 matrix. + //------------------------------------------ + GlobalC::LM.zeros_HSk('S'); + GlobalC::LM.zeros_HSk('T'); + GlobalC::LNNR.folding_fixedH(ik); + std::cout << " --> LCAO S" << std::endl; + GlobalC::LM.print_HSk('S','R',1.0e-5); + std::cout << " --> LCAO T+Vnl" << std::endl; + GlobalC::LM.print_HSk('T','R',1.0e-5); + + std::string fn2 = "Sloc2lcao.dat"; + GlobalC::LM.output_HSk('S',fn2); + + //---------------- + // test gamma Vnl + //---------------- // GlobalV::GAMMA_ONLY_LOCAL = true; // GlobalC::LM.allocate_HS_gamma(GlobalC::ParaO.nloc); // GlobalC::LM.zeros_HSgamma('H'); @@ -369,9 +369,9 @@ void LCAO_Hamilt::calculate_STNR_k(void) // GlobalV::GAMMA_ONLY_LOCAL = false; // std::cout << " Correct LCAO Vnl " << std::endl; // GlobalC::LM.print_HSgamma('H'); - - } - + + } + return; } @@ -504,24 +504,164 @@ void LCAO_Hamilt::calculate_STN_R(void) return; } -void LCAO_Hamilt::calculate_STN_R_sparse(const double &sparse_threshold) +void LCAO_Hamilt::set_R_range_sparse() +{ + int R_minX = int(GlobalC::GridD.getD_minX()); + int R_minY = int(GlobalC::GridD.getD_minY()); + int R_minZ = int(GlobalC::GridD.getD_minZ()); + + int R_x = GlobalC::GridD.getCellX(); + int R_y = GlobalC::GridD.getCellY(); + int R_z = GlobalC::GridD.getCellZ(); + + for(int ix = 0; ix < R_x; ix++) + { + for(int iy = 0; iy < R_y; iy++) + { + for(int iz = 0; iz < R_z; iz++) + { + Abfs::Vector3_Order temp_R(ix+R_minX, iy+R_minY, iz+R_minZ); + GlobalC::LM.all_R_coor.insert(temp_R); + } + } + } + + return; +} + +void LCAO_Hamilt::calculate_STN_R_sparse(const int ¤t_spin, const double &sparse_threshold) { ModuleBase::TITLE("LCAO_Hamilt","calculate_STN_R_sparse"); - //int iat = 0; int index = 0; ModuleBase::Vector3 dtau, tau1, tau2; ModuleBase::Vector3 dtau1, dtau2, tau0; - GlobalC::LM.allocate_HS_R_sparse(); + double temp_value_double; + std::complex temp_value_complex; - double R_minX = GlobalC::GridD.getD_minX(); - double R_minY = GlobalC::GridD.getD_minY(); - double R_minZ = GlobalC::GridD.getD_minZ(); + for(int T1 = 0; T1 < GlobalC::ucell.ntype; ++T1) + { + Atom* atom1 = &GlobalC::ucell.atoms[T1]; + for(int I1 = 0; I1 < atom1->na; ++I1) + { + tau1 = atom1->tau[I1]; + GlobalC::GridD.Find_atom(GlobalC::ucell, tau1, T1, I1); + Atom* atom1 = &GlobalC::ucell.atoms[T1]; + const int start = GlobalC::ucell.itiaiw2iwt(T1,I1,0); + + for(int ad = 0; ad < GlobalC::GridD.getAdjacentNum()+1; ++ad) + { + const int T2 = GlobalC::GridD.getType(ad); + const int I2 = GlobalC::GridD.getNatom(ad); + Atom* atom2 = &GlobalC::ucell.atoms[T2]; + + tau2 = GlobalC::GridD.getAdjacentTau(ad); + dtau = tau2 - tau1; + double distance = dtau.norm() * GlobalC::ucell.lat0; + double rcut = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ORB.Phi[T2].getRcut(); + + bool adj = false; + + if(distance < rcut) adj = true; + else if(distance >= rcut) + { + for(int ad0 = 0; ad0 < GlobalC::GridD.getAdjacentNum()+1; ++ad0) + { + const int T0 = GlobalC::GridD.getType(ad0); + + tau0 = GlobalC::GridD.getAdjacentTau(ad0); + dtau1 = tau0 - tau1; + dtau2 = tau0 - tau2; + + double distance1 = dtau1.norm() * GlobalC::ucell.lat0; + double distance2 = dtau2.norm() * GlobalC::ucell.lat0; + + double rcut1 = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); + double rcut2 = GlobalC::ORB.Phi[T2].getRcut() + GlobalC::ucell.infoNL.Beta[T0].get_rcut_max(); + + if( distance1 < rcut1 && distance2 < rcut2 ) + { + adj = true; + break; + } + } + } + + if(adj) + { + const int start2 = GlobalC::ucell.itiaiw2iwt(T2,I2,0); + + Abfs::Vector3_Order dR(GlobalC::GridD.getBox(ad).x, GlobalC::GridD.getBox(ad).y, GlobalC::GridD.getBox(ad).z); + + for(int ii=0; iinw*GlobalV::NPOL; ii++) + { + const int iw1_all = start + ii; + const int mu = GlobalC::ParaO.trace_loc_row[iw1_all]; + + if(mu<0)continue; + + for(int jj=0; jjnw*GlobalV::NPOL; jj++) + { + int iw2_all = start2 + jj; + const int nu = GlobalC::ParaO.trace_loc_col[iw2_all]; + + if(nu<0)continue; + + if(GlobalV::NSPIN!=4) + { + if (current_spin == 0) + { + temp_value_double = GlobalC::LM.SlocR[index]; + if (std::abs(temp_value_double) > sparse_threshold) + { + GlobalC::LM.SR_sparse[dR][iw1_all][iw2_all] = temp_value_double; + } + } + + temp_value_double = GlobalC::LM.Hloc_fixedR[index]; + if (std::abs(temp_value_double) > sparse_threshold) + { + GlobalC::LM.HR_sparse[current_spin][dR][iw1_all][iw2_all] = temp_value_double; + } + } + else + { + temp_value_complex = GlobalC::LM.SlocR_soc[index]; + if(std::abs(temp_value_complex) > sparse_threshold) + { + GlobalC::LM.SR_soc_sparse[dR][iw1_all][iw2_all] = temp_value_complex; + } + + temp_value_complex = GlobalC::LM.Hloc_fixedR_soc[index]; + if(std::abs(temp_value_complex) > sparse_threshold) + { + GlobalC::LM.HR_soc_sparse[dR][iw1_all][iw2_all] = temp_value_complex; + } + } + + ++index; + } + } + } + } + } + } + + return; +} - int R_x; - int R_y; - int R_z; + +void LCAO_Hamilt::calculate_STN_R_sparse_for_S(const double &sparse_threshold) +{ + ModuleBase::TITLE("LCAO_Hamilt","calculate_STN_R_sparse_for_S"); + + int index = 0; + ModuleBase::Vector3 dtau, tau1, tau2; + ModuleBase::Vector3 dtau1, dtau2, tau0; + + double temp_value_double; + std::complex temp_value_complex; for(int T1 = 0; T1 < GlobalC::ucell.ntype; ++T1) { @@ -529,7 +669,6 @@ void LCAO_Hamilt::calculate_STN_R_sparse(const double &sparse_threshold) for(int I1 = 0; I1 < atom1->na; ++I1) { tau1 = atom1->tau[I1]; - //GlobalC::GridD.Find_atom(tau1); GlobalC::GridD.Find_atom(GlobalC::ucell, tau1, T1, I1); Atom* atom1 = &GlobalC::ucell.atoms[T1]; const int start = GlobalC::ucell.itiaiw2iwt(T1,I1,0); @@ -553,9 +692,6 @@ void LCAO_Hamilt::calculate_STN_R_sparse(const double &sparse_threshold) for(int ad0 = 0; ad0 < GlobalC::GridD.getAdjacentNum()+1; ++ad0) { const int T0 = GlobalC::GridD.getType(ad0); - //const int I0 = GlobalC::GridD.getNatom(ad0); - //const int iat0 = GlobalC::ucell.itia2iat(T0, I0); - //const int start0 = GlobalC::ucell.itiaiw2iwt(T0, I0, 0); tau0 = GlobalC::GridD.getAdjacentTau(ad0); dtau1 = tau0 - tau1; @@ -579,10 +715,7 @@ void LCAO_Hamilt::calculate_STN_R_sparse(const double &sparse_threshold) { const int start2 = GlobalC::ucell.itiaiw2iwt(T2,I2,0); - ModuleBase::Vector3 dR(GlobalC::GridD.getBox(ad).x, GlobalC::GridD.getBox(ad).y, GlobalC::GridD.getBox(ad).z); - R_x = (int) (dR.x - R_minX); - R_y = (int) (dR.y - R_minY); - R_z = (int) (dR.z - R_minZ); + Abfs::Vector3_Order dR(GlobalC::GridD.getBox(ad).x, GlobalC::GridD.getBox(ad).y, GlobalC::GridD.getBox(ad).z); for(int ii=0; iinw*GlobalV::NPOL; ii++) { @@ -600,31 +733,19 @@ void LCAO_Hamilt::calculate_STN_R_sparse(const double &sparse_threshold) if(GlobalV::NSPIN!=4) { - double temp_value = GlobalC::LM.SlocR[index]; - if (abs(temp_value) > sparse_threshold) - { - GlobalC::LM.SR_sparse[R_x][R_y][R_z][iw1_all].insert(std::pair(iw2_all, temp_value)); - } - - temp_value = GlobalC::LM.Hloc_fixedR[index]; - if (abs(temp_value) > sparse_threshold) - { - GlobalC::LM.HR_sparse[R_x][R_y][R_z][iw1_all].insert(std::pair(iw2_all, temp_value)); - } + temp_value_double = GlobalC::LM.SlocR[index]; + if (std::abs(temp_value_double) > sparse_threshold) + { + GlobalC::LM.SR_sparse[dR][iw1_all][iw2_all] = temp_value_double; + } } else { - std::complex temp_value = GlobalC::LM.SlocR_soc[index]; - if(abs(temp_value) > sparse_threshold) - { - GlobalC::LM.SR_soc_sparse[R_x][R_y][R_z][iw1_all].insert(std::pair>(iw2_all, temp_value)); - } - - temp_value = GlobalC::LM.Hloc_fixedR_soc[index]; - if(abs(temp_value) > sparse_threshold) - { - GlobalC::LM.HR_soc_sparse[R_x][R_y][R_z][iw1_all].insert(std::pair>(iw2_all, temp_value)); - } + temp_value_complex = GlobalC::LM.SlocR_soc[index]; + if(std::abs(temp_value_complex) > sparse_threshold) + { + GlobalC::LM.SR_soc_sparse[dR][iw1_all][iw2_all] = temp_value_complex; + } } ++index; @@ -638,222 +759,353 @@ void LCAO_Hamilt::calculate_STN_R_sparse(const double &sparse_threshold) return; } - void LCAO_Hamilt::calculate_HSR_sparse(const int ¤t_spin, const double &sparse_threshold) { - ModuleBase::TITLE("LCAO_Hamilt","calculate_HSR_sparse"); + ModuleBase::TITLE("LCAO_Hamilt","calculate_HSR_sparse"); - calculate_STN_R_sparse(sparse_threshold); + set_R_range_sparse(); - GK.cal_vlocal_R_sparseMatrix(current_spin, sparse_threshold); + calculate_STN_R_sparse(current_spin, sparse_threshold); - if (INPUT.dft_plus_u) - { - if (GlobalV::NSPIN == 4) - { - calculat_HR_dftu_soc_sparse(current_spin, sparse_threshold); - } - else - { - calculat_HR_dftu_sparse(current_spin, sparse_threshold); - } - } + GK.cal_vlocal_R_sparseMatrix(current_spin, sparse_threshold); + + if (INPUT.dft_plus_u) + { + if (GlobalV::NSPIN != 4) + { + calculat_HR_dftu_sparse(current_spin, sparse_threshold); + } + else + { + calculat_HR_dftu_soc_sparse(current_spin, sparse_threshold); + } + } + + clear_zero_elements(current_spin, sparse_threshold); } -void LCAO_Hamilt::calculat_HR_dftu_sparse(const int ¤t_spin, const double &sparse_threshold) +void LCAO_Hamilt::calculate_SR_sparse(const double &sparse_threshold) { - ModuleBase::TITLE("LCAO_Hamilt","calculat_HR_dftu_sparse"); - ModuleBase::timer::tick("LCAO_Hamilt","calculat_HR_dftu_sparse"); + ModuleBase::TITLE("LCAO_Hamilt","calculate_SR_sparse"); + set_R_range_sparse(); + calculate_STN_R_sparse_for_S(sparse_threshold); +} - int R_x = GlobalC::GridD.getCellX(); - int R_y = GlobalC::GridD.getCellY(); - int R_z = GlobalC::GridD.getCellZ(); +void LCAO_Hamilt::calculat_HR_dftu_sparse(const int ¤t_spin, const double &sparse_threshold) +{ + ModuleBase::TITLE("LCAO_Hamilt","calculat_HR_dftu_sparse"); + ModuleBase::timer::tick("LCAO_Hamilt","calculat_HR_dftu_sparse"); + + int total_R_num = GlobalC::LM.all_R_coor.size(); + int *nonzero_num = new int[total_R_num]; + ModuleBase::GlobalFunc::ZEROS(nonzero_num, total_R_num); + int count = 0; + for (auto &R_coor : GlobalC::LM.all_R_coor) + { + auto iter = GlobalC::LM.SR_sparse.find(R_coor); + if (iter != GlobalC::LM.SR_sparse.end()) + { + for (auto &row_loop : iter->second) + { + nonzero_num[count] += row_loop.second.size(); + } + } + count++; + } - double R_minX = GlobalC::GridD.getD_minX(); - double R_minY = GlobalC::GridD.getD_minY(); - double R_minZ = GlobalC::GridD.getD_minZ(); + Parallel_Reduce::reduce_int_all(nonzero_num, total_R_num); - double *HR_tmp = new double[GlobalC::ParaO.nloc]; - double *SR_tmp = new double[GlobalC::ParaO.nloc]; + double *HR_tmp = new double[GlobalC::ParaO.nloc]; + double *SR_tmp = new double[GlobalC::ParaO.nloc]; - int ir; - int ic; - int iic; + int ir; + int ic; + int iic; + auto &temp_HR_sparse = GlobalC::LM.HR_sparse[current_spin]; - for(int ix=0; ix> &temp_HR_sparse = GlobalC::LM.HR_sparse[ix][iy][iz]; - std::map> &temp_SR_sparse = GlobalC::LM.SR_sparse[ix][iy][iz]; - - ModuleBase::GlobalFunc::ZEROS(HR_tmp, GlobalC::ParaO.nloc); - ModuleBase::GlobalFunc::ZEROS(SR_tmp, GlobalC::ParaO.nloc); - - for (auto &iter : temp_SR_sparse) - { - ir = GlobalC::ParaO.trace_loc_row[iter.first]; - for (auto &value : iter.second) - { - ic = GlobalC::ParaO.trace_loc_col[value.first]; - if(GlobalV::KS_SOLVER=="genelpa" || GlobalV::KS_SOLVER=="scalapack_gvx") // save the matrix as column major format - { - iic = ir + ic * GlobalC::ParaO.nrow; - } - else - { - iic = ir * GlobalC::ParaO.ncol + ic; - } - SR_tmp[iic] = value.second; - } - } - - GlobalC::dftu.cal_eff_pot_mat_R_double(current_spin, SR_tmp, HR_tmp); - - for (int i = 0; i < GlobalV::NLOCAL; ++i) - { - ir = GlobalC::ParaO.trace_loc_row[i]; - if (ir >= 0) - { - for (int j = 0; j < GlobalV::NLOCAL; ++j) - { - ic = GlobalC::ParaO.trace_loc_col[j]; - if (ic >= 0) - { - if(GlobalV::KS_SOLVER=="genelpa" || GlobalV::KS_SOLVER=="scalapack_gvx") // save the matrix as column major format - { - iic = ir + ic * GlobalC::ParaO.nrow; - } - else - { - iic = ir * GlobalC::ParaO.ncol + ic; - } - - if (abs(HR_tmp[iic]) > sparse_threshold) - { - double &value = temp_HR_sparse[i][j]; - value += HR_tmp[iic]; - if (abs(value) < sparse_threshold) - { - temp_HR_sparse[i].erase(j); - } - } - } - } - } - } - - } - } - } + ModuleBase::GlobalFunc::ZEROS(HR_tmp, GlobalC::ParaO.nloc); + ModuleBase::GlobalFunc::ZEROS(SR_tmp, GlobalC::ParaO.nloc); - delete[] HR_tmp; - delete[] SR_tmp; - HR_tmp = nullptr; - SR_tmp = nullptr; + auto iter = GlobalC::LM.SR_sparse.find(R_coor); + if (iter != GlobalC::LM.SR_sparse.end()) + { + for (auto &row_loop : iter->second) + { + ir = GlobalC::ParaO.trace_loc_row[row_loop.first]; + for (auto &col_loop : row_loop.second) + { + ic = GlobalC::ParaO.trace_loc_col[col_loop.first]; + if(GlobalV::KS_SOLVER=="genelpa" || GlobalV::KS_SOLVER=="scalapack_gvx") // save the matrix as column major format + { + iic = ir + ic * GlobalC::ParaO.nrow; + } + else + { + iic = ir * GlobalC::ParaO.ncol + ic; + } + SR_tmp[iic] = col_loop.second; + } + } + } - ModuleBase::timer::tick("LCAO_Hamilt","calculat_HR_dftu_sparse"); + GlobalC::dftu.cal_eff_pot_mat_R_double(current_spin, SR_tmp, HR_tmp); + + for (int i = 0; i < GlobalV::NLOCAL; ++i) + { + ir = GlobalC::ParaO.trace_loc_row[i]; + if (ir >= 0) + { + for (int j = 0; j < GlobalV::NLOCAL; ++j) + { + ic = GlobalC::ParaO.trace_loc_col[j]; + if (ic >= 0) + { + if(GlobalV::KS_SOLVER=="genelpa" || GlobalV::KS_SOLVER=="scalapack_gvx") // save the matrix as column major format + { + iic = ir + ic * GlobalC::ParaO.nrow; + } + else + { + iic = ir * GlobalC::ParaO.ncol + ic; + } + + if (std::abs(HR_tmp[iic]) > sparse_threshold) + { + double &value = temp_HR_sparse[R_coor][i][j]; + value += HR_tmp[iic]; + if (std::abs(value) <= sparse_threshold) + { + temp_HR_sparse[R_coor][i].erase(j); + } + } + } + } + } + } + + } + + count++; + } + + delete[] nonzero_num; + delete[] HR_tmp; + delete[] SR_tmp; + nonzero_num = nullptr; + HR_tmp = nullptr; + SR_tmp = nullptr; + + ModuleBase::timer::tick("LCAO_Hamilt","calculat_HR_dftu_sparse"); } void LCAO_Hamilt::calculat_HR_dftu_soc_sparse(const int ¤t_spin, const double &sparse_threshold) { - ModuleBase::TITLE("LCAO_Hamilt","calculat_HR_dftu_soc_sparse"); - ModuleBase::timer::tick("LCAO_Hamilt","calculat_HR_dftu_soc_sparse"); + ModuleBase::TITLE("LCAO_Hamilt","calculat_HR_dftu_soc_sparse"); + ModuleBase::timer::tick("LCAO_Hamilt","calculat_HR_dftu_soc_sparse"); + + int total_R_num = GlobalC::LM.all_R_coor.size(); + int *nonzero_num = new int[total_R_num]; + ModuleBase::GlobalFunc::ZEROS(nonzero_num, total_R_num); + int count = 0; + for (auto &R_coor : GlobalC::LM.all_R_coor) + { + auto iter = GlobalC::LM.SR_soc_sparse.find(R_coor); + if (iter != GlobalC::LM.SR_soc_sparse.end()) + { + for (auto &row_loop : iter->second) + { + nonzero_num[count] += row_loop.second.size(); + } + } + count++; + } - int R_x = GlobalC::GridD.getCellX(); - int R_y = GlobalC::GridD.getCellY(); - int R_z = GlobalC::GridD.getCellZ(); + Parallel_Reduce::reduce_int_all(nonzero_num, total_R_num); - double R_minX = GlobalC::GridD.getD_minX(); - double R_minY = GlobalC::GridD.getD_minY(); - double R_minZ = GlobalC::GridD.getD_minZ(); + std::complex *HR_soc_tmp = new std::complex[GlobalC::ParaO.nloc]; + std::complex *SR_soc_tmp = new std::complex[GlobalC::ParaO.nloc]; + + int ir; + int ic; + int iic; + + count = 0; + for (auto &R_coor : GlobalC::LM.all_R_coor) + { + if (nonzero_num[count] != 0) + { + ModuleBase::GlobalFunc::ZEROS(HR_soc_tmp, GlobalC::ParaO.nloc); + ModuleBase::GlobalFunc::ZEROS(SR_soc_tmp, GlobalC::ParaO.nloc); + + auto iter = GlobalC::LM.SR_soc_sparse.find(R_coor); + if (iter != GlobalC::LM.SR_soc_sparse.end()) + { + for (auto &row_loop : iter->second) + { + ir = GlobalC::ParaO.trace_loc_row[row_loop.first]; + for (auto &col_loop : row_loop.second) + { + ic = GlobalC::ParaO.trace_loc_col[col_loop.first]; + if(GlobalV::KS_SOLVER=="genelpa" || GlobalV::KS_SOLVER=="scalapack_gvx") // save the matrix as column major format + { + iic = ir + ic * GlobalC::ParaO.nrow; + } + else + { + iic = ir * GlobalC::ParaO.ncol + ic; + } + SR_soc_tmp[iic] = col_loop.second; + } + } + } + + GlobalC::dftu.cal_eff_pot_mat_R_complex_double(current_spin, SR_soc_tmp, HR_soc_tmp); + + for (int i = 0; i < GlobalV::NLOCAL; ++i) + { + ir = GlobalC::ParaO.trace_loc_row[i]; + if (ir >= 0) + { + for (int j = 0; j < GlobalV::NLOCAL; ++j) + { + ic = GlobalC::ParaO.trace_loc_col[j]; + if (ic >= 0) + { + if(GlobalV::KS_SOLVER=="genelpa" || GlobalV::KS_SOLVER=="scalapack_gvx") // save the matrix as column major format + { + iic = ir + ic * GlobalC::ParaO.nrow; + } + else + { + iic = ir * GlobalC::ParaO.ncol + ic; + } + + if (std::abs(HR_soc_tmp[iic]) > sparse_threshold) + { + std::complex &value = GlobalC::LM.HR_soc_sparse[R_coor][i][j]; + value += HR_soc_tmp[iic]; + if (std::abs(value) <= sparse_threshold) + { + GlobalC::LM.HR_soc_sparse[R_coor][i].erase(j); + } + } + } + } + } + } + + } + + count++; + } + + delete[] nonzero_num; + delete[] HR_soc_tmp; + delete[] SR_soc_tmp; + nonzero_num = nullptr; + HR_soc_tmp = nullptr; + SR_soc_tmp = nullptr; + + ModuleBase::timer::tick("LCAO_Hamilt","calculat_HR_dftu_soc_sparse"); - std::complex *HR_soc_tmp = new std::complex[GlobalC::ParaO.nloc]; - std::complex *SR_soc_tmp = new std::complex[GlobalC::ParaO.nloc]; +} - int ir; - int ic; - int iic; +// in case there are elements smaller than the threshold +void LCAO_Hamilt::clear_zero_elements(const int ¤t_spin, const double &sparse_threshold) +{ + if(GlobalV::NSPIN != 4) + { + for (auto &R_loop : GlobalC::LM.HR_sparse[current_spin]) + { + for (auto &row_loop : R_loop.second) + { + auto &col_map = row_loop.second; + auto iter = col_map.begin(); + while (iter != col_map.end()) + { + if (std::abs(iter->second) <= sparse_threshold) + { + col_map.erase(iter++); + } + else + { + iter++; + } + } + } + } - for(int ix=0; ixsecond) <= sparse_threshold) + { + col_map.erase(iter++); + } + else + { + iter++; + } + } + } + } + + } + else { - for(int iy=0; iy>> &temp_HR_soc_sparse = GlobalC::LM.HR_soc_sparse[ix][iy][iz]; - std::map>> &temp_SR_soc_sparse = GlobalC::LM.SR_soc_sparse[ix][iy][iz]; - - ModuleBase::GlobalFunc::ZEROS(HR_soc_tmp, GlobalC::ParaO.nloc); - ModuleBase::GlobalFunc::ZEROS(SR_soc_tmp, GlobalC::ParaO.nloc); - - for (auto &iter : temp_SR_soc_sparse) - { - ir = GlobalC::ParaO.trace_loc_row[iter.first]; - for (auto &value : iter.second) - { - ic = GlobalC::ParaO.trace_loc_col[value.first]; - if(GlobalV::KS_SOLVER=="genelpa" || GlobalV::KS_SOLVER=="scalapack_gvx") // save the matrix as column major format - { - iic = ir + ic * GlobalC::ParaO.nrow; - } - else - { - iic = ir * GlobalC::ParaO.ncol + ic; - } - SR_soc_tmp[iic] = value.second; - } - } - - GlobalC::dftu.cal_eff_pot_mat_R_complex_double(current_spin, SR_soc_tmp, HR_soc_tmp); - - for (int i = 0; i < GlobalV::NLOCAL; ++i) - { - ir = GlobalC::ParaO.trace_loc_row[i]; - if (ir >= 0) - { - for (int j = 0; j < GlobalV::NLOCAL; ++j) - { - ic = GlobalC::ParaO.trace_loc_col[j]; - if (ic >= 0) - { - if(GlobalV::KS_SOLVER=="genelpa" || GlobalV::KS_SOLVER=="scalapack_gvx") // save the matrix as column major format - { - iic = ir + ic * GlobalC::ParaO.nrow; - } - else - { - iic = ir * GlobalC::ParaO.ncol + ic; - } - - if (abs(HR_soc_tmp[iic]) > sparse_threshold) - { - std::complex &value = temp_HR_soc_sparse[i][j]; - value += HR_soc_tmp[iic]; - if (abs(value) < sparse_threshold) - { - temp_HR_soc_sparse[i].erase(j); - } - } - } - } - } - } - - } - } - } + auto &col_map = row_loop.second; + auto iter = col_map.begin(); + while (iter != col_map.end()) + { + if (std::abs(iter->second) <= sparse_threshold) + { + col_map.erase(iter++); + } + else + { + iter++; + } + } + } + } - delete[] HR_soc_tmp; - delete[] SR_soc_tmp; - HR_soc_tmp = nullptr; - SR_soc_tmp = nullptr; + for (auto &R_loop : GlobalC::LM.SR_soc_sparse) + { + for (auto &row_loop : R_loop.second) + { + auto &col_map = row_loop.second; + auto iter = col_map.begin(); + while (iter != col_map.end()) + { + if (std::abs(iter->second) <= sparse_threshold) + { + col_map.erase(iter++); + } + else + { + iter++; + } + } + } + } - ModuleBase::timer::tick("LCAO_Hamilt","calculat_HR_dftu_soc_sparse"); + } } diff --git a/source/src_lcao/LCAO_hamilt.h b/source/src_lcao/LCAO_hamilt.h index 5c660e17563..2fec48e8fe2 100644 --- a/source/src_lcao/LCAO_hamilt.h +++ b/source/src_lcao/LCAO_hamilt.h @@ -8,48 +8,52 @@ class LCAO_Hamilt { - public: + public: - LCAO_Hamilt(); - ~LCAO_Hamilt(); + LCAO_Hamilt(); + ~LCAO_Hamilt(); void set_lcao_matrices(void); - - // used fro k-dependent Hamiltonian matrix. - void calculate_Hk( const int &ik); - - // used for Gamma only Hamiltonian matrix. - void calculate_Hgamma( const int &ik ); // Peize Lin add ik 2016-12-03 + + // used fro k-dependent Hamiltonian matrix. + void calculate_Hk( const int &ik); + + // used for Gamma only Hamiltonian matrix. + void calculate_Hgamma( const int &ik ); // Peize Lin add ik 2016-12-03 void calculate_STN_R(void); //LiuXh add 2019-07-15 - // jingan add 2021-6-4 - void calculate_STN_R_sparse(const double &sparse_threshold); - void calculat_HR_dftu_sparse(const int ¤t_spin, const double &sparse_threshold); - void calculat_HR_dftu_soc_sparse(const int ¤t_spin, const double &sparse_threshold); - void calculate_HSR_sparse(const int ¤t_spin, const double &sparse_threshold); - void destroy_all_HSR_sparse(void); + // jingan add 2021-6-4 + void set_R_range_sparse(); + void calculate_STN_R_sparse(const int ¤t_spin, const double &sparse_threshold); + void calculate_STN_R_sparse_for_S(const double &sparse_threshold); + void calculat_HR_dftu_sparse(const int ¤t_spin, const double &sparse_threshold); + void calculat_HR_dftu_soc_sparse(const int ¤t_spin, const double &sparse_threshold); + void calculate_HSR_sparse(const int ¤t_spin, const double &sparse_threshold); + void calculate_SR_sparse(const double &sparse_threshold); + void clear_zero_elements(const int ¤t_spin, const double &sparse_threshold); + void destroy_all_HSR_sparse(void); - // used for gamma only algorithms. - Gint_Gamma GG; + // used for gamma only algorithms. + Gint_Gamma GG; - // used for k-dependent grid integration. - Gint_k GK; + // used for k-dependent grid integration. + Gint_k GK; - // use overlap matrix to generate fixed Hamiltonian - LCAO_gen_fixedH genH; + // use overlap matrix to generate fixed Hamiltonian + LCAO_gen_fixedH genH; - // init S (overlap matrix) flag. + // init S (overlap matrix) flag. bool init_s; - private: + private: - // used for gamma only algorithms. - void calculate_STNR_gamma(void); + // used for gamma only algorithms. + void calculate_STNR_gamma(void); - void calculate_STNR_gamma_B(void); //mohan add 2012-04-14 + void calculate_STNR_gamma_B(void); //mohan add 2012-04-14 - void calculate_STNR_k(void); + void calculate_STNR_k(void); }; diff --git a/source/src_lcao/LCAO_matrix.cpp b/source/src_lcao/LCAO_matrix.cpp index 118f646a242..a962297f956 100644 --- a/source/src_lcao/LCAO_matrix.cpp +++ b/source/src_lcao/LCAO_matrix.cpp @@ -7,22 +7,22 @@ LCAO_Matrix::LCAO_Matrix() { - // for gamma_only - Sloc = new double[1]; - Hloc_fixed = new double[1]; - Hloc = new double[1]; - Sdiag = new double[1]; - - // for many k points - Sloc2 = new std::complex[1]; - Hloc_fixed2 = new std::complex[1]; - Hloc2 = new std::complex[1]; - Sdiag2 = new std::complex[1]; + // for gamma_only + Sloc = new double[1]; + Hloc_fixed = new double[1]; + Hloc = new double[1]; + Sdiag = new double[1]; + + // for many k points + Sloc2 = new std::complex[1]; + Hloc_fixed2 = new std::complex[1]; + Hloc2 = new std::complex[1]; + Sdiag2 = new std::complex[1]; } LCAO_Matrix::~LCAO_Matrix() { - // delete matrix for gamma_only. + // delete matrix for gamma_only. delete[] Sloc; delete[] Hloc_fixed; delete[] Hloc; @@ -38,21 +38,21 @@ LCAO_Matrix::~LCAO_Matrix() void LCAO_Matrix::divide_HS_in_frag(const bool isGamma, Parallel_Orbitals &po) { - ModuleBase::TITLE("LCAO_Matrix","divide_HS_in_frag"); + ModuleBase::TITLE("LCAO_Matrix","divide_HS_in_frag"); - GlobalV::ofs_running << "\n SETUP THE DIVISION OF H/S MATRIX" << std::endl; - - // (1) calculate nrow, ncol, nloc. - if (GlobalV::KS_SOLVER=="genelpa" || GlobalV::KS_SOLVER=="hpseps" || GlobalV::KS_SOLVER=="scalpack" - || GlobalV::KS_SOLVER=="selinv" || GlobalV::KS_SOLVER=="scalapack_gvx") - { - GlobalV::ofs_running << " divide the H&S matrix using 2D block algorithms." << std::endl; + GlobalV::ofs_running << "\n SETUP THE DIVISION OF H/S MATRIX" << std::endl; + + // (1) calculate nrow, ncol, nloc. + if (GlobalV::KS_SOLVER=="genelpa" || GlobalV::KS_SOLVER=="hpseps" || GlobalV::KS_SOLVER=="scalpack" + || GlobalV::KS_SOLVER=="selinv" || GlobalV::KS_SOLVER=="scalapack_gvx") + { + GlobalV::ofs_running << " divide the H&S matrix using 2D block algorithms." << std::endl; #ifdef __MPI - // storage form of H and S matrices on each processor - // is determined in 'divide_HS_2d' subroutine - po.divide_HS_2d(DIAG_WORLD); + // storage form of H and S matrices on each processor + // is determined in 'divide_HS_2d' subroutine + po.divide_HS_2d(DIAG_WORLD); #else - ModuleBase::WARNING_QUIT("LCAO_Matrix::init","diago method is not ready."); + ModuleBase::WARNING_QUIT("LCAO_Matrix::init","diago method is not ready."); #endif } else @@ -89,93 +89,93 @@ void LCAO_Matrix::divide_HS_in_frag(const bool isGamma, Parallel_Orbitals &po) void LCAO_Matrix::allocate_HS_gamma(const long &nloc) { - ModuleBase::TITLE("LCAO_Matrix","allocate_HS_gamma"); + ModuleBase::TITLE("LCAO_Matrix","allocate_HS_gamma"); - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"nloc",nloc); - if(nloc==0) return; //mohan fix bug 2012-05-25 + ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"nloc",nloc); + if(nloc==0) return; //mohan fix bug 2012-05-25 - // because we initilize in the constructor function - // with dimension '1', so here we reconstruct these - // matrices - delete[] Sloc; - delete[] Hloc_fixed; - delete[] Hloc; - delete[] Sdiag; + // because we initilize in the constructor function + // with dimension '1', so here we reconstruct these + // matrices + delete[] Sloc; + delete[] Hloc_fixed; + delete[] Hloc; + delete[] Sdiag; - this->Sloc = new double[nloc]; - this->Hloc_fixed = new double[nloc]; - this->Hloc = new double[nloc]; - this->Sdiag = new double[nloc]; + this->Sloc = new double[nloc]; + this->Hloc_fixed = new double[nloc]; + this->Hloc = new double[nloc]; + this->Sdiag = new double[nloc]; - ModuleBase::GlobalFunc::ZEROS(Sloc,nloc); - ModuleBase::GlobalFunc::ZEROS(Hloc_fixed,nloc); - ModuleBase::GlobalFunc::ZEROS(Hloc,nloc); - ModuleBase::GlobalFunc::ZEROS(Sdiag,nloc); // mohan add 2021-01-30 + ModuleBase::GlobalFunc::ZEROS(Sloc,nloc); + ModuleBase::GlobalFunc::ZEROS(Hloc_fixed,nloc); + ModuleBase::GlobalFunc::ZEROS(Hloc,nloc); + ModuleBase::GlobalFunc::ZEROS(Sdiag,nloc); // mohan add 2021-01-30 - return; + return; } void LCAO_Matrix::allocate_HS_k(const long &nloc) { - ModuleBase::TITLE("LCAO_Matrix","allocate_HS_k"); - - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"nloc",nloc); - if(nloc==0) return; //mohan fix bug 2012-05-25 - - // because we initilize in the constructor function - // with dimension '1', so here we reconstruct these - // matrices - delete[] Sloc2; - delete[] Hloc_fixed2; - delete[] Hloc2; - delete[] Sdiag2; - - this->Sloc2 = new std::complex[nloc]; - this->Hloc_fixed2 = new std::complex[nloc]; - this->Hloc2 = new std::complex[nloc]; - this->Sdiag2 = new std::complex[nloc]; - - ModuleBase::GlobalFunc::ZEROS(Sloc2,nloc); - ModuleBase::GlobalFunc::ZEROS(Hloc_fixed2,nloc); - ModuleBase::GlobalFunc::ZEROS(Hloc2,nloc); - - return; + ModuleBase::TITLE("LCAO_Matrix","allocate_HS_k"); + + ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"nloc",nloc); + if(nloc==0) return; //mohan fix bug 2012-05-25 + + // because we initilize in the constructor function + // with dimension '1', so here we reconstruct these + // matrices + delete[] Sloc2; + delete[] Hloc_fixed2; + delete[] Hloc2; + delete[] Sdiag2; + + this->Sloc2 = new std::complex[nloc]; + this->Hloc_fixed2 = new std::complex[nloc]; + this->Hloc2 = new std::complex[nloc]; + this->Sdiag2 = new std::complex[nloc]; + + ModuleBase::GlobalFunc::ZEROS(Sloc2,nloc); + ModuleBase::GlobalFunc::ZEROS(Hloc_fixed2,nloc); + ModuleBase::GlobalFunc::ZEROS(Hloc2,nloc); + + return; } void LCAO_Matrix::allocate_HS_R(const int &nnR) { - if(GlobalV::NSPIN!=4) - { - delete[] HlocR; - delete[] SlocR; - delete[] Hloc_fixedR; - - this->HlocR = new double[nnR]; - this->SlocR = new double[nnR]; - this->Hloc_fixedR = new double[nnR]; - - ModuleBase::GlobalFunc::ZEROS(HlocR, nnR); - ModuleBase::GlobalFunc::ZEROS(SlocR, nnR); - ModuleBase::GlobalFunc::ZEROS(Hloc_fixedR, nnR); - } - else - { - delete[] HlocR_soc; - delete[] SlocR_soc; - delete[] Hloc_fixedR_soc; - - this->HlocR_soc = new std::complex[nnR]; - this->SlocR_soc = new std::complex[nnR]; - this->Hloc_fixedR_soc = new std::complex[nnR]; - - ModuleBase::GlobalFunc::ZEROS(HlocR_soc, nnR); - ModuleBase::GlobalFunc::ZEROS(SlocR_soc, nnR); - ModuleBase::GlobalFunc::ZEROS(Hloc_fixedR_soc, nnR); - - } + if(GlobalV::NSPIN!=4) + { + delete[] HlocR; + delete[] SlocR; + delete[] Hloc_fixedR; + + this->HlocR = new double[nnR]; + this->SlocR = new double[nnR]; + this->Hloc_fixedR = new double[nnR]; + + ModuleBase::GlobalFunc::ZEROS(HlocR, nnR); + ModuleBase::GlobalFunc::ZEROS(SlocR, nnR); + ModuleBase::GlobalFunc::ZEROS(Hloc_fixedR, nnR); + } + else + { + delete[] HlocR_soc; + delete[] SlocR_soc; + delete[] Hloc_fixedR_soc; + + this->HlocR_soc = new std::complex[nnR]; + this->SlocR_soc = new std::complex[nnR]; + this->Hloc_fixedR_soc = new std::complex[nnR]; + + ModuleBase::GlobalFunc::ZEROS(HlocR_soc, nnR); + ModuleBase::GlobalFunc::ZEROS(SlocR_soc, nnR); + ModuleBase::GlobalFunc::ZEROS(Hloc_fixedR_soc, nnR); + + } - return; + return; } //------------------------------------------------------ @@ -184,10 +184,10 @@ void LCAO_Matrix::allocate_HS_R(const int &nnR) // an input value 'v' //------------------------------------------------------ void LCAO_Matrix::set_HSgamma( - const int &iw1_all, // index i for atomic orbital (row) - const int &iw2_all, // index j for atomic orbital (column) - const double &v, // value for matrix element (i,j) - const char &dtype) // type of the matrix + const int &iw1_all, // index i for atomic orbital (row) + const int &iw2_all, // index j for atomic orbital (column) + const double &v, // value for matrix element (i,j) + const char &dtype) // type of the matrix { // use iw1_all and iw2_all to set Hloc // becareful! The ir and ic may be < 0 !!! @@ -195,36 +195,36 @@ void LCAO_Matrix::set_HSgamma( const int ic = GlobalC::ParaO.trace_loc_col[ iw2_all ]; //const int index = ir * ParaO.ncol + ic; - long index=0; + long index=0; - // save the matrix as column major format - if(GlobalV::KS_SOLVER=="genelpa" || GlobalV::KS_SOLVER=="scalapack_gvx") - { - index=ic*GlobalC::ParaO.nrow+ir; - } - else - { - index=ir*GlobalC::ParaO.ncol+ic; - } + // save the matrix as column major format + if(GlobalV::KS_SOLVER=="genelpa" || GlobalV::KS_SOLVER=="scalapack_gvx") + { + index=ic*GlobalC::ParaO.nrow+ir; + } + else + { + index=ir*GlobalC::ParaO.ncol+ic; + } - if( index >= GlobalC::ParaO.nloc) - { - std::cout << " iw1_all = " << iw1_all << std::endl; - std::cout << " iw2_all = " << iw2_all << std::endl; - std::cout << " ir = " << ir << std::endl; - std::cout << " ic = " << ic << std::endl; - std::cout << " index = " << index << std::endl; - std::cout << " GlobalC::ParaO.nloc = " << GlobalC::ParaO.nloc << std::endl; - ModuleBase::WARNING_QUIT("LCAO_Matrix","set_HSgamma"); - } - - //----------------------------------- - // dtype: type of the matrix. - // S : S matrix element. - // T : T matrix element. - // N : nonlocal H matrix element. - // L : local H matrix element. - //----------------------------------- + if( index >= GlobalC::ParaO.nloc) + { + std::cout << " iw1_all = " << iw1_all << std::endl; + std::cout << " iw2_all = " << iw2_all << std::endl; + std::cout << " ir = " << ir << std::endl; + std::cout << " ic = " << ic << std::endl; + std::cout << " index = " << index << std::endl; + std::cout << " GlobalC::ParaO.nloc = " << GlobalC::ParaO.nloc << std::endl; + ModuleBase::WARNING_QUIT("LCAO_Matrix","set_HSgamma"); + } + + //----------------------------------- + // dtype: type of the matrix. + // S : S matrix element. + // T : T matrix element. + // N : nonlocal H matrix element. + // L : local H matrix element. + //----------------------------------- if (dtype=='S') { this->Sloc[index] += v; @@ -248,33 +248,33 @@ void LCAO_Matrix::set_HSk(const int &iw1_all, const int &iw2_all, const std::com const int ir = GlobalC::ParaO.trace_loc_row[ iw1_all ]; const int ic = GlobalC::ParaO.trace_loc_col[ iw2_all ]; //const int index = ir * GlobalC::ParaO.ncol + ic; - long index; - if(GlobalV::KS_SOLVER=="genelpa" || GlobalV::KS_SOLVER=="scalapack_gvx") // save the matrix as column major format - { - index=ic*GlobalC::ParaO.nrow+ir; - } - else - { - index=ir*GlobalC::ParaO.ncol+ic; - } + long index; + if(GlobalV::KS_SOLVER=="genelpa" || GlobalV::KS_SOLVER=="scalapack_gvx") // save the matrix as column major format + { + index=ic*GlobalC::ParaO.nrow+ir; + } + else + { + index=ir*GlobalC::ParaO.ncol+ic; + } assert(index < GlobalC::ParaO.nloc); - if (dtype=='S')//overlap Hamiltonian. - { - this->Sloc2[index] += v; - } - else if (dtype=='T' || dtype=='N')// kinetic and nonlocal Hamiltonian. - { - this->Hloc_fixed2[index] += v; // because kinetic and nonlocal Hamiltonian matrices are already block-cycle staraged after caculated in lcao_nnr.cpp + if (dtype=='S')//overlap Hamiltonian. + { + this->Sloc2[index] += v; + } + else if (dtype=='T' || dtype=='N')// kinetic and nonlocal Hamiltonian. + { + this->Hloc_fixed2[index] += v; // because kinetic and nonlocal Hamiltonian matrices are already block-cycle staraged after caculated in lcao_nnr.cpp // this statement will not be used. - } - else if (dtype=='L') // Local potential Hamiltonian. - { - this->Hloc2[index] += v; - } - else - { - ModuleBase::WARNING_QUIT("LCAO_Matrix","set_HSk"); - } + } + else if (dtype=='L') // Local potential Hamiltonian. + { + this->Hloc2[index] += v; + } + else + { + ModuleBase::WARNING_QUIT("LCAO_Matrix","set_HSk"); + } return; } @@ -293,17 +293,17 @@ void LCAO_Matrix::set_force const int ir = GlobalC::ParaO.trace_loc_row[ iw1_all ]; const int ic = GlobalC::ParaO.trace_loc_col[ iw2_all ]; const long index = ir * GlobalC::ParaO.ncol + ic; - - if( index >= GlobalC::ParaO.nloc) - { - std::cout << " iw1_all = " << iw1_all << std::endl; - std::cout << " iw2_all = " << iw2_all << std::endl; - std::cout << " ir = " << ir << std::endl; - std::cout << " ic = " << ic << std::endl; - std::cout << " index = " << index << std::endl; - std::cout << " GlobalC::ParaO.nloc = " << GlobalC::ParaO.nloc << std::endl; - ModuleBase::WARNING_QUIT("LCAO_Matrix","set_force"); - } + + if( index >= GlobalC::ParaO.nloc) + { + std::cout << " iw1_all = " << iw1_all << std::endl; + std::cout << " iw2_all = " << iw2_all << std::endl; + std::cout << " ir = " << ir << std::endl; + std::cout << " ic = " << ic << std::endl; + std::cout << " index = " << index << std::endl; + std::cout << " GlobalC::ParaO.nloc = " << GlobalC::ParaO.nloc << std::endl; + ModuleBase::WARNING_QUIT("LCAO_Matrix","set_force"); + } if (dtype == 'S') { @@ -313,19 +313,19 @@ void LCAO_Matrix::set_force } else if (dtype == 'T') { - // notice, the sign is '-', minus. + // notice, the sign is '-', minus. this->DHloc_fixed_x[index] -= vx; this->DHloc_fixed_y[index] -= vy; this->DHloc_fixed_z[index] -= vz; } else if (dtype == 'N') - { - this->DHloc_fixed_x[index] += vx; - this->DHloc_fixed_y[index] += vy; - this->DHloc_fixed_z[index] += vz; - } + { + this->DHloc_fixed_x[index] += vx; + this->DHloc_fixed_y[index] += vy; + this->DHloc_fixed_z[index] += vz; + } - return; + return; } void LCAO_Matrix::set_stress @@ -344,240 +344,240 @@ void LCAO_Matrix::set_stress const int ic = GlobalC::ParaO.trace_loc_col[ iw2_all ]; const long index = ir * GlobalC::ParaO.ncol + ic; - if( index >= GlobalC::ParaO.nloc) - { - std::cout << " iw1_all = " << iw1_all << std::endl; - std::cout << " iw2_all = " << iw2_all << std::endl; - std::cout << " ir = " << ir << std::endl; - std::cout << " ic = " << ic << std::endl; - std::cout << " index = " << index << std::endl; - std::cout << " GlobalC::ParaO.nloc = " << GlobalC::ParaO.nloc << std::endl; - ModuleBase::WARNING_QUIT("LCAO_Matrix","set_stress"); - } + if( index >= GlobalC::ParaO.nloc) + { + std::cout << " iw1_all = " << iw1_all << std::endl; + std::cout << " iw2_all = " << iw2_all << std::endl; + std::cout << " ir = " << ir << std::endl; + std::cout << " ic = " << ic << std::endl; + std::cout << " index = " << index << std::endl; + std::cout << " GlobalC::ParaO.nloc = " << GlobalC::ParaO.nloc << std::endl; + ModuleBase::WARNING_QUIT("LCAO_Matrix","set_stress"); + } - if (dtype == 'S') - { - this->DSloc_11[index] += vx * dtau.x; - this->DSloc_12[index] += vx * dtau.y; - this->DSloc_13[index] += vx * dtau.z; - this->DSloc_22[index] += vy * dtau.y; - this->DSloc_23[index] += vy * dtau.z; - this->DSloc_33[index] += vz * dtau.z; - } - else if (dtype == 'T') - { - // notice, the sign is '-', minus. - this->DHloc_fixed_11[index] -= vx * dtau.x; - this->DHloc_fixed_12[index] -= vx * dtau.y; - this->DHloc_fixed_13[index] -= vx * dtau.z; - this->DHloc_fixed_22[index] -= vy * dtau.y; - this->DHloc_fixed_23[index] -= vy * dtau.z; - this->DHloc_fixed_33[index] -= vz * dtau.z; - } - else if (dtype == 'N') - { - this->DHloc_fixed_11[index] += vx * dtau.x; - this->DHloc_fixed_12[index] += vx * dtau.y; - this->DHloc_fixed_13[index] += vx * dtau.z; - this->DHloc_fixed_22[index] += vy * dtau.y; - this->DHloc_fixed_23[index] += vy * dtau.z; - this->DHloc_fixed_33[index] += vz * dtau.z; - } + if (dtype == 'S') + { + this->DSloc_11[index] += vx * dtau.x; + this->DSloc_12[index] += vx * dtau.y; + this->DSloc_13[index] += vx * dtau.z; + this->DSloc_22[index] += vy * dtau.y; + this->DSloc_23[index] += vy * dtau.z; + this->DSloc_33[index] += vz * dtau.z; + } + else if (dtype == 'T') + { + // notice, the sign is '-', minus. + this->DHloc_fixed_11[index] -= vx * dtau.x; + this->DHloc_fixed_12[index] -= vx * dtau.y; + this->DHloc_fixed_13[index] -= vx * dtau.z; + this->DHloc_fixed_22[index] -= vy * dtau.y; + this->DHloc_fixed_23[index] -= vy * dtau.z; + this->DHloc_fixed_33[index] -= vz * dtau.z; + } + else if (dtype == 'N') + { + this->DHloc_fixed_11[index] += vx * dtau.x; + this->DHloc_fixed_12[index] += vx * dtau.y; + this->DHloc_fixed_13[index] += vx * dtau.z; + this->DHloc_fixed_22[index] += vy * dtau.y; + this->DHloc_fixed_23[index] += vy * dtau.z; + this->DHloc_fixed_33[index] += vz * dtau.z; + } - return; + return; } void LCAO_Matrix::zeros_HSgamma(const char &mtype) { - if (mtype=='S') ModuleBase::GlobalFunc::ZEROS(Sloc,GlobalC::ParaO.nloc); - else if (mtype=='T') ModuleBase::GlobalFunc::ZEROS(Hloc_fixed,GlobalC::ParaO.nloc); - else if (mtype=='H') ModuleBase::GlobalFunc::ZEROS(Hloc,GlobalC::ParaO.nloc); - return; + if (mtype=='S') ModuleBase::GlobalFunc::ZEROS(Sloc,GlobalC::ParaO.nloc); + else if (mtype=='T') ModuleBase::GlobalFunc::ZEROS(Hloc_fixed,GlobalC::ParaO.nloc); + else if (mtype=='H') ModuleBase::GlobalFunc::ZEROS(Hloc,GlobalC::ParaO.nloc); + return; } void LCAO_Matrix::zeros_HSk(const char &mtype) { - if (mtype=='S') ModuleBase::GlobalFunc::ZEROS(Sloc2,GlobalC::ParaO.nloc); - else if (mtype=='T') ModuleBase::GlobalFunc::ZEROS(Hloc_fixed2,GlobalC::ParaO.nloc); - else if (mtype=='H') ModuleBase::GlobalFunc::ZEROS(Hloc2,GlobalC::ParaO.nloc); - return; + if (mtype=='S') ModuleBase::GlobalFunc::ZEROS(Sloc2,GlobalC::ParaO.nloc); + else if (mtype=='T') ModuleBase::GlobalFunc::ZEROS(Hloc_fixed2,GlobalC::ParaO.nloc); + else if (mtype=='H') ModuleBase::GlobalFunc::ZEROS(Hloc2,GlobalC::ParaO.nloc); + return; } void LCAO_Matrix::zeros_HSR(const char &mtype, const int &nnr) { - if(GlobalV::NSPIN!=4) - { - if (mtype=='S') ModuleBase::GlobalFunc::ZEROS(SlocR, nnr); - else if (mtype=='T') ModuleBase::GlobalFunc::ZEROS(Hloc_fixedR, nnr); - else if (mtype=='H') ModuleBase::GlobalFunc::ZEROS(HlocR, nnr); - } - else - { - if (mtype=='H') ModuleBase::GlobalFunc::ZEROS(this->HlocR_soc, nnr); - else if (mtype=='S') ModuleBase::GlobalFunc::ZEROS(this->SlocR_soc, nnr); - else if (mtype=='T') ModuleBase::GlobalFunc::ZEROS(this->Hloc_fixedR_soc, nnr); - } - return; + if(GlobalV::NSPIN!=4) + { + if (mtype=='S') ModuleBase::GlobalFunc::ZEROS(SlocR, nnr); + else if (mtype=='T') ModuleBase::GlobalFunc::ZEROS(Hloc_fixedR, nnr); + else if (mtype=='H') ModuleBase::GlobalFunc::ZEROS(HlocR, nnr); + } + else + { + if (mtype=='H') ModuleBase::GlobalFunc::ZEROS(this->HlocR_soc, nnr); + else if (mtype=='S') ModuleBase::GlobalFunc::ZEROS(this->SlocR_soc, nnr); + else if (mtype=='T') ModuleBase::GlobalFunc::ZEROS(this->Hloc_fixedR_soc, nnr); + } + return; } // Peize Lin add vtype='A' 2018-11-30 void LCAO_Matrix::print_HSk(const char &mtype, const char &vtype, const double &accuracy, std::ostream &os) { - ModuleBase::TITLE("LCAO_Matrix","print_HSk"); - if(mtype=='S') os << "Sloc2 matrix" << std::endl; - else if(mtype=='T') os << "Hloc_fixed2 matrix" << std::endl; - else if(mtype=='H') os << "Hloc2 matrix" << std::endl; - else - { - ModuleBase::WARNING_QUIT("LCAO_Matrix::print_HSk","Check input parameter: mtype."); - } + ModuleBase::TITLE("LCAO_Matrix","print_HSk"); + if(mtype=='S') os << "Sloc2 matrix" << std::endl; + else if(mtype=='T') os << "Hloc_fixed2 matrix" << std::endl; + else if(mtype=='H') os << "Hloc2 matrix" << std::endl; + else + { + ModuleBase::WARNING_QUIT("LCAO_Matrix::print_HSk","Check input parameter: mtype."); + } - if(vtype=='C') os << " Output norm." << std::endl; - else if(vtype=='R') os << " Output real part." << std::endl; - else if(vtype=='I') os << " Output imag part." << std::endl; - else if(vtype=='A') os << " Output std::complex." << std::endl; + if(vtype=='C') os << " Output norm." << std::endl; + else if(vtype=='R') os << " Output real part." << std::endl; + else if(vtype=='I') os << " Output imag part." << std::endl; + else if(vtype=='A') os << " Output std::complex." << std::endl; - os << std::setprecision(8) << std::endl; - for(int i=0; i v; - if(mtype=='S') v = Sloc2[index]; - else if(mtype=='T') v = Hloc_fixed2[index]; - else if(mtype=='H') v = Hloc2[index]; - auto threshold = [accuracy]( const double v ){ return abs(v)>accuracy ? v : 0.0; }; - os << '(' << threshold(v.real()) << ',' << threshold(v.imag()) << "\t"; - } - else - { - double v=-888.888;//wrong number - if(vtype=='R') - { - if(mtype=='S') v = Sloc2[index].real(); - else if(mtype=='T') v = Hloc_fixed2[index].real(); - else if(mtype=='H') v = Hloc2[index].real(); - } - else if(vtype=='C') - { - if(mtype=='S') v = sqrt( norm ( Sloc2[index] ) ); - else if(mtype=='T') v = sqrt( norm ( Hloc_fixed2[index] ) ); - else if(mtype=='H') v = sqrt( norm ( Hloc2[index] ) ); - } - else if(vtype=='I') - { - if(mtype=='S') v = Sloc2[index].imag(); - else if(mtype=='T') v = Hloc_fixed2[index].imag(); - else if(mtype=='H') v = Hloc2[index].imag(); - } - - if( abs(v) > accuracy ) - { - // os << std::setw(15) << v; - os << v << "\t"; - } - else - { - // os << std::setw(15) << "0"; - os << "0" << "\t"; - } - } - } - os << std::endl; - } - os << std::endl; - os << std::setprecision(6) << std::endl; - return; + os << std::setprecision(8) << std::endl; + for(int i=0; i v; + if(mtype=='S') v = Sloc2[index]; + else if(mtype=='T') v = Hloc_fixed2[index]; + else if(mtype=='H') v = Hloc2[index]; + auto threshold = [accuracy]( const double v ){ return abs(v)>accuracy ? v : 0.0; }; + os << '(' << threshold(v.real()) << ',' << threshold(v.imag()) << "\t"; + } + else + { + double v=-888.888;//wrong number + if(vtype=='R') + { + if(mtype=='S') v = Sloc2[index].real(); + else if(mtype=='T') v = Hloc_fixed2[index].real(); + else if(mtype=='H') v = Hloc2[index].real(); + } + else if(vtype=='C') + { + if(mtype=='S') v = sqrt( norm ( Sloc2[index] ) ); + else if(mtype=='T') v = sqrt( norm ( Hloc_fixed2[index] ) ); + else if(mtype=='H') v = sqrt( norm ( Hloc2[index] ) ); + } + else if(vtype=='I') + { + if(mtype=='S') v = Sloc2[index].imag(); + else if(mtype=='T') v = Hloc_fixed2[index].imag(); + else if(mtype=='H') v = Hloc2[index].imag(); + } + + if( abs(v) > accuracy ) + { + // os << std::setw(15) << v; + os << v << "\t"; + } + else + { + // os << std::setw(15) << "0"; + os << "0" << "\t"; + } + } + } + os << std::endl; + } + os << std::endl; + os << std::setprecision(6) << std::endl; + return; } void LCAO_Matrix::print_HSgamma(const char &mtype, std::ostream &os) { - ModuleBase::TITLE("Parallel_Orbitals","print_HSgamma"); + ModuleBase::TITLE("Parallel_Orbitals","print_HSgamma"); - GlobalV::ofs_running << " " << mtype << " matrix" << std::endl; - GlobalV::ofs_running << " nrow=" << GlobalC::ParaO.nrow << std::endl; - GlobalV::ofs_running << " ncol=" << GlobalC::ParaO.ncol << std::endl; - GlobalV::ofs_running << " element number = " << GlobalC::ParaO.ncol << std::endl; + GlobalV::ofs_running << " " << mtype << " matrix" << std::endl; + GlobalV::ofs_running << " nrow=" << GlobalC::ParaO.nrow << std::endl; + GlobalV::ofs_running << " ncol=" << GlobalC::ParaO.ncol << std::endl; + GlobalV::ofs_running << " element number = " << GlobalC::ParaO.ncol << std::endl; - if (mtype=='S') - { - os << std::setprecision(8); - os << " print Sloc" << std::endl; - for(int i=0; i 1.0e-8) - { - os << std::setw(15) << v; - } - else - { - os << std::setw(15) << "0"; - } - }//end j - os << std::endl; - }//end i - } - if (mtype=='T') - { - os << " print Hloc_fixed" << std::endl; - for(int i=0; i 1.0e-8) - { - os << std::setw(15) << v; - } - else - { - os << std::setw(15) << "0"; - } - }//end j - os << std::endl; - }//end i - } - if (mtype=='H') - { - os << " print Hloc" << std::endl; - for(int i=0; i 1.0e-8) - { - os << std::setw(15) << v; - } - else - { - os << std::setw(15) << "0"; - } - }//end j - os << std::endl; - }//end i - } + if (mtype=='S') + { + os << std::setprecision(8); + os << " print Sloc" << std::endl; + for(int i=0; i 1.0e-8) + { + os << std::setw(15) << v; + } + else + { + os << std::setw(15) << "0"; + } + }//end j + os << std::endl; + }//end i + } + if (mtype=='T') + { + os << " print Hloc_fixed" << std::endl; + for(int i=0; i 1.0e-8) + { + os << std::setw(15) << v; + } + else + { + os << std::setw(15) << "0"; + } + }//end j + os << std::endl; + }//end i + } + if (mtype=='H') + { + os << " print Hloc" << std::endl; + for(int i=0; i 1.0e-8) + { + os << std::setw(15) << v; + } + else + { + os << std::setw(15) << "0"; + } + }//end j + os << std::endl; + }//end i + } - return; + return; } // becareful! Update Hloc, we add new members to it. void LCAO_Matrix::update_Hloc(void) { - for (long i=0; i> **[R_x]; - SR_sparse = new std::map> **[R_x]; - for (int ix = 0; ix < R_x; ++ix) - { - HR_sparse[ix] = new std::map> *[R_y]; - SR_sparse[ix] = new std::map> *[R_y]; - for (int iy = 0; iy < R_y; ++iy) - { - HR_sparse[ix][iy] = new std::map>[R_z]; - SR_sparse[ix][iy] = new std::map>[R_z]; - } - } - } - else - { - HR_soc_sparse = new std::map>> **[R_x]; - SR_soc_sparse = new std::map>> **[R_x]; - for (int ix = 0; ix < R_x; ++ix) - { - HR_soc_sparse[ix] = new std::map>> *[R_y]; - SR_soc_sparse[ix] = new std::map>> *[R_y]; - for (int iy = 0; iy < R_y; ++iy) - { - HR_soc_sparse[ix][iy] = new std::map>>[R_z]; - SR_soc_sparse[ix][iy] = new std::map>>[R_z]; - } - } - } - - return; -} - void LCAO_Matrix::destroy_HS_R_sparse(void) { - ModuleBase::TITLE("LCAO_Matrix","destroy_HS_R_sparse"); + ModuleBase::TITLE("LCAO_Matrix","destroy_HS_R_sparse"); - int R_x = GlobalC::GridD.getCellX(); - int R_y = GlobalC::GridD.getCellY(); + if (GlobalV::NSPIN != 4) + { + std::map, std::map>> empty_HR_sparse_up; + std::map, std::map>> empty_HR_sparse_down; + std::map, std::map>> empty_SR_sparse; + HR_sparse[0].swap(empty_HR_sparse_up); + HR_sparse[1].swap(empty_HR_sparse_down); + SR_sparse.swap(empty_SR_sparse); + } + else + { + std::map, std::map>>> empty_HR_soc_sparse; + std::map, std::map>>> empty_SR_soc_sparse; + HR_soc_sparse.swap(empty_HR_soc_sparse); + SR_soc_sparse.swap(empty_SR_soc_sparse); + } - if (GlobalV::NSPIN != 4) - { - for (int ix = 0; ix < R_x; ++ix) - { - for (int iy = 0; iy < R_y; ++iy) - { - delete[] HR_sparse[ix][iy]; - delete[] SR_sparse[ix][iy]; - } - delete[] HR_sparse[ix]; - delete[] SR_sparse[ix]; - } - delete[] HR_sparse; - delete[] SR_sparse; - HR_sparse = nullptr; - SR_sparse = nullptr; - } - else - { - for (int ix = 0; ix < R_x; ++ix) - { - for (int iy = 0; iy < R_y; ++iy) - { - delete[] HR_soc_sparse[ix][iy]; - delete[] SR_soc_sparse[ix][iy]; - } - delete[] HR_soc_sparse[ix]; - delete[] SR_soc_sparse[ix]; - } - delete[] HR_soc_sparse; - delete[] SR_soc_sparse; - HR_soc_sparse = nullptr; - SR_soc_sparse = nullptr; - } + // 'all_R_coor' has a small memory requirement and does not need to be deleted. + // std::set> empty_all_R_coor; + // all_R_coor.swap(empty_all_R_coor); - return; + return; } diff --git a/source/src_lcao/LCAO_matrix.h b/source/src_lcao/LCAO_matrix.h index 45902b998ab..2c7127437b4 100644 --- a/source/src_lcao/LCAO_matrix.h +++ b/source/src_lcao/LCAO_matrix.h @@ -4,190 +4,199 @@ #include "../src_pw/tools.h" #include "../src_parallel/parallel_orbitals.h" +// add by jingan for map<> in 2021-12-2, will be deleted in the future +#include "../src_ri/abfs-vector3_order.h" + class LCAO_Matrix { - friend class energy; - friend class Mulliken_Charge; - - public: - - LCAO_Matrix(); - ~LCAO_Matrix(); - - void divide_HS_in_frag(const bool isGamma, Parallel_Orbitals &po); - - private: - - void allocate_HS_gamma(const long &nloc); - - void allocate_HS_k(const long &nloc); - - - public: - //------------------------------ - // H, S, Hfixed - // used in gamma only algorithm. - // thse matrix are used to - // diagonalize. - //------------------------------ - double* Hloc; - double* Sloc; - double* Hloc_fixed; - double* Sdiag; // used in pdiag_double.cpp - - //------------------------------ - // 1. Hamiltonian(vl), - // 2. overlap matrix Sloc2 - // 3. fixed (vna+T+Vnl) matrix. - // used in kpoint algorithm. - // these matrix are used to - // diagonalize. - //------------------------------ - std::complex *Hloc2; - std::complex *Sloc2; - std::complex *Hloc_fixed2; - std::complex *Sdiag2; // used in pdiag_double.cpp - //with soc, zhengdy-soc + friend class energy; + friend class Mulliken_Charge; + + public: + + LCAO_Matrix(); + ~LCAO_Matrix(); + + void divide_HS_in_frag(const bool isGamma, Parallel_Orbitals &po); + + private: + + void allocate_HS_gamma(const long &nloc); + + void allocate_HS_k(const long &nloc); + + + public: + //------------------------------ + // H, S, Hfixed + // used in gamma only algorithm. + // thse matrix are used to + // diagonalize. + //------------------------------ + double* Hloc; + double* Sloc; + double* Hloc_fixed; + double* Sdiag; // used in pdiag_double.cpp + + //------------------------------ + // 1. Hamiltonian(vl), + // 2. overlap matrix Sloc2 + // 3. fixed (vna+T+Vnl) matrix. + // used in kpoint algorithm. + // these matrix are used to + // diagonalize. + //------------------------------ + std::complex *Hloc2; + std::complex *Sloc2; + std::complex *Hloc_fixed2; + std::complex *Sdiag2; // used in pdiag_double.cpp + //with soc, zhengdy-soc /* ModuleBase::ComplexMatrix Hloc2_soc; - ModuleBase::ComplexMatrix Sloc2_soc; - ModuleBase::ComplexMatrix Hloc_fixed2_soc; - ModuleBase::ComplexMatrix Sdiag2_soc;*/ - - - //------------------------------ - // Store H(mu,nu') - // nu' : nu in near unitcell R. - // used in kpoint algorithm. - // these matrixed are used - // for 'folding_matrix' in lcao_nnr, - // HlocR -> Hloc2, - // SlocR -> Sloc2, - //------------------------------ - double* HlocR; - double* SlocR; - double* Hloc_fixedR; - - //with soc, zhengdy-soc - complex* HlocR_soc; - complex* SlocR_soc; - complex* Hloc_fixedR_soc; - - //LiuXh add 2019-07-15 - double ****Hloc_fixedR_tr; - double ****SlocR_tr; - double ****HR_tr; - - - complex ****Hloc_fixedR_tr_soc; - complex ****SlocR_tr_soc; - complex ****HR_tr_soc; - - // jingan add 2021-6-4 - // Sparse form of HR and SR, the format is [R_x][R_y][R_z][orbit_row][orbit_col] - std::map> ***HR_sparse; - std::map> ***SR_sparse; - std::map>> ***HR_soc_sparse; - std::map>> ***SR_soc_sparse; - - - //======================================== - // FORCE - //======================================== - - //----------------------------------------- - // force in LCAO - // used in gamma only algorithm. - //----------------------------------------- - double* DSloc_x; - double* DSloc_y; - double* DSloc_z; - - //----------------------------------------- - // force in LCAO - // used in k-points algorithm. - //----------------------------------------- - double* DSloc_Rx; - double* DSloc_Ry; - double* DSloc_Rz; - - //----------------------------------------- - // dT + part of dVNL - // used in gamma only algorithm. - //----------------------------------------- - double* DHloc_fixed_x; - double* DHloc_fixed_y; - double* DHloc_fixed_z; - - //----------------------------------------- - // dT + part of dVNL - // used in kpoint algorithm. - //----------------------------------------- - double* DHloc_fixedR_x; - double* DHloc_fixedR_y; - double* DHloc_fixedR_z; - - //---------------------------------------- - // r_mu - r_nu - //---------------------------------------- - - double* DH_r;//zhengdy added 2017-07 - - - double* stvnl11; - double* stvnl12; - double* stvnl13; - double* stvnl22; - double* stvnl23; - double* stvnl33; - - double* DSloc_11; - double* DSloc_12; - double* DSloc_13; - double* DSloc_22; - double* DSloc_23; - double* DSloc_33; - - double* DHloc_fixed_11; - double* DHloc_fixed_12; - double* DHloc_fixed_13; - double* DHloc_fixed_22; - double* DHloc_fixed_23; - double* DHloc_fixed_33; - - - void set_HSgamma(const int &iw1_all, const int &iw2_all, const double &v, const char &dtype); - void set_HSk(const int &iw1_all, const int &iw2_all, const std::complex &v, const char &dtype, const int spin = 0); - - void set_force (const int& iw1_all, const int& iw2_all, const double& vx, const double& vy, - const double& vz, const char &dtype); - void set_stress (const int& iw1_all, const int& iw2_all, const double& vx, const double& vy, - const double& vz, const char &dtype, const ModuleBase::Vector3 &dtau); - - void set_HR_tr(const int &Rx, const int &Ry, const int &Rz, const int &iw1_all, const int &iw2_all, const double &v); - void set_HR_tr_soc(const int &Rx, const int &Ry, const int &Rz, - const int &iw1_all, const int &iw2_all, const std::complex &v); //LiuXh add 2019-07-16 - - void zeros_HSgamma(const char &mtype); - void zeros_HSk(const char &mtype); - void zeros_HSR(const char &mtype, const int &nnr); - - void print_HSgamma(const char &mtype, std::ostream &os=std::cout); - void print_HSk(const char &mtype, const char &vtype = 'C', const double &accuracy = 1.0e-5, std::ostream &os=std::cout); - void update_Hloc(void); - void update_Hloc2(const int &ik); - - void allocate_HS_R(const int &nnr); - - void output_HSk(const char &mtype, std::string &fn); - //LiuXh add 2019-07-15 - void allocate_Hloc_fixedR_tr(void); - void allocate_HR_tr(void); - void allocate_SlocR_tr(void); - void destroy_Hloc_fixedR_tr(void); - - // jingan add 2021-6-4 - void allocate_HS_R_sparse(void); - void destroy_HS_R_sparse(void); + ModuleBase::ComplexMatrix Sloc2_soc; + ModuleBase::ComplexMatrix Hloc_fixed2_soc; + ModuleBase::ComplexMatrix Sdiag2_soc;*/ + + + //------------------------------ + // Store H(mu,nu') + // nu' : nu in near unitcell R. + // used in kpoint algorithm. + // these matrixed are used + // for 'folding_matrix' in lcao_nnr, + // HlocR -> Hloc2, + // SlocR -> Sloc2, + //------------------------------ + double* HlocR; + double* SlocR; + double* Hloc_fixedR; + + //with soc, zhengdy-soc + complex* HlocR_soc; + complex* SlocR_soc; + complex* Hloc_fixedR_soc; + + //LiuXh add 2019-07-15 + double ****Hloc_fixedR_tr; + double ****SlocR_tr; + double ****HR_tr; + + + complex ****Hloc_fixedR_tr_soc; + complex ****SlocR_tr_soc; + complex ****HR_tr_soc; + + // jingan add 2021-6-4, modify 2021-12-2 + // Sparse form of HR and SR, the format is [R_direct_coor][orbit_row][orbit_col] + + // For HR_sparse[2], when nspin=1, only 0 is valid, when nspin=2, 0 means spin up, 1 means spin down + std::map, std::map>> HR_sparse[2]; + std::map, std::map>> SR_sparse; + + // For nspin = 4 + std::map, std::map>>> HR_soc_sparse; + std::map, std::map>>> SR_soc_sparse; + + // Record all R direct coordinate information, even if HR or SR is a zero matrix + std::set> all_R_coor; + + + //======================================== + // FORCE + //======================================== + + //----------------------------------------- + // force in LCAO + // used in gamma only algorithm. + //----------------------------------------- + double* DSloc_x; + double* DSloc_y; + double* DSloc_z; + + //----------------------------------------- + // force in LCAO + // used in k-points algorithm. + //----------------------------------------- + double* DSloc_Rx; + double* DSloc_Ry; + double* DSloc_Rz; + + //----------------------------------------- + // dT + part of dVNL + // used in gamma only algorithm. + //----------------------------------------- + double* DHloc_fixed_x; + double* DHloc_fixed_y; + double* DHloc_fixed_z; + + //----------------------------------------- + // dT + part of dVNL + // used in kpoint algorithm. + //----------------------------------------- + double* DHloc_fixedR_x; + double* DHloc_fixedR_y; + double* DHloc_fixedR_z; + + //---------------------------------------- + // r_mu - r_nu + //---------------------------------------- + + double* DH_r;//zhengdy added 2017-07 + + + double* stvnl11; + double* stvnl12; + double* stvnl13; + double* stvnl22; + double* stvnl23; + double* stvnl33; + + double* DSloc_11; + double* DSloc_12; + double* DSloc_13; + double* DSloc_22; + double* DSloc_23; + double* DSloc_33; + + double* DHloc_fixed_11; + double* DHloc_fixed_12; + double* DHloc_fixed_13; + double* DHloc_fixed_22; + double* DHloc_fixed_23; + double* DHloc_fixed_33; + + + void set_HSgamma(const int &iw1_all, const int &iw2_all, const double &v, const char &dtype); + void set_HSk(const int &iw1_all, const int &iw2_all, const std::complex &v, const char &dtype, const int spin = 0); + + void set_force (const int& iw1_all, const int& iw2_all, const double& vx, const double& vy, + const double& vz, const char &dtype); + void set_stress (const int& iw1_all, const int& iw2_all, const double& vx, const double& vy, + const double& vz, const char &dtype, const ModuleBase::Vector3 &dtau); + + void set_HR_tr(const int &Rx, const int &Ry, const int &Rz, const int &iw1_all, const int &iw2_all, const double &v); + void set_HR_tr_soc(const int &Rx, const int &Ry, const int &Rz, + const int &iw1_all, const int &iw2_all, const std::complex &v); //LiuXh add 2019-07-16 + + void zeros_HSgamma(const char &mtype); + void zeros_HSk(const char &mtype); + void zeros_HSR(const char &mtype, const int &nnr); + + void print_HSgamma(const char &mtype, std::ostream &os=std::cout); + void print_HSk(const char &mtype, const char &vtype = 'C', const double &accuracy = 1.0e-5, std::ostream &os=std::cout); + void update_Hloc(void); + void update_Hloc2(const int &ik); + + void allocate_HS_R(const int &nnr); + + void output_HSk(const char &mtype, std::string &fn); + //LiuXh add 2019-07-15 + void allocate_Hloc_fixedR_tr(void); + void allocate_HR_tr(void); + void allocate_SlocR_tr(void); + void destroy_Hloc_fixedR_tr(void); + + // jingan add 2021-6-4, modify 2021-12-2 + void destroy_HS_R_sparse(void); }; diff --git a/source/src_lcao/LOOP_cell.cpp b/source/src_lcao/LOOP_cell.cpp index 00cc188e0e2..db645931efe 100644 --- a/source/src_lcao/LOOP_cell.cpp +++ b/source/src_lcao/LOOP_cell.cpp @@ -2,6 +2,7 @@ #include "LOOP_ions.h" #include "dftu.h" //Quxin add for DFT+U on 20201029 +#include "dmft.h" // delete in near future #include "../src_pw/global.h" @@ -63,6 +64,8 @@ void LOOP_cell::opt_cell(void) GlobalC::dftu.init(GlobalC::ucell, GlobalC::ParaO); } + if(INPUT.dft_plus_dmft) GlobalC::dmft.init(INPUT, GlobalC::ucell); + LOOP_ions ions; ions.opt_ions(); diff --git a/source/src_lcao/LOOP_ions.cpp b/source/src_lcao/LOOP_ions.cpp index 283e0b28b2c..cbc215bc7f0 100644 --- a/source/src_lcao/LOOP_ions.cpp +++ b/source/src_lcao/LOOP_ions.cpp @@ -17,6 +17,7 @@ #include "../src_pw/vdwd3.h" #include "../src_pw/vdwd2_parameters.h" #include "../src_pw/vdwd3_parameters.h" +#include "dmft.h" #ifdef __DEEPKS #include "LCAO_descriptor.h" //caoyu add 2021-07-26 #endif @@ -170,10 +171,20 @@ void LOOP_ions::opt_ions(void) GlobalC::pot.write_elecstat_pot(ssp.str(), ssp_ave.str()); //output 'Hartree + local pseudopot' } + if(INPUT.dft_plus_dmft) + { + // Output sparse overlap matrix S(R) + this->output_SR("outputs_to_DMFT/overlap_matrix/SR.csr"); + + // Output wave functions, bands, k-points information, and etc. + GlobalC::dmft.out_to_dmft(); + } + if(GlobalC::ParaO.out_hsR) { this->output_HS_R(); //LiuXh add 2019-07-15 } + //caoyu add 2021-03-31 #ifdef __DEEPKS if (GlobalV::out_descriptor) @@ -319,6 +330,7 @@ bool LOOP_ions::force_stress( if(IMM.get_converged() || (istep==GlobalV::NSTEP)) { + ModuleBase::timer::tick("LOOP_ions","force_stress"); return 1; // 1 means converged } else // ions are not converged @@ -334,10 +346,12 @@ bool LOOP_ions::force_stress( GlobalC::pot.init_pot( istep, GlobalC::pw.strucFac ); } } + ModuleBase::timer::tick("LOOP_ions","force_stress"); return 0; } else { + ModuleBase::timer::tick("LOOP_ions","force_stress"); return 1; } @@ -387,6 +401,7 @@ xiaohui modify 2014-08-09*/ converged_stress = LCM.get_converged(); if(converged_stress) { + ModuleBase::timer::tick("LOOP_ions","force_stress"); return 1; } else @@ -395,11 +410,13 @@ xiaohui modify 2014-08-09*/ GlobalC::pot.init_pot(stress_step, GlobalC::pw.strucFac); ++stress_step; + ModuleBase::timer::tick("LOOP_ions","force_stress"); return 0; } } else { + ModuleBase::timer::tick("LOOP_ions","force_stress"); return 1; } } @@ -429,6 +446,7 @@ xiaohui modify 2014-08-09*/ converged_stress = LCM.get_converged(); if(converged_stress) { + ModuleBase::timer::tick("LOOP_ions","force_stress"); return 1; } else @@ -437,11 +455,13 @@ xiaohui modify 2014-08-09*/ GlobalC::pot.init_pot(stress_step, GlobalC::pw.strucFac); ++stress_step; + ModuleBase::timer::tick("LOOP_ions","force_stress"); return 0; } } else { + ModuleBase::timer::tick("LOOP_ions","force_stress"); return 1; } @@ -459,18 +479,18 @@ xiaohui modify 2014-08-09*/ GlobalC::pot.init_pot( istep, GlobalC::pw.strucFac ); } ++force_step; + ModuleBase::timer::tick("LOOP_ions","force_stress"); return 0; } } else { + ModuleBase::timer::tick("LOOP_ions","force_stress"); return 1; } } - - return 0; - ModuleBase::timer::tick("LOOP_ions","force_stress"); + return 0; } void LOOP_ions::final_scf(void) @@ -565,3 +585,4 @@ void LOOP_ions::final_scf(void) return; } + diff --git a/source/src_lcao/LOOP_ions.h b/source/src_lcao/LOOP_ions.h index e494e16b8cc..50a2d4abb75 100644 --- a/source/src_lcao/LOOP_ions.h +++ b/source/src_lcao/LOOP_ions.h @@ -6,6 +6,8 @@ #include "../src_pw/charge_extra.h" #include "../src_ions/lattice_change_methods.h" +#include + class LOOP_ions { @@ -17,7 +19,14 @@ class LOOP_ions LOOP_elec LOE; void opt_ions(void); - void output_HS_R(void); //LiuXh add 2019-07-15 + void output_HS_R( + const std::string &SR_filename="data-SR-sparse_SPIN0.csr", + const std::string &HR_filename_up="data-HR-sparse_SPIN0.csr", + const std::string HR_filename_down="data-HR-sparse_SPIN1.csr", + const bool &binary=false, + const double &sparse_threshold=1e-10 + ); //LiuXh add 2019-07-15, modify in 2021-12-3 + void output_SR(const std::string &SR_filename, const bool &binary=false, const double &sparse_threshold=1e-10); private: diff --git a/source/src_lcao/dftu.cpp b/source/src_lcao/dftu.cpp index 83306740e8c..25b2a84952b 100644 --- a/source/src_lcao/dftu.cpp +++ b/source/src_lcao/dftu.cpp @@ -222,7 +222,7 @@ void DFTU::init( this->J_Yukawa.resize(cell.ntype); for(int it=0; itFk.at(it).resize(NL); @@ -246,7 +246,7 @@ void DFTU::init( // { // this->cal_slater_Fk(l, it); // this->cal_slater_UJ(it, l); - // } + // } } } } @@ -1437,31 +1437,28 @@ void DFTU::output() void DFTU::cal_eff_pot_mat_R_double(const int ispin, double* SR, double* HR) { - const char transN = 'N', transT = 'T'; - const int one_int = 1; - const double alpha = 1.0, beta = 0.0, one=1.0, half=0.5; - - for(int i=0; i VU(GlobalC::ParaO.nloc); this->cal_VU_pot_mat_real(ispin, 1, &VU[0]); - pdgemm_(&transN, &transN, - &GlobalV::NLOCAL, &GlobalV::NLOCAL, &GlobalV::NLOCAL, - &half, - ModuleBase::GlobalFunc::VECTOR_TO_PTR(VU), &one_int, &one_int, GlobalC::ParaO.desc, - SR, &one_int, &one_int, GlobalC::ParaO.desc, - &beta, - HR, &one_int, &one_int, GlobalC::ParaO.desc); - - for(int irc=0; irc* SR, std::complex* HR) { - const char transN = 'N', transT = 'T'; - const int one_int = 1; - const std::complex alpha(1.0,0.0), beta(0.0,0.0); - const std::complex zero(0.0,0.0), half(0.5,0.0), one(1.0,0.0); - - for(int i=0; i alpha(1.0,0.0), beta(0.0,0.0); + const std::complex zero(0.0,0.0), half(0.5,0.0), one(1.0,0.0); + + std::vector> VU(GlobalC::ParaO.nloc); + this->cal_VU_pot_mat_complex(ispin, 1, &VU[0]); + + pzgemm_(&transN, &transN, + &GlobalV::NLOCAL, &GlobalV::NLOCAL, &GlobalV::NLOCAL, + &half, + ModuleBase::GlobalFunc::VECTOR_TO_PTR(VU), &one_int, &one_int, GlobalC::ParaO.desc, + SR, &one_int, &one_int, GlobalC::ParaO.desc, + &beta, + HR, &one_int, &one_int, GlobalC::ParaO.desc); + + pzgemm_(&transN, &transN, + &GlobalV::NLOCAL, &GlobalV::NLOCAL, &GlobalV::NLOCAL, + &half, + SR, &one_int, &one_int, GlobalC::ParaO.desc, + ModuleBase::GlobalFunc::VECTOR_TO_PTR(VU), &one_int, &one_int, GlobalC::ParaO.desc, + &one, + HR, &one_int, &one_int, GlobalC::ParaO.desc); - std::vector> VU(GlobalC::ParaO.nloc); - this->cal_VU_pot_mat_complex(ispin, 1, &VU[0]); - - pzgemm_(&transN, &transN, - &GlobalV::NLOCAL, &GlobalV::NLOCAL, &GlobalV::NLOCAL, - &half, - ModuleBase::GlobalFunc::VECTOR_TO_PTR(VU), &one_int, &one_int, GlobalC::ParaO.desc, - SR, &one_int, &one_int, GlobalC::ParaO.desc, - &beta, - HR, &one_int, &one_int, GlobalC::ParaO.desc); - - for(int irc=0; irc* Sk) diff --git a/source/src_lcao/dftu.h b/source/src_lcao/dftu.h index c12e7b9c13b..61dda19107e 100644 --- a/source/src_lcao/dftu.h +++ b/source/src_lcao/dftu.h @@ -34,7 +34,7 @@ class DFTU : public DFTU_RELAX Parallel_Orbitals &po // parallel orbitals parameters ); - void folding_overlap_matrix(const int ik, std::complex* Sk); + static void folding_overlap_matrix(const int ik, std::complex* Sk); //calculate the local occupation number matrix void cal_occup_m_k(const int iter); diff --git a/source/src_lcao/dmft.cpp b/source/src_lcao/dmft.cpp new file mode 100644 index 00000000000..3253031978a --- /dev/null +++ b/source/src_lcao/dmft.cpp @@ -0,0 +1,414 @@ +#include "dmft.h" + +#include "../src_pw/klist.h" +#include "../module_base/global_variable.h" +#include "../src_pw/global.h" +#include "../src_io/write_HS.h" + +#include +#include +#include +#include +#include + +//tests +#include "dftu.h" + +namespace GlobalC +{ + ModuleDMFT::DFT_DMFT_interface dmft; +} + +namespace ModuleDMFT +{ + void DFT_DMFT_interface::init(Input& in, UnitCell_pseudo& cell) + { + ModuleBase::TITLE("DFT_DMFT_interface", "init"); + // Initialize some variables, e.g., U, J, and transfrom between iat, l, n, m and iwt + + if(GlobalV::GAMMA_ONLY_LOCAL) + { + std::cout << "WARNNING: DMFT does not support GAMMA_ONLY!!!" << std::endl; + std::exit(EXIT_FAILURE); + } + + this->U.resize(cell.ntype,0.0); + this->J.resize(cell.ntype,0.0); + this->corr_L.resize(cell.ntype, -1); + this->iatlnmipol2iwt.resize(cell.nat); + for(int it=0; itU[it] = in.hubbard_u[it]; + this->J[it] = in.hund_j[it]; + this->corr_L[it] = in.orbital_corr[it]; + + for(int ia=0; iaiatlnmipol2iwt.at(iat).resize(cell.atoms[it].nwl+1); + for(int L=0; L<=cell.atoms[it].nwl; L++) + { + this->iatlnmipol2iwt.at(iat).at(L).resize(cell.atoms[it].l_nchi[L]); + for(int n=0; niatlnmipol2iwt.at(iat).at(L).at(n).resize(2*L+1); + for(int m=0; m<2*L+1; m++) + this->iatlnmipol2iwt.at(iat).at(L).at(n).at(m).resize(GlobalV::NPOL); + } + } + + for(int iw=0; iwiatlnmipol2iwt[iat][l][n][m][ipol] = cell.itiaiw2iwt(it, ia, iw); + } + }//ia + }//it + + this->out_path = "outputs_to_DMFT/"; + + std::string commond1 = "test -d outputs_to_DMFT || mkdir outputs_to_DMFT"; + std::string commond2 = "test -d outputs_to_DMFT/overlap_matrix || mkdir outputs_to_DMFT/overlap_matrix"; + std::string commond3 = "test -d outputs_to_DMFT/KS_eigenvector || mkdir outputs_to_DMFT/KS_eigenvector"; + if(GlobalV::MY_RANK==0) + { + system(commond1.c_str()); + system(commond2.c_str()); + system(commond3.c_str()); + } + + // std::string test = "test -d overlap_matrix || mkdir overlap_matrix"; + // if(GlobalV::MY_RANK==0) + // { + // system(test.c_str()); + // } + + return; + } + + void DFT_DMFT_interface::out_to_dmft() + { + ModuleBase::TITLE("DFT_DMFT_interface", "out_to_dmft"); + + this->out_kvector(); + + this->out_k_weight(); + + this->out_correlated_atom_info(); + + this->out_eigen_vector(GlobalC::LOC.wfc_dm_2d.wfc_k); + + this->out_bands(GlobalC::wf.ekb, GlobalC::en.ef, GlobalC::CHR.nelec); + + // this->out_Sk(); + return; + } + + void DFT_DMFT_interface::out_k_weight() + { + // Output weight of k-points + ModuleBase::TITLE("DFT_DMFT_interface", "out_k_weight"); + + if(GlobalV::MY_RANK!=0) return; + + std::string file = this->out_path + "k_weight.dat"; + + double norm; + if(GlobalV::NSPIN==2 || GlobalV::NSPIN==4) norm = 1.0; + else if(GlobalV::NSPIN==1) norm = 2.0; + + std::ofstream ofs(file.c_str(), std::ios::out); + if (!ofs) + { + std::cout << "Fail to oepn " << file << std::endl; + std::exit(EXIT_FAILURE); + } + + int nks_tot = (int) GlobalC::kv.nks/GlobalV::NSPIN; + ofs << nks_tot << std::endl; + + for(int ik=0; ikout_path + "overlap_matrix/k_vector.dat"; + + std::ofstream ofs(file.c_str(), std::ios::out); + if (!ofs) + { + std::cout << "Fail to oepn " << file << std::endl; + std::exit(EXIT_FAILURE); + } + + const int nks_tot = GlobalV::NSPIN==2 ? (int)GlobalC::kv.nks/2 : GlobalC::kv.nks; + ofs << nks_tot << std::endl; + + for(int ik=0; ikout_path + "correlated_atoms.info"; + std::ofstream ofs(file.c_str(), std::ios::out); + if (!ofs) + { + std::cout << "Fail to oepn " << file << std::endl; + std::exit(EXIT_FAILURE); + } + + int atom_count = 0; + for(int it=0; itcorr_L[it] == -1) continue; + + for(int ia=0; ia-1.0e-2 && start_mag<1.0e-2) mag=0; + else if(start_mag<-1.0e-2) mag=-1; + else if(start_mag>1.0e-2) mag=1; + + ofs << "atom " << atom_count << std::endl; + ofs << "angular_moment " << this->corr_L[it] << std::endl; + ofs << std::setw(6) << std::fixed << std::setprecision(2) + << this->U[it]*ModuleBase::Ry_to_eV + << std::setw(6) << std::fixed << std::setprecision(2) + << this->J[it]*ModuleBase::Ry_to_eV + << std::setw(4) << mag << std::endl; + + for(int l=0; lcorr_L[it]) continue; + + const int N = GlobalC::ucell.atoms[it].l_nchi[l]; + + for(int n=0; niatlnmipol2iwt[iat][l][n][m][ipol] << std::endl; + } + }//end n + }//end l + + atom_count++; + }//end ia + }//end it + ofs.close(); + + return; + } + + int DFT_DMFT_interface::mag_num2m_index(const int m) + { + if(m==0) return 0; + else if(m>0) return 2*m-1; + else return -2*m; + } + + void DFT_DMFT_interface::out_eigen_vector( + const std::vector& wfc ) + { + //Output wave functions + ModuleBase::TITLE("DFT_DMFT_interface", "out_eigen_vector"); + + const int soc = GlobalV::NSPIN==4 ? 1 : 0; + const int nks_tot = GlobalV::NSPIN==2 ? (int)GlobalC::kv.nks/2 : GlobalC::kv.nks; + const int npsin_tmp = GlobalV::NSPIN==2 ? 2 : 1; + const std::complex zero(0.0,0.0); + + // GlobalV::ofs_running << "GlobalV::NLOCAL:" << GlobalV::NLOCAL + // << " GlobalC::ParaO.nrow:" << GlobalC::ParaO.nrow + // << " nb:" << wfc[0].nr + // << " GlobalC::ParaO.ncol:" << GlobalC::ParaO.ncol + // << " iw:" << wfc[0].nc << std::endl; + + for(int ik=0; ikout_path << "KS_eigenvector/eigenvector" << ik << ".dat"; + + std::ofstream ofs; + if(GlobalV::MY_RANK==0) ofs.open(ss.str().c_str(), std::ios::out); + + ofs << std::setw(2) << soc << std::endl; + if(GlobalV::NSPIN!=4)//non-soc + { + ofs << std::setw(2) << GlobalV::NSPIN + << std::setw(6) << GlobalV::NBANDS + << std::setw(6) << GlobalV::NLOCAL << std::endl; + } + + for(int is=0; is> wfc_iks(GlobalV::NLOCAL, zero); + + const int ib_local = GlobalC::ParaO.trace_loc_col[ib_global]; + + if(ib_local>=0) + for(int ir=0; ir> tmp = wfc_iks; + MPI_Allreduce(&tmp[0], &wfc_iks[0], GlobalV::NLOCAL, MPI_DOUBLE_COMPLEX, MPI_SUM, MPI_COMM_WORLD); + + for(int iw=0; iwout_path + "bands.dat"; + std::ofstream ofs(file.c_str(), std::ios::out); + if (!ofs) + { + std::cout << "Fail to oepn " << file << std::endl; + std::exit(EXIT_FAILURE); + } + + ofs << soc << std::endl; + ofs << std::setw(13) << std::fixed << std::setprecision(6) << Nelec + << std::setw(2) << nspin_tmp + << std::setw(6) << GlobalV::NBANDS + << std::setw(6) << nks_tot + << std::setw(16) << std::fixed << std::setprecision(6) << Ef/2.0 << std::endl; //Rydberg to Hartree + + for(int is=0; is zero(0.0,0.0); + + const int nks_tot = GlobalV::NSPIN==2 ? (int)GlobalC::kv.nks/2 : GlobalC::kv.nks; + + for(int ik=0; ik> Sk_loc(GlobalC::ParaO.nloc); + ModuleDFTU::DFTU::folding_overlap_matrix(ik, &Sk_loc[0]); + + std::vector> Sk_tmp(GlobalV::NLOCAL*GlobalV::NLOCAL, zero); + for(int ir=0; ir> Sk(GlobalV::NLOCAL*GlobalV::NLOCAL, zero); + MPI_Allreduce( &Sk_tmp[0], &Sk[0], GlobalV::NLOCAL*GlobalV::NLOCAL, + MPI_DOUBLE_COMPLEX, MPI_SUM, MPI_COMM_WORLD ); + + if(GlobalV::MY_RANK==0) + { + std::stringstream ss; + ss << "overlap_matrix/Sk" << ik << ".dat"; + std::ofstream ofs(ss.str().c_str(), std::ios::out); + + for(int ir=0; ir +#include + +namespace ModuleDMFT +{ + class DFT_DMFT_interface + { + public: + DFT_DMFT_interface(){;} + ~DFT_DMFT_interface(){;} + + public: + void init(Input& in, UnitCell_pseudo &cell); + void out_to_dmft(); + void out_kvector(); + void out_correlated_atom_info(); + void out_eigen_vector(const std::vector& wfc); + + static int mag_num2m_index(const int m); + + //TESTS + void out_Sk(); + + private: + void out_k_weight(); + void out_bands(double** ekb, const double Ef, const double Nelec); + + private: + std::string out_path; + + std::vector corr_L; //corr_L[it] + std::vector U; //U[it] + std::vector J; //J[it] + + std::vector>>>> iatlnmipol2iwt; //iatlnm2iwt[iat][l][n][m][ipol] + + }; +} + +namespace GlobalC +{ + extern ModuleDMFT::DFT_DMFT_interface dmft; +} + +#endif \ No newline at end of file diff --git a/source/src_lcao/gint_k.cpp b/source/src_lcao/gint_k.cpp index 20e29b63995..82097b5f043 100644 --- a/source/src_lcao/gint_k.cpp +++ b/source/src_lcao/gint_k.cpp @@ -9,21 +9,21 @@ Gint_k::Gint_k() { - ik_now = 0; - pvpR_alloc_flag = false; - spin_now = -1; // for a start value, must not equal 1,2 or 4. - reduced = true;// use reduced memory for H storage. + ik_now = 0; + pvpR_alloc_flag = false; + spin_now = -1; // for a start value, must not equal 1,2 or 4. + reduced = true;// use reduced memory for H storage. } Gint_k::~Gint_k() { - + } void Gint_k::reset_spin(const int &spin_now_in) { - this->spin_now = spin_now_in; - return; + this->spin_now = spin_now_in; + return; } @@ -31,106 +31,106 @@ void Gint_k::reset_spin(const int &spin_now_in) void Gint_k::allocate_pvpR(void) { - ModuleBase::TITLE("Gint_k","allocate_pvpR"); - - if(this->pvpR_alloc_flag) - { - return; //Liuxh add, 20181012 - ModuleBase::WARNING_QUIT("Gint_k::allocate_pvpR","pvpR has been allocated!"); - } - - // reduced = GlobalV::NURSE; - //xiaohui modify 2015-05-30 - //std::cout << " reduced algorithm for grid integration = " << reduced << std::endl; - - if(this->reduced) - { - // the number of matrix element is GlobalC::LNNR.nnrg. - this->pvpR_reduced = new double*[GlobalV::NSPIN]; - for(int is =0;ispvpR_reduced[is] = new double[GlobalC::LNNR.nnrg]; - ModuleBase::GlobalFunc::ZEROS( pvpR_reduced[is], GlobalC::LNNR.nnrg); - } - - double mem = ModuleBase::Memory::record("allocate_pvpR", "pvpR_reduced", GlobalC::LNNR.nnrg * GlobalV::NSPIN , "double"); + ModuleBase::TITLE("Gint_k","allocate_pvpR"); + + if(this->pvpR_alloc_flag) + { + return; //Liuxh add, 20181012 + ModuleBase::WARNING_QUIT("Gint_k::allocate_pvpR","pvpR has been allocated!"); + } + + // reduced = GlobalV::NURSE; + //xiaohui modify 2015-05-30 + //std::cout << " reduced algorithm for grid integration = " << reduced << std::endl; + + if(this->reduced) + { + // the number of matrix element is GlobalC::LNNR.nnrg. + this->pvpR_reduced = new double*[GlobalV::NSPIN]; + for(int is =0;ispvpR_reduced[is] = new double[GlobalC::LNNR.nnrg]; + ModuleBase::GlobalFunc::ZEROS( pvpR_reduced[is], GlobalC::LNNR.nnrg); + } + + double mem = ModuleBase::Memory::record("allocate_pvpR", "pvpR_reduced", GlobalC::LNNR.nnrg * GlobalV::NSPIN , "double"); + + if(GlobalV::OUT_LEVEL != "m") + { + GlobalV::ofs_running << " Memory of pvpR : " << mem << " MB" << std::endl; + } + + if( mem > 800 ) + { + GlobalV::ofs_warning << " memory for pvpR = " << mem << std::endl; + GlobalV::ofs_warning << " which is larger than 800 MB ! " << std::endl; + ModuleBase::WARNING_QUIT("Gint_k","allocate_pvpR"); + } + + } + else + { + double mem = ModuleBase::Memory::record("allocate_pvpR", "pvpR", GlobalC::GridT.lgd * GlobalC::GridT.nutot + * GlobalC::GridT.lgd * GlobalC::GridT.nutot , "double"); if(GlobalV::OUT_LEVEL != "m") - { - GlobalV::ofs_running << " Memory of pvpR : " << mem << " MB" << std::endl; - } + { + GlobalV::ofs_running << " Memory of pvpR : " << mem << " MB" << std::endl; + } if( mem > 800 ) { GlobalV::ofs_warning << " memory for pvpR = " << mem << std::endl; GlobalV::ofs_warning << " which is larger than 800 MB ! " << std::endl; - ModuleBase::WARNING_QUIT("Gint_k","allocate_pvpR"); - } - - } - else - { - double mem = ModuleBase::Memory::record("allocate_pvpR", "pvpR", GlobalC::GridT.lgd * GlobalC::GridT.nutot - * GlobalC::GridT.lgd * GlobalC::GridT.nutot , "double"); - - if(GlobalV::OUT_LEVEL != "m") - { - GlobalV::ofs_running << " Memory of pvpR : " << mem << " MB" << std::endl; - } - - if( mem > 800 ) - { - GlobalV::ofs_warning << " memory for pvpR = " << mem << std::endl; - GlobalV::ofs_warning << " which is larger than 800 MB ! " << std::endl; - ModuleBase::WARNING_QUIT("Gint_k","allocate_pvpR"); - } - - //---------------------------------------------- - // allocate the std::complex matrix !! - // nutot : total number of unitcells involved. - // this may be very large, at least - // 3*3*3 = 27. - //---------------------------------------------- - const int LDIM=GlobalC::GridT.lgd*GlobalC::GridT.nutot; - - this->pvpR_pool = new double[LDIM*LDIM]; - ModuleBase::GlobalFunc::ZEROS(pvpR_pool, LDIM*LDIM); - - this->pvpR = new double*[LDIM]; - for(int i=0; ipvpR_alloc_flag = true; - return; + ModuleBase::WARNING_QUIT("Gint_k","allocate_pvpR"); + } + + //---------------------------------------------- + // allocate the std::complex matrix !! + // nutot : total number of unitcells involved. + // this may be very large, at least + // 3*3*3 = 27. + //---------------------------------------------- + const int LDIM=GlobalC::GridT.lgd*GlobalC::GridT.nutot; + + this->pvpR_pool = new double[LDIM*LDIM]; + ModuleBase::GlobalFunc::ZEROS(pvpR_pool, LDIM*LDIM); + + this->pvpR = new double*[LDIM]; + for(int i=0; ipvpR_alloc_flag = true; + return; } void Gint_k::destroy_pvpR(void) { - ModuleBase::TITLE("Gint_k","destroy_pvpR"); - - if(!pvpR_alloc_flag) - { - ModuleBase::WARNING_QUIT("Gint_k::destroy_pvpR"," matrix has not been allocated yet!"); - } - - if(this->reduced) - { - for(int is =0;ispvpR_alloc_flag = false; - return; + ModuleBase::TITLE("Gint_k","destroy_pvpR"); + + if(!pvpR_alloc_flag) + { + ModuleBase::WARNING_QUIT("Gint_k::destroy_pvpR"," matrix has not been allocated yet!"); + } + + if(this->reduced) + { + for(int is =0;ispvpR_alloc_flag = false; + return; } @@ -140,691 +140,799 @@ void Gint_k::destroy_pvpR(void) // fold the * DM(R) to // calculate the force. void Gint_k::folding_force( - ModuleBase::matrix& fvl_dphi, - double* pvdpx, - double* pvdpy, - double* pvdpz) + ModuleBase::matrix& fvl_dphi, + double* pvdpx, + double* pvdpy, + double* pvdpz) { - ModuleBase::TITLE("Gint_k","folding_force"); - ModuleBase::timer::tick("Gint_k","folding_force"); + ModuleBase::TITLE("Gint_k","folding_force"); + ModuleBase::timer::tick("Gint_k","folding_force"); - //xiaohui modify 2013-12-17, test + //xiaohui modify 2013-12-17, test // assert(GlobalC::GridT.lgd > 0); //mohan add 2012-06-10 - // mohan add 2014-01-20 - const int lgd = GlobalC::GridT.lgd; - - double** ppx; - double** ppy; - double** ppz; - - if(GlobalC::GridT.lgd>0) - { - ppx = new double*[lgd]; - ppy = new double*[lgd]; - ppz = new double*[lgd]; - for(int i=0; i tau1, dtau; - for(int T1=0; T1na; ++I1) - { - const int iat = GlobalC::ucell.itia2iat(T1,I1); - if(GlobalC::GridT.in_this_processor[iat]) - { - assert( lgd > 0 ); - - const int start1 = GlobalC::ucell.itiaiw2iwt(T1, I1, 0); - // get the start positions of elements. - const int DM_start = GlobalC::LNNR.nlocstartg[iat]; - // get the coordinates of adjacent atoms. - tau1 = atom1->tau[I1]; - //GlobalC::GridD.Find_atom(tau1); - GlobalC::GridD.Find_atom(GlobalC::ucell, tau1, T1, I1); - // search for the adjacent atoms. - int nad = 0; - for (int ad = 0; ad < GlobalC::GridD.getAdjacentNum()+1; ++ad) - { - // get iat2 - const int T2 = GlobalC::GridD.getType(ad); - const int I2 = GlobalC::GridD.getNatom(ad); - const int iat2 = GlobalC::ucell.itia2iat(T2, I2); - if(GlobalC::GridT.in_this_processor[iat2]) - { - Atom* atom2 = &GlobalC::ucell.atoms[T2]; - dtau = GlobalC::GridD.getAdjacentTau(ad) - tau1; - double distance = dtau.norm() * GlobalC::ucell.lat0; - double rcut = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ORB.Phi[T2].getRcut(); - if(distance < rcut) - { - const int start2 = GlobalC::ucell.itiaiw2iwt(T2, I2, 0); - int ixxx = DM_start + GlobalC::LNNR.find_R2st[iat][nad]; - for(int iw=0; iwnw; iw++) - { - const int iw_all = start1+iw; - const int iw_local = GlobalC::GridT.trace_lo[iw_all]; - // iw1_lo - double *vijx = ppx[iw_local]; - double *vijy = ppy[iw_local]; - double *vijz = ppz[iw_local]; - - double *vRx = &pvdpx[ixxx]; //just fold R to normal matrix. - double *vRy = &pvdpy[ixxx]; - double *vRz = &pvdpz[ixxx]; - - int* iw2_lo = &GlobalC::GridT.trace_lo[start2]; - int* iw2_end = iw2_lo + atom2->nw; - - for(; iw2_lonw; - } - ++nad; - }//end distance=0) - { - //GlobalV::ofs_running << " i=" << i << " mug=" << mug << std::endl; - for(int j=0; j=0) - { - // if(mug 0) - { - //------------------------- - // delete the tmp matrix. - //------------------------- - for(int i=0; i0) + { + ppx = new double*[lgd]; + ppy = new double*[lgd]; + ppz = new double*[lgd]; + for(int i=0; i tau1, dtau; + for(int T1=0; T1na; ++I1) + { + const int iat = GlobalC::ucell.itia2iat(T1,I1); + if(GlobalC::GridT.in_this_processor[iat]) + { + assert( lgd > 0 ); + + const int start1 = GlobalC::ucell.itiaiw2iwt(T1, I1, 0); + // get the start positions of elements. + const int DM_start = GlobalC::LNNR.nlocstartg[iat]; + // get the coordinates of adjacent atoms. + tau1 = atom1->tau[I1]; + //GlobalC::GridD.Find_atom(tau1); + GlobalC::GridD.Find_atom(GlobalC::ucell, tau1, T1, I1); + // search for the adjacent atoms. + int nad = 0; + for (int ad = 0; ad < GlobalC::GridD.getAdjacentNum()+1; ++ad) + { + // get iat2 + const int T2 = GlobalC::GridD.getType(ad); + const int I2 = GlobalC::GridD.getNatom(ad); + const int iat2 = GlobalC::ucell.itia2iat(T2, I2); + if(GlobalC::GridT.in_this_processor[iat2]) + { + Atom* atom2 = &GlobalC::ucell.atoms[T2]; + dtau = GlobalC::GridD.getAdjacentTau(ad) - tau1; + double distance = dtau.norm() * GlobalC::ucell.lat0; + double rcut = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ORB.Phi[T2].getRcut(); + if(distance < rcut) + { + const int start2 = GlobalC::ucell.itiaiw2iwt(T2, I2, 0); + int ixxx = DM_start + GlobalC::LNNR.find_R2st[iat][nad]; + for(int iw=0; iwnw; iw++) + { + const int iw_all = start1+iw; + const int iw_local = GlobalC::GridT.trace_lo[iw_all]; + // iw1_lo + double *vijx = ppx[iw_local]; + double *vijy = ppy[iw_local]; + double *vijz = ppz[iw_local]; + + double *vRx = &pvdpx[ixxx]; //just fold R to normal matrix. + double *vRy = &pvdpy[ixxx]; + double *vRz = &pvdpz[ixxx]; + + int* iw2_lo = &GlobalC::GridT.trace_lo[start2]; + int* iw2_end = iw2_lo + atom2->nw; + + for(; iw2_lonw; + } + ++nad; + }//end distance=0) + { + //GlobalV::ofs_running << " i=" << i << " mug=" << mug << std::endl; + for(int j=0; j=0) + { + // if(mug 0) + { + //------------------------- + // delete the tmp matrix. + //------------------------- + for(int i=0; i * DM(R) to // calculate the stress. void Gint_k::folding_stress( - ModuleBase::matrix& fvl_dphi, - ModuleBase::matrix& svl_dphi, - double* pvdpx, - double* pvdpy, - double* pvdpz, - double* pvdp11, - double* pvdp22, - double* pvdp33, - double* pvdp12, - double* pvdp13, - double* pvdp23) + const bool isforce, + const bool isstress, + ModuleBase::matrix& fvl_dphi, + ModuleBase::matrix& svl_dphi, + double* pvdpx, + double* pvdpy, + double* pvdpz, + double* pvdp11, + double* pvdp22, + double* pvdp33, + double* pvdp12, + double* pvdp13, + double* pvdp23) { - ModuleBase::TITLE("Gint_k","folding_stress"); - ModuleBase::timer::tick("Gint_k","folding_stress"); - - const int lgd = GlobalC::GridT.lgd; - - double** ppx; - double** ppy; - double** ppz; - - double** pp11; - double** pp22; - double** pp33; - double** pp12; - double** pp13; - double** pp23; - - double r0[3],rt[3]; - - if(GlobalC::GridT.lgd>0) - { - ppx = new double*[lgd]; - ppy = new double*[lgd]; - ppz = new double*[lgd]; - - pp11 = new double*[lgd]; - pp22 = new double*[lgd]; - pp33 = new double*[lgd]; - pp12 = new double*[lgd]; - pp13 = new double*[lgd]; - pp23 = new double*[lgd]; - - for(int i=0; i tau1, dtau; - for(int T1=0; T1na; ++I1) - { - const int iat = GlobalC::ucell.itia2iat(T1,I1); - if(GlobalC::GridT.in_this_processor[iat]) - { - assert( lgd > 0 ); - - const int start1 = GlobalC::ucell.itiaiw2iwt(T1, I1, 0); - // get the start positions of elements. - const int DM_start = GlobalC::LNNR.nlocstartg[iat]; - // get the coordinates of adjacent atoms. - tau1 = atom1->tau[I1]; - //GlobalC::GridD.Find_atom(tau1); - GlobalC::GridD.Find_atom(GlobalC::ucell, tau1, T1, I1); - // search for the adjacent atoms. - int nad = 0; - for (int ad = 0; ad < GlobalC::GridD.getAdjacentNum()+1; ++ad) - { - // get iat2 - const int T2 = GlobalC::GridD.getType(ad); - const int I2 = GlobalC::GridD.getNatom(ad); - - const ModuleBase::Vector3 tau2 = GlobalC::GridD.getAdjacentTau(ad); - const int iat2 = GlobalC::ucell.itia2iat(T2, I2); - if(GlobalC::GridT.in_this_processor[iat2]) - { - Atom* atom2 = &GlobalC::ucell.atoms[T2]; - dtau = GlobalC::GridD.getAdjacentTau(ad) - tau1; - double distance = dtau.norm() * GlobalC::ucell.lat0; - double rcut = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ORB.Phi[T2].getRcut(); - if(distance < rcut) - { - const int start2 = GlobalC::ucell.itiaiw2iwt(T2, I2, 0); - int ixxx = DM_start + GlobalC::LNNR.find_R2st[iat][nad]; - for(int iw=0; iwnw; iw++) - { - const int iw_all = start1+iw; - const int iw_local = GlobalC::GridT.trace_lo[iw_all]; - // iw1_lo - double *vijx = ppx[iw_local]; - double *vijy = ppy[iw_local]; - double *vijz = ppz[iw_local]; - - double *vij11 = pp11[iw_local]; - double *vij22 = pp22[iw_local]; - double *vij33 = pp33[iw_local]; - double *vij12 = pp12[iw_local]; - double *vij13 = pp13[iw_local]; - double *vij23 = pp23[iw_local]; - - //just fold R to normal matrix. - double *vRx = &pvdpx[ixxx]; - double *vRy = &pvdpy[ixxx]; - double *vRz = &pvdpz[ixxx]; - - double *vR11 = &pvdp11[ixxx]; - double *vR22 = &pvdp22[ixxx]; - double *vR33 = &pvdp33[ixxx]; - double *vR12 = &pvdp12[ixxx]; - double *vR13 = &pvdp13[ixxx]; - double *vR23 = &pvdp23[ixxx]; - - - int* iw2_lo = &GlobalC::GridT.trace_lo[start2]; - int* iw2_end = iw2_lo + atom2->nw; - - for(; iw2_lonw; - } - ++nad; - }//end distance=0) - { - //GlobalV::ofs_running << " i=" << i << " mug=" << mug << std::endl; - for(int j=0; j=0) - { - const int index = 3*j; - tmp[index] = ppx[mug][nug]; - tmp[index+1] = ppy[mug][nug]; - tmp[index+2] = ppz[mug][nug]; - - const int index1 = 6*j; - tmp1[index1] = pp11[mug][nug]; - tmp1[index1+1] = pp22[mug][nug]; - tmp1[index1+2] = pp33[mug][nug]; - tmp1[index1+3] = pp12[mug][nug]; - tmp1[index1+4] = pp13[mug][nug]; - tmp1[index1+5] = pp23[mug][nug]; - - } - } - } - // collect the matrix after folding. - Parallel_Reduce::reduce_double_pool( tmp, GlobalV::NLOCAL*3 ); - Parallel_Reduce::reduce_double_pool( tmp1, GlobalV::NLOCAL*6 ); - for (int j=0; j 0) - { - //------------------------- - // delete the tmp matrix. - //------------------------- - for(int i=0; i0) + { + ppx = new double*[lgd]; + ppy = new double*[lgd]; + ppz = new double*[lgd]; + for(int i=0; i tau1, dtau; + for(int T1=0; T1na; ++I1) + { + const int iat = GlobalC::ucell.itia2iat(T1,I1); + if(GlobalC::GridT.in_this_processor[iat]) + { + assert( lgd > 0 ); + + const int start1 = GlobalC::ucell.itiaiw2iwt(T1, I1, 0); + // get the start positions of elements. + const int DM_start = GlobalC::LNNR.nlocstartg[iat]; + // get the coordinates of adjacent atoms. + tau1 = atom1->tau[I1]; + //GlobalC::GridD.Find_atom(tau1); + GlobalC::GridD.Find_atom(GlobalC::ucell, tau1, T1, I1); + // search for the adjacent atoms. + int nad = 0; + for (int ad = 0; ad < GlobalC::GridD.getAdjacentNum()+1; ++ad) + { + // get iat2 + const int T2 = GlobalC::GridD.getType(ad); + const int I2 = GlobalC::GridD.getNatom(ad); + + const ModuleBase::Vector3 tau2 = GlobalC::GridD.getAdjacentTau(ad); + const int iat2 = GlobalC::ucell.itia2iat(T2, I2); + if(GlobalC::GridT.in_this_processor[iat2]) + { + Atom* atom2 = &GlobalC::ucell.atoms[T2]; + dtau = GlobalC::GridD.getAdjacentTau(ad) - tau1; + double distance = dtau.norm() * GlobalC::ucell.lat0; + double rcut = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ORB.Phi[T2].getRcut(); + if(distance < rcut) + { + const int start2 = GlobalC::ucell.itiaiw2iwt(T2, I2, 0); + + //index for iteration below + const int* iw2_lo = &GlobalC::GridT.trace_lo[start2]; + const int* iw2_end = iw2_lo + atom2->nw; + + int ixxx = DM_start + GlobalC::LNNR.find_R2st[iat][nad]; + for(int iw=0; iwnw; iw++) + { + const int iw_all = start1+iw; + const int iw_local = GlobalC::GridT.trace_lo[iw_all]; + // iw1_lo + double *vijx = ppx[iw_local]; + double *vijy = ppy[iw_local]; + double *vijz = ppz[iw_local]; + + //just fold R to normal matrix. + double *vRx = &pvdpx[ixxx]; + double *vRy = &pvdpy[ixxx]; + double *vRz = &pvdpz[ixxx]; + + for(auto iteration=iw2_lo; iterationnw; + } + ++nad; + }//end distance=0) + { + //GlobalV::ofs_running << " i=" << i << " mug=" << mug << std::endl; + for(int j=0; j=0) + { + const int index = 3*j; + tmp[index] = ppx[mug][nug]; + tmp[index+1] = ppy[mug][nug]; + tmp[index+2] = ppz[mug][nug]; + } + } + } + // collect the matrix after folding. + Parallel_Reduce::reduce_double_pool( tmp, GlobalV::NLOCAL*3 ); + for (int j=0; j 0) + { + //------------------------- + // delete the tmp matrix. + //------------------------- + for(int i=0; i0) + { + pp11 = new double*[lgd]; + pp22 = new double*[lgd]; + pp33 = new double*[lgd]; + pp12 = new double*[lgd]; + pp13 = new double*[lgd]; + pp23 = new double*[lgd]; + for(int i=0; i tau1, dtau; + for(int T1=0; T1na; ++I1) + { + const int iat = GlobalC::ucell.itia2iat(T1,I1); + if(GlobalC::GridT.in_this_processor[iat]) + { + assert( lgd > 0 ); + + const int start1 = GlobalC::ucell.itiaiw2iwt(T1, I1, 0); + // get the start positions of elements. + const int DM_start = GlobalC::LNNR.nlocstartg[iat]; + // get the coordinates of adjacent atoms. + tau1 = atom1->tau[I1]; + //GlobalC::GridD.Find_atom(tau1); + GlobalC::GridD.Find_atom(GlobalC::ucell, tau1, T1, I1); + // search for the adjacent atoms. + int nad = 0; + for (int ad = 0; ad < GlobalC::GridD.getAdjacentNum()+1; ++ad) + { + // get iat2 + const int T2 = GlobalC::GridD.getType(ad); + const int I2 = GlobalC::GridD.getNatom(ad); + + const ModuleBase::Vector3 tau2 = GlobalC::GridD.getAdjacentTau(ad); + const int iat2 = GlobalC::ucell.itia2iat(T2, I2); + if(GlobalC::GridT.in_this_processor[iat2]) + { + Atom* atom2 = &GlobalC::ucell.atoms[T2]; + dtau = GlobalC::GridD.getAdjacentTau(ad) - tau1; + double distance2 = dtau.norm2() * pow(GlobalC::ucell.lat0, 2.0); + double rcut = GlobalC::ORB.Phi[T1].getRcut() + GlobalC::ORB.Phi[T2].getRcut(); + if(distance2 < pow(rcut,2.0)) + { + const int start2 = GlobalC::ucell.itiaiw2iwt(T2, I2, 0); + + //index for iteration below + const int* iw2_lo = &GlobalC::GridT.trace_lo[start2]; + const int* iw2_end = iw2_lo + atom2->nw; + + int ixxx = DM_start + GlobalC::LNNR.find_R2st[iat][nad]; + for(int iw=0; iwnw; iw++) + { + const int iw_all = start1+iw; + const int iw_local = GlobalC::GridT.trace_lo[iw_all]; + + double *vij11 = pp11[iw_local]; + double *vij22 = pp22[iw_local]; + double *vij33 = pp33[iw_local]; + double *vij12 = pp12[iw_local]; + double *vij13 = pp13[iw_local]; + double *vij23 = pp23[iw_local]; + + double *vR11 = &pvdp11[ixxx]; + double *vR22 = &pvdp22[ixxx]; + double *vR33 = &pvdp33[ixxx]; + double *vR12 = &pvdp12[ixxx]; + double *vR13 = &pvdp13[ixxx]; + double *vR23 = &pvdp23[ixxx]; + + for(auto iteration=iw2_lo; iterationnw; + } + ++nad; + }//end distance=0) + { + //GlobalV::ofs_running << " i=" << i << " mug=" << mug << std::endl; + for(int j=0; j=0) + { + const int index1 = 6*j; + tmp1[index1] = pp11[mug][nug]; + tmp1[index1+1] = pp22[mug][nug]; + tmp1[index1+2] = pp33[mug][nug]; + tmp1[index1+3] = pp12[mug][nug]; + tmp1[index1+4] = pp13[mug][nug]; + tmp1[index1+5] = pp23[mug][nug]; + + } + } + } + // collect the matrix after folding. + Parallel_Reduce::reduce_double_pool( tmp1, GlobalV::NLOCAL*6 ); + for (int j=0; j 0) + { + //------------------------- + // delete the tmp matrix. + //------------------------- + for(int i=0; i ? - // Because the (i,j) is different for T+Vnl and Vlocal - // The first part is due to 2D division of H and S matrix, - // The second part is due to real space division. - // - // here we construct a temporary matrix to store the - // matrix element < phi_0 | Vlocal | phi_R > - //################################################################# - this->ik_now = ik; - this->pvp = new std::complex*[GlobalC::GridT.lgd]; - for(int i=0; ipvp[i] = new std::complex[GlobalC::GridT.lgd]; - ModuleBase::GlobalFunc::ZEROS( this->pvp[i], GlobalC::GridT.lgd); - } - - if(!reduced) - { - ModuleBase::Vector3 dR; - double arg; - std::complex phase; - std::complex *pp1; - double *pp2; - int count; - for(int k=0; kik_now ] * dR) * ModuleBase::TWO_PI; - phase = std::complex(cos(arg), sin(arg)); - for(int i=0; ipvp[i]; - pp2 = this->pvpR[i+GlobalC::GridT.lgd*m]; - count = dimk; - for(int j=0; j tau1, dtau, dR; - for(int T1=0; T1 within range - // mohan note 2012-07-06 - if(distance < rcut) - { - const int start2 = GlobalC::ucell.itiaiw2iwt(T2, I2, 0); - - // calculate the distance between iat1 and iat2. - // ModuleBase::Vector3 dR = GlobalC::GridD.getAdjacentTau(ad) - tau1; - dR.x = GlobalC::GridD.getBox(ad).x; - dR.y = GlobalC::GridD.getBox(ad).y; - dR.z = GlobalC::GridD.getBox(ad).z; - - // calculate the phase factor exp(ikR). - const double arg = (GlobalC::kv.kvec_d[ this->ik_now ] * dR) * ModuleBase::TWO_PI; - std::complex phase = std::complex(cos(arg), sin(arg)); - int ixxx = DM_start + GlobalC::LNNR.find_R2st[iat][nad]; - for(int iw=0; iwnw; iw++) - { - // iw1_lo - std::complex *vij = this->pvp[GlobalC::GridT.trace_lo[start1+iw]]; - - - int* iw2_lo = &GlobalC::GridT.trace_lo[start2]; - int* iw2_end = iw2_lo + atom2->nw; - - // get the (R) Hamiltonian. - double *vijR = &pvpR_reduced[0][ixxx]; - // std::complex *vijR_soc = &pvpR_reduced_soc[ixxx]; - for(; iw2_lonw; - ++lgd; - } - - ++nad; - }// end distane ? + // Because the (i,j) is different for T+Vnl and Vlocal + // The first part is due to 2D division of H and S matrix, + // The second part is due to real space division. + // + // here we construct a temporary matrix to store the + // matrix element < phi_0 | Vlocal | phi_R > + //################################################################# + this->ik_now = ik; + this->pvp = new std::complex*[GlobalC::GridT.lgd]; + for(int i=0; ipvp[i] = new std::complex[GlobalC::GridT.lgd]; + ModuleBase::GlobalFunc::ZEROS( this->pvp[i], GlobalC::GridT.lgd); + } + + if(!reduced) + { + ModuleBase::Vector3 dR; + double arg; + std::complex phase; + std::complex *pp1; + double *pp2; + int count; + for(int k=0; kik_now ] * dR) * ModuleBase::TWO_PI; + phase = std::complex(cos(arg), sin(arg)); + for(int i=0; ipvp[i]; + pp2 = this->pvpR[i+GlobalC::GridT.lgd*m]; + count = dimk; + for(int j=0; j tau1, dtau, dR; + for(int T1=0; T1 within range + // mohan note 2012-07-06 + if(distance < rcut) + { + const int start2 = GlobalC::ucell.itiaiw2iwt(T2, I2, 0); + + // calculate the distance between iat1 and iat2. + // ModuleBase::Vector3 dR = GlobalC::GridD.getAdjacentTau(ad) - tau1; + dR.x = GlobalC::GridD.getBox(ad).x; + dR.y = GlobalC::GridD.getBox(ad).y; + dR.z = GlobalC::GridD.getBox(ad).z; + + // calculate the phase factor exp(ikR). + const double arg = (GlobalC::kv.kvec_d[ this->ik_now ] * dR) * ModuleBase::TWO_PI; + std::complex phase = std::complex(cos(arg), sin(arg)); + int ixxx = DM_start + GlobalC::LNNR.find_R2st[iat][nad]; + for(int iw=0; iwnw; iw++) + { + // iw1_lo + std::complex *vij = this->pvp[GlobalC::GridT.trace_lo[start1+iw]]; + + + int* iw2_lo = &GlobalC::GridT.trace_lo[start2]; + int* iw2_end = iw2_lo + atom2->nw; + + // get the (R) Hamiltonian. + double *vijR = &pvpR_reduced[0][ixxx]; + // std::complex *vijR_soc = &pvpR_reduced_soc[ixxx]; + for(; iw2_lonw; + ++lgd; + } + + ++nad; + }// end distane 1.0e-5 ) - { + for(int i=0; i 1.0e-5 ) + { // std::cout << " pvpR_reduced[" << i <<"] = " << pvpR_reduced[j] << std::endl; - } - } + } + } */ - } + } - //---------------------- - // Print the pvp matrix - //---------------------- + //---------------------- + // Print the pvp matrix + //---------------------- /* - std::cout << " pvp matrix:" << std::endl; - for(int i=0; i* tmp; - for (int i=0; i[GlobalV::NLOCAL]; - ModuleBase::GlobalFunc::ZEROS(tmp, GlobalV::NLOCAL); - const int mug = GlobalC::GridT.trace_lo[i]; - // if the row element is on this processor. - if (mug >= 0) - { - for (int j=0; j=0) - { - if (mug <= nug) - { - // pvp is symmetric, only half is calculated. - tmp[j] = this->pvp[mug][nug]; - } - else - { - // need to get elements from the other half. - // I have question on this! 2011-02-22 - tmp[j] = conj(this->pvp[nug][mug]); - } - } - } - } - // collect the matrix after folding. - Parallel_Reduce::reduce_complex_double_pool( tmp, GlobalV::NLOCAL ); - - //----------------------------------------------------- - // NOW! Redistribute the Hamiltonian matrix elements - // according to the HPSEPS's 2D distribution methods. - //----------------------------------------------------- - for (int j=0; j* tmp; + for (int i=0; i[GlobalV::NLOCAL]; + ModuleBase::GlobalFunc::ZEROS(tmp, GlobalV::NLOCAL); + const int mug = GlobalC::GridT.trace_lo[i]; + // if the row element is on this processor. + if (mug >= 0) + { + for (int j=0; j=0) + { + if (mug <= nug) + { + // pvp is symmetric, only half is calculated. + tmp[j] = this->pvp[mug][nug]; + } + else + { + // need to get elements from the other half. + // I have question on this! 2011-02-22 + tmp[j] = conj(this->pvp[nug][mug]); + } + } + } + } + // collect the matrix after folding. + Parallel_Reduce::reduce_complex_double_pool( tmp, GlobalV::NLOCAL ); + + //----------------------------------------------------- + // NOW! Redistribute the Hamiltonian matrix elements + // according to the HPSEPS's 2D distribution methods. + //----------------------------------------------------- + for (int j=0; jik_now = ik; + this->ik_now = ik; // std::complex** pvp_nc[4]; - for(int spin=0;spin<4;spin++) - { - pvp_nc[spin] = new std::complex*[GlobalC::GridT.lgd]; - for(int i=0; i[GlobalC::GridT.lgd]; - ModuleBase::GlobalFunc::ZEROS( this->pvp_nc[spin][i], GlobalC::GridT.lgd); - } - } - - if(!reduced) - { - ModuleBase::Vector3 dR; - double arg; - std::complex phase; - std::complex *pp1; - double *pp2; - int count; - for(int k=0; kik_now ] * dR) * ModuleBase::TWO_PI; - phase = std::complex(cos(arg), sin(arg)); - for(int i=0; ipvp_nc[0][i]; - pp2 = this->pvpR[i+GlobalC::GridT.lgd*m]; - count = dimk; - for(int j=0; j tau1, dtau, dR; - for(int T1=0; T1 within range - // mohan note 2012-07-06 - if(distance < rcut) - { - const int start2 = GlobalC::ucell.itiaiw2iwt(T2, I2, 0); - - // calculate the distance between iat1 and iat2. - // ModuleBase::Vector3 dR = GlobalC::GridD.getAdjacentTau(ad) - tau1; - dR.x = GlobalC::GridD.getBox(ad).x; - dR.y = GlobalC::GridD.getBox(ad).y; - dR.z = GlobalC::GridD.getBox(ad).z; - - // calculate the phase factor exp(ikR). - const double arg = (GlobalC::kv.kvec_d[ this->ik_now ] * dR) * ModuleBase::TWO_PI; - std::complex phase = std::complex(cos(arg), sin(arg)); - int ixxx = DM_start + GlobalC::LNNR.find_R2st[iat][nad]; - for(int iw=0; iwnw; iw++) - { - // iw1_lo - std::complex *vij[4]; - for(int spin=0;spin<4;spin++) - vij[spin] = this->pvp_nc[spin][GlobalC::GridT.trace_lo[start1]/GlobalV::NPOL + iw]; - - - int iw2_lo = GlobalC::GridT.trace_lo[start2]/GlobalV::NPOL; - int iw2_end = iw2_lo + atom2->nw; - - // get the (R) Hamiltonian. + for(int spin=0;spin<4;spin++) + { + pvp_nc[spin] = new std::complex*[GlobalC::GridT.lgd]; + for(int i=0; i[GlobalC::GridT.lgd]; + ModuleBase::GlobalFunc::ZEROS( this->pvp_nc[spin][i], GlobalC::GridT.lgd); + } + } + + if(!reduced) + { + ModuleBase::Vector3 dR; + double arg; + std::complex phase; + std::complex *pp1; + double *pp2; + int count; + for(int k=0; kik_now ] * dR) * ModuleBase::TWO_PI; + phase = std::complex(cos(arg), sin(arg)); + for(int i=0; ipvp_nc[0][i]; + pp2 = this->pvpR[i+GlobalC::GridT.lgd*m]; + count = dimk; + for(int j=0; j tau1, dtau, dR; + for(int T1=0; T1 within range + // mohan note 2012-07-06 + if(distance < rcut) + { + const int start2 = GlobalC::ucell.itiaiw2iwt(T2, I2, 0); + + // calculate the distance between iat1 and iat2. + // ModuleBase::Vector3 dR = GlobalC::GridD.getAdjacentTau(ad) - tau1; + dR.x = GlobalC::GridD.getBox(ad).x; + dR.y = GlobalC::GridD.getBox(ad).y; + dR.z = GlobalC::GridD.getBox(ad).z; + + // calculate the phase factor exp(ikR). + const double arg = (GlobalC::kv.kvec_d[ this->ik_now ] * dR) * ModuleBase::TWO_PI; + std::complex phase = std::complex(cos(arg), sin(arg)); + int ixxx = DM_start + GlobalC::LNNR.find_R2st[iat][nad]; + for(int iw=0; iwnw; iw++) + { + // iw1_lo + std::complex *vij[4]; + for(int spin=0;spin<4;spin++) + vij[spin] = this->pvp_nc[spin][GlobalC::GridT.trace_lo[start1]/GlobalV::NPOL + iw]; + + + int iw2_lo = GlobalC::GridT.trace_lo[start2]/GlobalV::NPOL; + int iw2_end = iw2_lo + atom2->nw; + + // get the (R) Hamiltonian. // std::complex *vijR_soc = &pvpR_reduced_soc[ixxx]; - double *vijR[4]; - for(int spin = 0;spin<4;spin++) - { - vijR[spin] = &pvpR_reduced[spin][ixxx]; - } - for(; iw2_lonw; - ++lgd; - } - - ++nad; - }// end distanenw; + ++lgd; + } + + ++nad; + }// end distane 1.0e-5 ) - { + for(int i=0; i 1.0e-5 ) + { // std::cout << " pvpR_reduced[" << i <<"] = " << pvpR_reduced[j] << std::endl; - } - } + } + } */ - } + } - //---------------------- - // Print the pvp matrix - //---------------------- + //---------------------- + // Print the pvp matrix + //---------------------- /* - std::cout << " pvp matrix:" << std::endl; - for(int i=0; i* tmp; - for (int i=0; i[GlobalV::NLOCAL]; - ModuleBase::GlobalFunc::ZEROS(tmp, GlobalV::NLOCAL); - const int mug = GlobalC::GridT.trace_lo[i]; - const int mug0 = mug/GlobalV::NPOL; - // if the row element is on this processor. - if (mug >= 0) - { - for (int j=0; j=0) - { - if (mug <= nug) - { - // pvp is symmetric, only half is calculated. - //int spin=0; - if(i%2==0&&j%2==0) - { - //spin = 0; - tmp[j] = this->pvp_nc[0][mug0][nug0]+this->pvp_nc[3][mug0][nug0]; - } - else if(i%2==1&&j%2==1) - { - //spin = 3; - tmp[j] = this->pvp_nc[0][mug0][nug0]-this->pvp_nc[3][mug0][nug0]; - } - else if(i%2==0&&j%2==1) - { - // spin = 1; - if(!GlobalV::DOMAG) tmp[j] = 0; - else tmp[j] = this->pvp_nc[1][mug0][nug0] - std::complex(0.0,1.0) * this->pvp_nc[2][mug0][nug0]; - } - else if(i%2==1&&j%2==0) - { - //spin = 2; - if(!GlobalV::DOMAG) tmp[j] = 0; - else tmp[j] = this->pvp_nc[1][mug0][nug0] + std::complex(0.0,1.0) * this->pvp_nc[2][mug0][nug0]; - } - else - { - ModuleBase::WARNING_QUIT("Gint_k::folding_vl_k_nc","index is wrong!"); - } - //tmp[j] = this->pvp[spin][mug][nug]; - } - else - { - // need to get elements from the other half. - // I have question on this! 2011-02-22 - if(i%2==0&&j%2==0) - { - //spin = 0; - tmp[j] = conj(this->pvp_nc[0][nug0][mug0]+this->pvp_nc[3][nug0][mug0]); - } - else if(i%2==1&&j%2==1) - { - //spin = 3; - tmp[j] = conj(this->pvp_nc[0][nug0][mug0]-this->pvp_nc[3][nug0][mug0]); - } - else if(i%2==1&&j%2==0) - { - // spin = 1; - if(!GlobalV::DOMAG) tmp[j] = 0; - else tmp[j] = conj(this->pvp_nc[1][nug0][mug0] - std::complex(0.0,1.0) * this->pvp_nc[2][nug0][mug0]); - } - else if(i%2==0&&j%2==1) - { - //spin = 2; - if(!GlobalV::DOMAG) tmp[j] = 0; - else tmp[j] = conj(this->pvp_nc[1][nug0][mug0] + std::complex(0.0,1.0) * this->pvp_nc[2][nug0][mug0]); - } - else - { - ModuleBase::WARNING_QUIT("Gint_k::folding_vl_k_nc","index is wrong!"); - } - //tmp[j] = conj(this->pvp[spin][nug][mug]); - - } - } - } - } - // collect the matrix after folding. - Parallel_Reduce::reduce_complex_double_pool( tmp, GlobalV::NLOCAL ); - - //----------------------------------------------------- - // NOW! Redistribute the Hamiltonian matrix elements - // according to the HPSEPS's 2D distribution methods. - //----------------------------------------------------- - for (int j=0; jpvp_nc[spin][i]; - } - delete[] this->pvp_nc[spin]; - } - ModuleBase::timer::tick("Gint_k","Distri"); - - ModuleBase::timer::tick("Gint_k","folding_vl_k_nc"); - return; + std::cout << " pvp matrix:" << std::endl; + for(int i=0; i* tmp; + for (int i=0; i[GlobalV::NLOCAL]; + ModuleBase::GlobalFunc::ZEROS(tmp, GlobalV::NLOCAL); + const int mug = GlobalC::GridT.trace_lo[i]; + const int mug0 = mug/GlobalV::NPOL; + // if the row element is on this processor. + if (mug >= 0) + { + for (int j=0; j=0) + { + if (mug <= nug) + { + // pvp is symmetric, only half is calculated. + //int spin=0; + if(i%2==0&&j%2==0) + { + //spin = 0; + tmp[j] = this->pvp_nc[0][mug0][nug0]+this->pvp_nc[3][mug0][nug0]; + } + else if(i%2==1&&j%2==1) + { + //spin = 3; + tmp[j] = this->pvp_nc[0][mug0][nug0]-this->pvp_nc[3][mug0][nug0]; + } + else if(i%2==0&&j%2==1) + { + // spin = 1; + if(!GlobalV::DOMAG) tmp[j] = 0; + else tmp[j] = this->pvp_nc[1][mug0][nug0] - std::complex(0.0,1.0) * this->pvp_nc[2][mug0][nug0]; + } + else if(i%2==1&&j%2==0) + { + //spin = 2; + if(!GlobalV::DOMAG) tmp[j] = 0; + else tmp[j] = this->pvp_nc[1][mug0][nug0] + std::complex(0.0,1.0) * this->pvp_nc[2][mug0][nug0]; + } + else + { + ModuleBase::WARNING_QUIT("Gint_k::folding_vl_k_nc","index is wrong!"); + } + //tmp[j] = this->pvp[spin][mug][nug]; + } + else + { + // need to get elements from the other half. + // I have question on this! 2011-02-22 + if(i%2==0&&j%2==0) + { + //spin = 0; + tmp[j] = conj(this->pvp_nc[0][nug0][mug0]+this->pvp_nc[3][nug0][mug0]); + } + else if(i%2==1&&j%2==1) + { + //spin = 3; + tmp[j] = conj(this->pvp_nc[0][nug0][mug0]-this->pvp_nc[3][nug0][mug0]); + } + else if(i%2==1&&j%2==0) + { + // spin = 1; + if(!GlobalV::DOMAG) tmp[j] = 0; + else tmp[j] = conj(this->pvp_nc[1][nug0][mug0] - std::complex(0.0,1.0) * this->pvp_nc[2][nug0][mug0]); + } + else if(i%2==0&&j%2==1) + { + //spin = 2; + if(!GlobalV::DOMAG) tmp[j] = 0; + else tmp[j] = conj(this->pvp_nc[1][nug0][mug0] + std::complex(0.0,1.0) * this->pvp_nc[2][nug0][mug0]); + } + else + { + ModuleBase::WARNING_QUIT("Gint_k::folding_vl_k_nc","index is wrong!"); + } + //tmp[j] = conj(this->pvp[spin][nug][mug]); + + } + } + } + } + // collect the matrix after folding. + Parallel_Reduce::reduce_complex_double_pool( tmp, GlobalV::NLOCAL ); + + //----------------------------------------------------- + // NOW! Redistribute the Hamiltonian matrix elements + // according to the HPSEPS's 2D distribution methods. + //----------------------------------------------------- + for (int j=0; jpvp_nc[spin][i]; + } + delete[] this->pvp_nc[spin]; + } + ModuleBase::timer::tick("Gint_k","Distri"); + + ModuleBase::timer::tick("Gint_k","folding_vl_k_nc"); + return; } void Gint_k::set_ijk_atom( - const int &grid_index, - const int &size, - double*** psir_ylm, - double*** dr, - bool** cal_flag, - double** distance, - const double &delta_r) + const int &grid_index, + const int &size, + double*** psir_ylm, + double*** dr, + bool** cal_flag, + double** distance, + const double &delta_r) { - const Numerical_Orbital_Lm* pointer; - double mt[3]; - for (int id=0; id ylma; - ModuleBase::Ylm::sph_harm ( GlobalC::ucell.atoms[it].nwl, - dr[ib][id][0] / distance[ib][id], - dr[ib][id][1] / distance[ib][id], - dr[ib][id][2] / distance[ib][id], - ylma); - - // these parameters are about interpolation - // because once we know the distance from atom to grid point, - // we can get the parameters we need to do interpolation and - // store them first!! these can save a lot of effort. - const double position = distance[ib][id] / delta_r; - - const int ip = static_cast(position); - - const double dx = position - ip; - const double dx2 = dx * dx; - const double dx3 = dx2 * dx; - - const double c3 = 3.0*dx2-2.0*dx3; - const double c1 = 1.0-c3; - const double c2 = (dx-2.0*dx2+dx3)*delta_r; - const double c4 = (dx3-dx2)*delta_r; - - Atom* atom1 = &GlobalC::ucell.atoms[it]; - double tmp=0.0;//mohan fix bug 2011-05-04 - for (int iw=0; iw< atom1->nw; iw++) - { - if ( atom1->iw2_new[iw] ) - { - pointer = &GlobalC::ORB.Phi[it].PhiLN( - atom1->iw2l[iw], - atom1->iw2n[iw]); - - // Efficient!! to get the orbital value at this point. - tmp = c1*pointer->psi_uniform[ip] - + c2*pointer->dpsi_uniform[ip] - + c3*pointer->psi_uniform[ip+1] - + c4*pointer->dpsi_uniform[ip+1]; - } - psir_ylm[ib][id][iw] = tmp * ylma[atom1->iw2_ylm[iw]]; - }// end iw. - }//end ib - }// int id - return; + const Numerical_Orbital_Lm* pointer; + double mt[3]; + for (int id=0; id ylma; + ModuleBase::Ylm::sph_harm ( GlobalC::ucell.atoms[it].nwl, + dr[ib][id][0] / distance[ib][id], + dr[ib][id][1] / distance[ib][id], + dr[ib][id][2] / distance[ib][id], + ylma); + + // these parameters are about interpolation + // because once we know the distance from atom to grid point, + // we can get the parameters we need to do interpolation and + // store them first!! these can save a lot of effort. + const double position = distance[ib][id] / delta_r; + + const int ip = static_cast(position); + + const double dx = position - ip; + const double dx2 = dx * dx; + const double dx3 = dx2 * dx; + + const double c3 = 3.0*dx2-2.0*dx3; + const double c1 = 1.0-c3; + const double c2 = (dx-2.0*dx2+dx3)*delta_r; + const double c4 = (dx3-dx2)*delta_r; + + Atom* atom1 = &GlobalC::ucell.atoms[it]; + double tmp=0.0;//mohan fix bug 2011-05-04 + for (int iw=0; iw< atom1->nw; iw++) + { + if ( atom1->iw2_new[iw] ) + { + pointer = &GlobalC::ORB.Phi[it].PhiLN( + atom1->iw2l[iw], + atom1->iw2n[iw]); + + // Efficient!! to get the orbital value at this point. + tmp = c1*pointer->psi_uniform[ip] + + c2*pointer->dpsi_uniform[ip] + + c3*pointer->psi_uniform[ip+1] + + c4*pointer->dpsi_uniform[ip+1]; + } + psir_ylm[ib][id][iw] = tmp * ylma[atom1->iw2_ylm[iw]]; + }// end iw. + }//end ib + }// int id + return; } @@ -1516,57 +1624,57 @@ void Gint_k::cal_vlocal_R(const int current_spin) //double *vijR = &pvpR_reduced[ixxx]; double *vijR = &pvpR_reduced[current_spin][ixxx]; - for(int iw2=0;iw2nw * GlobalV::NPOL; iw2++) - { + for(int iw2=0;iw2nw * GlobalV::NPOL; iw2++) + { double *HlocR; std::complex *HlocR_soc; if(GlobalV::NSPIN!=4) HlocR = &pvpR_tr[R_x][R_y][R_z][GlobalC::GridT.trace_lo[start1+iw]][GlobalC::GridT.trace_lo[start2+iw2]]; - else HlocR_soc = &pvpR_tr_soc[R_x][R_y][R_z][GlobalC::GridT.trace_lo[start1+iw]][GlobalC::GridT.trace_lo[start2+iw2]]; - const int nw = atom2->nw; - const int mug0 = iw/GlobalV::NPOL; - const int nug0 = iw2/GlobalV::NPOL; - const int iw_nowg = ixxx + mug0*nw + nug0; - const int iw_nowg1 = ixxx + nug0*nw + mug0; - if(GlobalV::NSPIN==4) - { - - // if the col element is on this processor. - - // pvp is symmetric, only half is calculated. - //int spin=0; - if(iw%2==0&&iw2%2==0) - { - //spin = 0; - HlocR_soc[0] = std::complex(1.0,0.0) * pvpR_reduced[0][iw_nowg] + std::complex(1.0,0.0) * pvpR_reduced[3][iw_nowg]; - } - else if(iw%2==1&&iw2%2==1) - { - //spin = 3; - HlocR_soc[0] = std::complex(1.0,0.0) * pvpR_reduced[0][iw_nowg] - std::complex(1.0,0.0) * pvpR_reduced[3][iw_nowg]; - } - else if(iw%2==0&&iw2%2==1) - { - // spin = 1; - if(!GlobalV::DOMAG) HlocR_soc[0] = std::complex(0.0,0.0); - else HlocR_soc[0] = pvpR_reduced[1][iw_nowg] - std::complex(0.0,1.0) * pvpR_reduced[2][iw_nowg]; - } - else if(iw%2==1&&iw2%2==0) - { - //spin = 2; - if(!GlobalV::DOMAG) HlocR_soc[0] = std::complex(0.0,0.0); - else HlocR_soc[0] = pvpR_reduced[1][iw_nowg] + std::complex(0.0,1.0) * pvpR_reduced[2][iw_nowg]; - } - else - { - ModuleBase::WARNING_QUIT("Gint_k::folding_vl_k_nc","index is wrong!"); - } - }//endif NC - else - { - HlocR[0] = pvpR_reduced[current_spin][iw_nowg]; + else HlocR_soc = &pvpR_tr_soc[R_x][R_y][R_z][GlobalC::GridT.trace_lo[start1+iw]][GlobalC::GridT.trace_lo[start2+iw2]]; + const int nw = atom2->nw; + const int mug0 = iw/GlobalV::NPOL; + const int nug0 = iw2/GlobalV::NPOL; + const int iw_nowg = ixxx + mug0*nw + nug0; + const int iw_nowg1 = ixxx + nug0*nw + mug0; + if(GlobalV::NSPIN==4) + { + + // if the col element is on this processor. + + // pvp is symmetric, only half is calculated. + //int spin=0; + if(iw%2==0&&iw2%2==0) + { + //spin = 0; + HlocR_soc[0] = std::complex(1.0,0.0) * pvpR_reduced[0][iw_nowg] + std::complex(1.0,0.0) * pvpR_reduced[3][iw_nowg]; + } + else if(iw%2==1&&iw2%2==1) + { + //spin = 3; + HlocR_soc[0] = std::complex(1.0,0.0) * pvpR_reduced[0][iw_nowg] - std::complex(1.0,0.0) * pvpR_reduced[3][iw_nowg]; + } + else if(iw%2==0&&iw2%2==1) + { + // spin = 1; + if(!GlobalV::DOMAG) HlocR_soc[0] = std::complex(0.0,0.0); + else HlocR_soc[0] = pvpR_reduced[1][iw_nowg] - std::complex(0.0,1.0) * pvpR_reduced[2][iw_nowg]; + } + else if(iw%2==1&&iw2%2==0) + { + //spin = 2; + if(!GlobalV::DOMAG) HlocR_soc[0] = std::complex(0.0,0.0); + else HlocR_soc[0] = pvpR_reduced[1][iw_nowg] + std::complex(0.0,1.0) * pvpR_reduced[2][iw_nowg]; + } + else + { + ModuleBase::WARNING_QUIT("Gint_k::folding_vl_k_nc","index is wrong!"); + } + }//endif NC + else + { + HlocR[0] = pvpR_reduced[current_spin][iw_nowg]; //pvpR_tr[R_x][R_y][R_z][GlobalC::GridT.trace_lo[start1+iw]][iw2_lo[0]] = vijR[0]; - }//endif normal - } + }//endif normal + } // for(; iw2_lo, std::map>> &pvpR_sparseMatrix +) { - ModuleBase::TITLE("Gint_k","allocate_pvpR_sparseMatrix"); + ModuleBase::TITLE("Gint_k","distribute_pvpR_sparseMatrix"); + + int total_R_num = GlobalC::LM.all_R_coor.size(); + int *nonzero_num = new int[total_R_num]; + int *minus_nonzero_num = new int[total_R_num]; + ModuleBase::GlobalFunc::ZEROS(nonzero_num, total_R_num); + ModuleBase::GlobalFunc::ZEROS(minus_nonzero_num, total_R_num); + int count = 0; + for (auto &R_coor : GlobalC::LM.all_R_coor) + { + auto iter = pvpR_sparseMatrix.find(R_coor); + if (iter != pvpR_sparseMatrix.end()) + { + for (auto &row_loop : iter->second) + { + nonzero_num[count] += row_loop.second.size(); + } + } - int R_x = GlobalC::GridD.getCellX(); - int R_y = GlobalC::GridD.getCellY(); - int R_z = GlobalC::GridD.getCellZ(); + auto minus_R_coor = -1 * R_coor; - if(GlobalV::NSPIN != 4) - { - pvpR_sparseMatrix = new std::map>**[R_x]; - for(int ix=0; ix>*[R_y]; - for(int iy=0; iysecond) { - pvpR_sparseMatrix[ix][iy] = new std::map>[R_z]; + minus_nonzero_num[count] += row_loop.second.size(); } } + + count++; } - else + + Parallel_Reduce::reduce_int_all(nonzero_num, total_R_num); + Parallel_Reduce::reduce_int_all(minus_nonzero_num, total_R_num); + // Parallel_Reduce::reduce_int_pool(nonzero_num, total_R_num); + // Parallel_Reduce::reduce_int_pool(minus_nonzero_num, total_R_num); + + double* tmp = nullptr; + tmp = new double[GlobalV::NLOCAL]; + + count = 0; + for (auto &R_coor : GlobalC::LM.all_R_coor) { - pvpR_soc_sparseMatrix = new std::map>>**[R_x]; - for(int ix=0; ix>>*[R_y]; - for(int iy=0; iy>>[R_z]; + auto minus_R_coor = -1 * R_coor; + + for(int row = 0; row < GlobalV::NLOCAL; ++row) + { + ModuleBase::GlobalFunc::ZEROS(tmp, GlobalV::NLOCAL); + + auto iter = pvpR_sparseMatrix.find(R_coor); + if (iter != pvpR_sparseMatrix.end()) + { + + if(GlobalC::GridT.trace_lo[row] >= 0) + { + auto row_iter = iter->second.find(row); + if (row_iter != iter->second.end()) + { + for (auto &value : row_iter->second) + { + tmp[value.first] = value.second; + } + } + } + } + + auto minus_R_iter = pvpR_sparseMatrix.find(minus_R_coor); + if (minus_R_iter != pvpR_sparseMatrix.end()) + { + for (int col = 0; col < row; ++col) + { + if(GlobalC::GridT.trace_lo[col] >= 0) + { + auto row_iter = minus_R_iter->second.find(col); + if (row_iter != minus_R_iter->second.end()) + { + auto col_iter = row_iter->second.find(row); + if (col_iter != row_iter->second.end()) + { + tmp[col] = col_iter->second; + } + + } + } + } + } + + Parallel_Reduce::reduce_double_pool(tmp, GlobalV::NLOCAL); + + if (GlobalC::ParaO.trace_loc_row[row] >= 0) + { + for(int col = 0; col < GlobalV::NLOCAL; ++col) + { + if(GlobalC::ParaO.trace_loc_col[col] >= 0) + { + if (std::abs(tmp[col]) > sparse_threshold) + { + double &value = GlobalC::LM.HR_sparse[current_spin][R_coor][row][col]; + value += tmp[col]; + if (std::abs(value) <= sparse_threshold) + { + GlobalC::LM.HR_sparse[current_spin][R_coor][row].erase(col); + } + } + } + } + } + } } - } - return; -} + count++; + } -void Gint_k::destroy_pvpR_sparseMatrix(void) -{ - ModuleBase::TITLE("Gint_k","destroy_pvpR_sparseMatrix"); + delete[] nonzero_num; + delete[] minus_nonzero_num; + delete[] tmp; + nonzero_num = nullptr; + minus_nonzero_num = nullptr; + tmp = nullptr; - int R_x = GlobalC::GridD.getCellX(); - int R_y = GlobalC::GridD.getCellY(); + return; - if (GlobalV::NSPIN != 4) - { - for (int ix = 0; ix < R_x; ++ix) - { - for (int iy = 0; iy < R_y; ++iy) - { - delete[] pvpR_sparseMatrix[ix][iy]; - } - delete[] pvpR_sparseMatrix[ix]; - } - delete[] pvpR_sparseMatrix; - pvpR_sparseMatrix = nullptr; - } - else - { - for (int ix = 0; ix < R_x; ++ix) - { - for (int iy = 0; iy < R_y; ++iy) - { - delete[] pvpR_soc_sparseMatrix[ix][iy]; - } - delete[] pvpR_soc_sparseMatrix[ix]; - } - delete[] pvpR_soc_sparseMatrix; - pvpR_soc_sparseMatrix = nullptr; - } - - return; } -void Gint_k::distribute_pvpR_sparseMatrix(const double &sparse_threshold) +void Gint_k::distribute_pvpR_soc_sparseMatrix( + const double &sparse_threshold, + const std::map, std::map>>> &pvpR_soc_sparseMatrix +) { - ModuleBase::TITLE("Gint_k","distribute_pvpR_sparseMatrix"); + ModuleBase::TITLE("Gint_k","distribute_pvpR_soc_sparseMatrix"); + + int total_R_num = GlobalC::LM.all_R_coor.size(); + int *nonzero_num = new int[total_R_num]; + int *minus_nonzero_num = new int[total_R_num]; + ModuleBase::GlobalFunc::ZEROS(nonzero_num, total_R_num); + ModuleBase::GlobalFunc::ZEROS(minus_nonzero_num, total_R_num); + int count = 0; + for (auto &R_coor : GlobalC::LM.all_R_coor) + { + auto iter = pvpR_soc_sparseMatrix.find(R_coor); + if (iter != pvpR_soc_sparseMatrix.end()) + { + for (auto &row_loop : iter->second) + { + nonzero_num[count] += row_loop.second.size(); + } + } - int R_x = GlobalC::GridD.getCellX(); - int R_y = GlobalC::GridD.getCellY(); - int R_z = GlobalC::GridD.getCellZ(); + auto minus_R_coor = -1 * R_coor; - double R_minX = GlobalC::GridD.getD_minX(); - double R_minY = GlobalC::GridD.getD_minY(); - double R_minZ = GlobalC::GridD.getD_minZ(); + iter = pvpR_soc_sparseMatrix.find(minus_R_coor); + if (iter != pvpR_soc_sparseMatrix.end()) + { + for (auto &row_loop : iter->second) + { + minus_nonzero_num[count] += row_loop.second.size(); + } + } + + count++; + } - double* tmp = nullptr; - std::complex* tmp_soc = nullptr; - int minus_ix; - int minus_iy; - int minus_iz; - bool minus_R = false; + Parallel_Reduce::reduce_int_all(nonzero_num, total_R_num); + Parallel_Reduce::reduce_int_all(minus_nonzero_num, total_R_num); + // Parallel_Reduce::reduce_int_pool(nonzero_num, total_R_num); + // Parallel_Reduce::reduce_int_pool(minus_nonzero_num, total_R_num); - for(int ix = 0; ix < R_x; ix++) + std::complex* tmp_soc = nullptr; + tmp_soc = new std::complex[GlobalV::NLOCAL]; + + count = 0; + for (auto &R_coor : GlobalC::LM.all_R_coor) { - minus_ix = -ix - R_minX - R_minX; - for(int iy = 0; iy < R_y; iy++) + if (nonzero_num[count] != 0 || minus_nonzero_num[count] != 0) { - minus_iy = -iy - R_minY - R_minY; - for(int iz = 0; iz < R_z; iz++) - { - minus_iz = -iz - R_minZ - R_minZ; - - minus_R = false; - if ((minus_ix < R_x) && (minus_ix >= 0)) - { - if ((minus_iy < R_y) && (minus_iy >= 0)) - { - if ((minus_iz < R_z) && (minus_iz >= 0)) - { - minus_R = true; - } - } - } - - for(int row = 0; row < GlobalV::NLOCAL; ++row) + auto minus_R_coor = -1 * R_coor; + + for(int row = 0; row < GlobalV::NLOCAL; ++row) + { + ModuleBase::GlobalFunc::ZEROS(tmp_soc, GlobalV::NLOCAL); + + auto iter = pvpR_soc_sparseMatrix.find(R_coor); + if (iter != pvpR_soc_sparseMatrix.end()) + { + if(GlobalC::GridT.trace_lo[row] >= 0) + { + auto row_iter = iter->second.find(row); + if (row_iter != iter->second.end()) + { + for (auto &value : row_iter->second) + { + tmp_soc[value.first] = value.second; + } + } + } + } + + auto minus_R_iter = pvpR_soc_sparseMatrix.find(minus_R_coor); + if (minus_R_iter != pvpR_soc_sparseMatrix.end()) { - if (GlobalV::NSPIN != 4) - { - tmp = new double[GlobalV::NLOCAL]; - ModuleBase::GlobalFunc::ZEROS(tmp, GlobalV::NLOCAL); - } - else - { - tmp_soc = new std::complex[GlobalV::NLOCAL]; - ModuleBase::GlobalFunc::ZEROS(tmp_soc, GlobalV::NLOCAL); - } - - if(GlobalC::GridT.trace_lo[row] >= 0) - { - if (GlobalV::NSPIN != 4) - { - auto iter = pvpR_sparseMatrix[ix][iy][iz].find(row); - if (iter != pvpR_sparseMatrix[ix][iy][iz].end()) - { - for (auto &value : iter->second) - { - tmp[value.first] = value.second; - } - } - } - else - { - auto iter = pvpR_soc_sparseMatrix[ix][iy][iz].find(row); - if (iter != pvpR_soc_sparseMatrix[ix][iy][iz].end()) - { - for (auto &value : iter->second) - { - tmp_soc[value.first] = value.second; - } - } - } - } - - if (minus_R) - { - for (int col = 0; col < row; ++col) - { - if(GlobalC::GridT.trace_lo[col] >= 0) - { - if (GlobalV::NSPIN != 4) - { - auto iter = pvpR_sparseMatrix[minus_ix][minus_iy][minus_iz].find(col); - if (iter != pvpR_sparseMatrix[minus_ix][minus_iy][minus_iz].end()) - { - auto value = iter->second.find(row); - if (value != iter->second.end()) - { - tmp[col] = value->second; - } - - } - } - else - { - auto iter = pvpR_soc_sparseMatrix[minus_ix][minus_iy][minus_iz].find(col); - if (iter != pvpR_soc_sparseMatrix[minus_ix][minus_iy][minus_iz].end()) - { - auto value = iter->second.find(row); - if (value != iter->second.end()) - { - tmp_soc[col] = conj(value->second); - } - - } - } - } - } - } - - if (GlobalV::NSPIN != 4) - { - Parallel_Reduce::reduce_double_pool(tmp, GlobalV::NLOCAL); - } - else - { - Parallel_Reduce::reduce_complex_double_pool(tmp_soc, GlobalV::NLOCAL); - } - - if (GlobalC::ParaO.trace_loc_row[row] >= 0) - { - for(int col = 0; col < GlobalV::NLOCAL; ++col) - { - if(GlobalC::ParaO.trace_loc_col[col] >= 0) - { - if (GlobalV::NSPIN != 4) - { - if (abs(tmp[col]) > sparse_threshold) - { - double &value = GlobalC::LM.HR_sparse[ix][iy][iz][row][col]; - value += tmp[col]; - if (abs(value) < sparse_threshold) - { - GlobalC::LM.HR_sparse[ix][iy][iz][row].erase(col); - } - } - } - else - { - if(abs(tmp_soc[col]) > sparse_threshold) - { - std::complex &value = GlobalC::LM.HR_soc_sparse[ix][iy][iz][row][col]; - value += tmp_soc[col]; - if (abs(value) < sparse_threshold) - { - GlobalC::LM.HR_soc_sparse[ix][iy][iz][row].erase(col); - } - } - } - - } - } - } - - - if (GlobalV::NSPIN != 4) - { - delete[] tmp; - tmp = nullptr; - } - else - { - delete[] tmp_soc; - tmp_soc = nullptr; - } + for (int col = 0; col < row; ++col) + { + if(GlobalC::GridT.trace_lo[col] >= 0) + { + auto row_iter = minus_R_iter->second.find(col); + if (row_iter != minus_R_iter->second.end()) + { + auto col_iter = row_iter->second.find(row); + if (col_iter != row_iter->second.end()) + { + tmp_soc[col] = conj(col_iter->second); + } + } + } + } + } + + Parallel_Reduce::reduce_complex_double_pool(tmp_soc, GlobalV::NLOCAL); + if (GlobalC::ParaO.trace_loc_row[row] >= 0) + { + for(int col = 0; col < GlobalV::NLOCAL; ++col) + { + if(GlobalC::ParaO.trace_loc_col[col] >= 0) + { + if (std::abs(tmp_soc[col]) > sparse_threshold) + { + std::complex &value = GlobalC::LM.HR_soc_sparse[R_coor][row][col]; + value += tmp_soc[col]; + if (std::abs(value) <= sparse_threshold) + { + GlobalC::LM.HR_soc_sparse[R_coor][row].erase(col); + } + } + } + } } + } } + + count++; + } + delete[] nonzero_num; + delete[] minus_nonzero_num; + delete[] tmp_soc; + nonzero_num = nullptr; + minus_nonzero_num = nullptr; + tmp_soc = nullptr; + return; } - -void Gint_k::cal_vlocal_R_sparseMatrix(const int current_spin, const double &sparse_threshold) +void Gint_k::cal_vlocal_R_sparseMatrix(const int ¤t_spin, const double &sparse_threshold) { ModuleBase::TITLE("Gint_k","cal_vlocal_R_sparseMatrix"); - allocate_pvpR_sparseMatrix(); + std::map, std::map>> pvpR_sparseMatrix; + std::map, std::map>>> pvpR_soc_sparseMatrix; int lgd = 0; + double temp_value_double; + std::complex temp_value_complex; - double R_minX = GlobalC::GridD.getD_minX(); - double R_minY = GlobalC::GridD.getD_minY(); - double R_minZ = GlobalC::GridD.getD_minZ(); - - int R_x; - int R_y; - int R_z; - - ModuleBase::Vector3 tau1, dtau, dR; + ModuleBase::Vector3 tau1, dtau; for(int T1=0; T1 dR(GlobalC::GridD.getBox(ad).x, GlobalC::GridD.getBox(ad).y, GlobalC::GridD.getBox(ad).z); int ixxx = DM_start + GlobalC::LNNR.find_R2st[iat][nad2]; for(int iw=0; iwnw * GlobalV::NPOL; iw++) { - for(int iw2=0;iw2nw * GlobalV::NPOL; iw2++) - { - const int nw = atom2->nw; - const int mug0 = iw/GlobalV::NPOL; - const int nug0 = iw2/GlobalV::NPOL; - const int iw_nowg = ixxx + mug0*nw + nug0; - - if(GlobalV::NSPIN == 4) - { - // pvp is symmetric, only half is calculated. - - std::complex temp_value; - - if(iw%2==0&&iw2%2==0) - { - //spin = 0; - temp_value = std::complex(1.0,0.0) * pvpR_reduced[0][iw_nowg] + std::complex(1.0,0.0) * pvpR_reduced[3][iw_nowg]; - if( abs(temp_value) > sparse_threshold ) - { - pvpR_soc_sparseMatrix[R_x][R_y][R_z][start1 + iw].insert(std::pair>(start2 + iw2, temp_value)); - } - } - else if(iw%2==1&&iw2%2==1) - { - //spin = 3; - temp_value = std::complex(1.0,0.0) * pvpR_reduced[0][iw_nowg] - std::complex(1.0,0.0) * pvpR_reduced[3][iw_nowg]; - if( abs(temp_value) > sparse_threshold ) - { - pvpR_soc_sparseMatrix[R_x][R_y][R_z][start1 + iw].insert(std::pair>(start2 + iw2, temp_value)); - } - } - else if(iw%2==0&&iw2%2==1) - { - // spin = 1; - if(!GlobalV::DOMAG) - { - // do nothing - } - else - { - temp_value = pvpR_reduced[1][iw_nowg] - std::complex(0.0,1.0) * pvpR_reduced[2][iw_nowg]; - if( abs(temp_value) > sparse_threshold ) - { - pvpR_soc_sparseMatrix[R_x][R_y][R_z][start1 + iw].insert(std::pair>(start2 + iw2, temp_value)); - } - } - } - else if(iw%2==1&&iw2%2==0) - { - //spin = 2; - if(!GlobalV::DOMAG) - { - // do nothing - } - else - { - temp_value = pvpR_reduced[1][iw_nowg] + std::complex(0.0,1.0) * pvpR_reduced[2][iw_nowg]; - if( abs(temp_value) > sparse_threshold ) - { - pvpR_soc_sparseMatrix[R_x][R_y][R_z][start1 + iw].insert(std::pair>(start2 + iw2, temp_value)); - } - } - } - else - { - ModuleBase::WARNING_QUIT("Gint_k::folding_vl_k_nc","index is wrong!"); - } - } //endif NC - else - { - double temp_value = pvpR_reduced[current_spin][iw_nowg]; - if (abs(temp_value) > sparse_threshold) - { - pvpR_sparseMatrix[R_x][R_y][R_z][start1 + iw].insert(std::pair(start2 + iw2, temp_value)); - } - - } //endif normal - - } + for(int iw2=0;iw2nw * GlobalV::NPOL; iw2++) + { + const int nw = atom2->nw; + const int mug0 = iw/GlobalV::NPOL; + const int nug0 = iw2/GlobalV::NPOL; + const int iw_nowg = ixxx + mug0*nw + nug0; + + if(GlobalV::NSPIN == 4) + { + // pvp is symmetric, only half is calculated. + + if(iw%2==0&&iw2%2==0) + { + //spin = 0; + temp_value_complex = std::complex(1.0,0.0) * pvpR_reduced[0][iw_nowg] + std::complex(1.0,0.0) * pvpR_reduced[3][iw_nowg]; + if(std::abs(temp_value_complex) > sparse_threshold) + { + pvpR_soc_sparseMatrix[dR][start1 + iw][start2 + iw2] = temp_value_complex; + } + } + else if(iw%2==1&&iw2%2==1) + { + //spin = 3; + temp_value_complex = std::complex(1.0,0.0) * pvpR_reduced[0][iw_nowg] - std::complex(1.0,0.0) * pvpR_reduced[3][iw_nowg]; + if(std::abs(temp_value_complex) > sparse_threshold) + { + pvpR_soc_sparseMatrix[dR][start1 + iw][start2 + iw2] = temp_value_complex; + } + } + else if(iw%2==0&&iw2%2==1) + { + // spin = 1; + if(!GlobalV::DOMAG) + { + // do nothing + } + else + { + temp_value_complex = pvpR_reduced[1][iw_nowg] - std::complex(0.0,1.0) * pvpR_reduced[2][iw_nowg]; + if(std::abs(temp_value_complex) > sparse_threshold) + { + pvpR_soc_sparseMatrix[dR][start1 + iw][start2 + iw2] = temp_value_complex; + } + } + } + else if(iw%2==1&&iw2%2==0) + { + //spin = 2; + if(!GlobalV::DOMAG) + { + // do nothing + } + else + { + temp_value_complex = pvpR_reduced[1][iw_nowg] + std::complex(0.0,1.0) * pvpR_reduced[2][iw_nowg]; + if(std::abs(temp_value_complex) > sparse_threshold) + { + pvpR_soc_sparseMatrix[dR][start1 + iw][start2 + iw2] = temp_value_complex; + } + } + } + else + { + ModuleBase::WARNING_QUIT("Gint_k::folding_vl_k_nc","index is wrong!"); + } + } //endif NC + else + { + temp_value_double = pvpR_reduced[current_spin][iw_nowg]; + if (std::abs(temp_value_double) > sparse_threshold) + { + pvpR_sparseMatrix[dR][start1 + iw][start2 + iw2] = temp_value_double; + } + + } //endif normal + + } ++lgd; } @@ -1992,9 +2095,14 @@ void Gint_k::cal_vlocal_R_sparseMatrix(const int current_spin, const double &spa } } - distribute_pvpR_sparseMatrix(sparse_threshold); - - destroy_pvpR_sparseMatrix(); + if (GlobalV::NSPIN != 4) + { + distribute_pvpR_sparseMatrix(current_spin, sparse_threshold, pvpR_sparseMatrix); + } + else + { + distribute_pvpR_soc_sparseMatrix(sparse_threshold, pvpR_soc_sparseMatrix); + } return; } diff --git a/source/src_lcao/gint_k.h b/source/src_lcao/gint_k.h index b9582bf1c43..f83b2d6f585 100644 --- a/source/src_lcao/gint_k.h +++ b/source/src_lcao/gint_k.h @@ -6,255 +6,261 @@ #include "grid_technique.h" //#include "LCAO_matrix.h" +// add by jingan for map<> in 2021-12-2, will be deleted in the future +#include "../src_ri/abfs-vector3_order.h" + class Gint_k : public Gint_k_init { - public: - - Gint_k(); - ~Gint_k(); - - // allocate the matrix element. - void allocate_pvpR(void); - void allocate_pvpR_tr(void); //LiuXh add 2019-07-15 - - - // destroy the temporary matrix element. - void destroy_pvpR(void); - //LiuXh add 2019-07-15 - void destroy_pvpR_tr(void); - void distribute_pvpR_tr(void); - - // jingan add 2021-6-4 - void allocate_pvpR_sparseMatrix(void); - void destroy_pvpR_sparseMatrix(void); - void distribute_pvpR_sparseMatrix(const double &sparse_threshold); - void cal_vlocal_R_sparseMatrix(const int current_spin, const double &sparse_threshold); - - // reset the spin. - void reset_spin(const int &spin_now); - - // get the spin. - int get_spin(void)const{return spin_now;} - - - //------------------------------------------------------ - // in gint_k_vl.cpp - //------------------------------------------------------ - // calculate the matrix elements of Hamiltonian matrix, - // < phi_0 | Vl + Vh + Vxc | phi_R> or if the Vna is used, - // < phi_0 | delta_Vh + Vxc | phi_R>. - void cal_vlocal_k(const double* vrs1, const Grid_Technique >, const int spin=0); - - //------------------------------------------------------ - // in gint_k.cpp - //------------------------------------------------------ - void cal_vlocal_R(const int current_spin); //LiuXh add 2019-07-15 - - // folding the < phi_0 | V | phi_R> matrix to - // - // V is (Vl + Vh + Vxc) if no Vna is used, - // and is (Vna + delta_Vh + Vxc) if Vna is used. - void folding_vl_k(const int &ik); - - void folding_vl_k_nc(const int &ik);//zhengdy-soc - - // folding the < dphi_0 | V | phi_R> matrix to - // < dphi_0i | V | phi_0j> - void folding_force( - ModuleBase::matrix& fvl_dphi, - double* pvdpx, - double* pvdpy, - double* pvdpz);//mohan add 2012-1-6 - - // folding the < dphi_0 | V * R_beta | phi_R> matrix - // < dphi_0i | V | phi_0j> - void folding_stress( - ModuleBase::matrix& fvl_dphi, - ModuleBase::matrix& svl_dphi, - double* pvdpx, - double* pvdpy, - double* pvdpz, - double* pvdp11, - double* pvdp22, - double* pvdp33, - double* pvdp12, - double* pvdp13, - double* pvdp23);//zhengdy add 2016-10-18 - - //------------------------------------------------------ - // in gint_k_rho.cpp - //------------------------------------------------------ - // calculate the charge density via grid integrals - void cal_rho_k(void); - - //------------------------------------------------------ - // in gint_k_fvl.cpp - //------------------------------------------------------ - // calculate the force (many k-points). - void fvl_k_RealSpace( - ModuleBase::matrix& fvl_dphi, - const double* vl);//mohan add 2011-06-19 - - void svl_k_RealSpace( - ModuleBase::matrix& fvl_dphi, - ModuleBase::matrix& svl_dphi, - const double* vl);//zhengdy add 2016-10-18 - - private: - - //------------------------------------------------------ - // in gint_k.cpp - //------------------------------------------------------ - // set the orbital info - // set the orbital/Ylm information on each real space grid. - void set_ijk_atom( - const int &grid_index, - const int &size, - double*** psir_ylm, - double*** dr, - bool** cal_flag, - double** distance, - const double &delta_r); - - //------------------------------------------------------ - // in gint_k_vl.cpp - //------------------------------------------------------ - // evaluate the matrix element < phi0 | V | phiR> and store them in - // a full H matrix. - void evaluate_pvpR_full( - const int &grid_index, - const int &size, - double*** psir_ylm, - bool** cal_flag, - double* vldr3); - - // reduced means the H storage take the advance of adjacent atoms. - void evaluate_pvpR_reduced( - double* pvpR, - const int &grid_index, - const int &size, - const int &i, - const int &j, - const int &k, - double*** psir_ylm, - bool** cal_flag, - double* vldr3, - double** distance, - const Grid_Technique >); - - //------------------------------------------------------ - // in gint_k_rho.cpp - //------------------------------------------------------ - // evaluate the to get the charge density. - void evaluate_pDMp( - const int &grid_index, - const int &size, - bool** cal_flag, - double*** psir_ylm, - int* vindex); - - //------------------------------------------------------ - // in gint_k_fvl.cpp - //------------------------------------------------------ - // set the orbital info - // set the derivative/Ylm information on each real space grid. - void set_ijk_atom_force( - const int &grid_index, - const int &size, - double*** psir_ylm, - double*** dr, - bool** cal_flag, - double** distance, - double* ylma, - const double &delta_r, - double*** dphi_x, - double ***dphi_y, - double*** dphi_z); - - // evaluate the force due to local potential. - void evaluate_vl_force( - const int &grid_index, - const int &size, - const int &i, - const int &j, - const int &k, - double*** psir_ylm, - bool** cal_flag, - double* vldr3, - double** distance, - double*** dphi_x, // gradient of orbital phi along x direction - double*** dphi_y, // gradient of orbital phi along y direction - double*** dphi_z, // gradient of orbital phi along z direction - double* pvdpx, - double* pvdpy, - double* pvdpz, - const Grid_Technique >); - - // evaluate the stresses due to local potential - void evaluate_vl_stress( - const int &grid_index, - const int &size, - const int &i, - const int &j, - const int &k, - double*** psir_ylm, - bool** cal_flag, - double* vldr3, - double** distance, - double*** dphi_x, - double*** dphi_y, - double*** dphi_z, - double* pvdpx, - double* pvdpy, - double* pvdpz, - double* pvdp11, - double* pvdp22, - double* pvdp33, - double* pvdp12, - double* pvdp13, - double* pvdp23, - double*** dr, - const Grid_Technique >); - - private: - - //---------------------------- - // key variable - //---------------------------- - // dimension: [GridT.lgd, GridT.nutot] - // used only in vlocal with full H matrix. - double* pvpR_pool; - double** pvpR; - - double***** pvpR_tr; //LiuXh add 2019-07-15 - std::complex***** pvpR_tr_soc; //LiuXh add 2019-07-15 - - // jingan add 2021-6-4 - std::map> ***pvpR_sparseMatrix; - std::map>> ***pvpR_soc_sparseMatrix; - - //---------------------------- - // key variable - //---------------------------- - // dimension: [GlobalC::LNNR.nnrg] - // save the < phi_0i | V | phi_Rj > in sparse H matrix. - double** pvpR_reduced; - - //---------------------------- - // key variable - //---------------------------- - // dimension: [GridT.lgd, GridT.lgd] - // used only when folding the H matrix. - std::complex** pvp; - std::complex** pvp_nc[4]; - - // used only in vlocal. - int ik_now; - int spin_now; - - // just pointer. - bool pvpR_alloc_flag; - bool reduced; + public: + + Gint_k(); + ~Gint_k(); + + // allocate the matrix element. + void allocate_pvpR(void); + void allocate_pvpR_tr(void); //LiuXh add 2019-07-15 + + + // destroy the temporary matrix element. + void destroy_pvpR(void); + //LiuXh add 2019-07-15 + void destroy_pvpR_tr(void); + void distribute_pvpR_tr(void); + + // jingan add 2021-6-4, modify 2021-12-2 + void distribute_pvpR_sparseMatrix( + const int current_spin, + const double &sparse_threshold, + const std::map, std::map>> &pvpR_sparseMatrix + ); + void distribute_pvpR_soc_sparseMatrix( + const double &sparse_threshold, + const std::map, std::map>>> &pvpR_soc_sparseMatrix + ); + void cal_vlocal_R_sparseMatrix(const int ¤t_spin, const double &sparse_threshold); + + // reset the spin. + void reset_spin(const int &spin_now); + + // get the spin. + int get_spin(void)const{return spin_now;} + + + //------------------------------------------------------ + // in gint_k_vl.cpp + //------------------------------------------------------ + // calculate the matrix elements of Hamiltonian matrix, + // < phi_0 | Vl + Vh + Vxc | phi_R> or if the Vna is used, + // < phi_0 | delta_Vh + Vxc | phi_R>. + void cal_vlocal_k(const double* vrs1, const Grid_Technique >, const int spin=0); + + //------------------------------------------------------ + // in gint_k.cpp + //------------------------------------------------------ + void cal_vlocal_R(const int current_spin); //LiuXh add 2019-07-15 + + // folding the < phi_0 | V | phi_R> matrix to + // + // V is (Vl + Vh + Vxc) if no Vna is used, + // and is (Vna + delta_Vh + Vxc) if Vna is used. + void folding_vl_k(const int &ik); + + void folding_vl_k_nc(const int &ik);//zhengdy-soc + + // folding the < dphi_0 | V | phi_R> matrix to + // < dphi_0i | V | phi_0j> + void folding_force( + ModuleBase::matrix& fvl_dphi, + double* pvdpx, + double* pvdpy, + double* pvdpz);//mohan add 2012-1-6 + + // folding the < dphi_0 | V * R_beta | phi_R> matrix + // < dphi_0i | V | phi_0j> + void folding_stress( + const bool isforce, + const bool isstress, + ModuleBase::matrix& fvl_dphi, + ModuleBase::matrix& svl_dphi, + double* pvdpx, + double* pvdpy, + double* pvdpz, + double* pvdp11, + double* pvdp22, + double* pvdp33, + double* pvdp12, + double* pvdp13, + double* pvdp23);//zhengdy add 2016-10-18 + + //------------------------------------------------------ + // in gint_k_rho.cpp + //------------------------------------------------------ + // calculate the charge density via grid integrals + void cal_rho_k(void); + + //------------------------------------------------------ + // in gint_k_fvl.cpp + //------------------------------------------------------ + // calculate the force (many k-points). + void fvl_k_RealSpace( + ModuleBase::matrix& fvl_dphi, + const double* vl);//mohan add 2011-06-19 + + void svl_k_RealSpace( + const bool isforce, + const bool isstress, + ModuleBase::matrix& fvl_dphi, + ModuleBase::matrix& svl_dphi, + const double* vl);//zhengdy add 2016-10-18 + + private: + + //------------------------------------------------------ + // in gint_k.cpp + //------------------------------------------------------ + // set the orbital info + // set the orbital/Ylm information on each real space grid. + void set_ijk_atom( + const int &grid_index, + const int &size, + double*** psir_ylm, + double*** dr, + bool** cal_flag, + double** distance, + const double &delta_r); + + //------------------------------------------------------ + // in gint_k_vl.cpp + //------------------------------------------------------ + // evaluate the matrix element < phi0 | V | phiR> and store them in + // a full H matrix. + void evaluate_pvpR_full( + const int &grid_index, + const int &size, + double*** psir_ylm, + bool** cal_flag, + double* vldr3); + + // reduced means the H storage take the advance of adjacent atoms. + void evaluate_pvpR_reduced( + double* pvpR, + const int &grid_index, + const int &size, + const int &i, + const int &j, + const int &k, + double*** psir_ylm, + bool** cal_flag, + double* vldr3, + double** distance, + const Grid_Technique >); + + //------------------------------------------------------ + // in gint_k_rho.cpp + //------------------------------------------------------ + // evaluate the to get the charge density. + void evaluate_pDMp( + const int &grid_index, + const int &size, + bool** cal_flag, + double*** psir_ylm, + int* vindex); + + //------------------------------------------------------ + // in gint_k_fvl.cpp + //------------------------------------------------------ + // set the orbital info + // set the derivative/Ylm information on each real space grid. + void set_ijk_atom_force( + const int &grid_index, + const int &size, + double*** psir_ylm, + double*** dr, + bool** cal_flag, + double** distance, + double* ylma, + const double &delta_r, + double*** dphi_x, + double ***dphi_y, + double*** dphi_z); + + // evaluate the force due to local potential. + void evaluate_vl_force( + const int &grid_index, + const int &size, + const int &i, + const int &j, + const int &k, + double*** psir_ylm, + bool** cal_flag, + double* vldr3, + double** distance, + double*** dphi_x, // gradient of orbital phi along x direction + double*** dphi_y, // gradient of orbital phi along y direction + double*** dphi_z, // gradient of orbital phi along z direction + double* pvdpx, + double* pvdpy, + double* pvdpz, + const Grid_Technique >); + + // evaluate the stresses due to local potential + void evaluate_vl_stress( + const int &grid_index, + const int &size, + const int &i, + const int &j, + const int &k, + double*** psir_ylm, + bool** cal_flag, + double* vldr3, + double** distance, + double*** dphi_x, + double*** dphi_y, + double*** dphi_z, + double* pvdp11, + double* pvdp22, + double* pvdp33, + double* pvdp12, + double* pvdp13, + double* pvdp23, + double*** dr, + const Grid_Technique >); + + private: + + //---------------------------- + // key variable + //---------------------------- + // dimension: [GridT.lgd, GridT.nutot] + // used only in vlocal with full H matrix. + double* pvpR_pool; + double** pvpR; + + double***** pvpR_tr; //LiuXh add 2019-07-15 + std::complex***** pvpR_tr_soc; //LiuXh add 2019-07-15 + + //---------------------------- + // key variable + //---------------------------- + // dimension: [GlobalC::LNNR.nnrg] + // save the < phi_0i | V | phi_Rj > in sparse H matrix. + double** pvpR_reduced; + + //---------------------------- + // key variable + //---------------------------- + // dimension: [GridT.lgd, GridT.lgd] + // used only when folding the H matrix. + std::complex** pvp; + std::complex** pvp_nc[4]; + + // used only in vlocal. + int ik_now; + int spin_now; + + // just pointer. + bool pvpR_alloc_flag; + bool reduced; }; #endif diff --git a/source/src_lcao/gint_k_fvl.cpp b/source/src_lcao/gint_k_fvl.cpp index 37bfce06f49..54a794603af 100644 --- a/source/src_lcao/gint_k_fvl.cpp +++ b/source/src_lcao/gint_k_fvl.cpp @@ -199,12 +199,14 @@ void Gint_k::fvl_k_RealSpace(ModuleBase::matrix& fvl_dphi, const double *vl) } void Gint_k::svl_k_RealSpace( + const bool isforce, + const bool isstress, ModuleBase::matrix& fvl_dphi, ModuleBase::matrix& svl_dphi, const double *vl) { - ModuleBase::TITLE("Gint_k","cal_stress"); - ModuleBase::timer::tick("Gint_k","cal_stress"); + ModuleBase::TITLE("Gint_k","svl_k_RealSpace"); + ModuleBase::timer::tick("Gint_k","svl_k_RealSpace"); if(!this->reduced) { @@ -223,24 +225,40 @@ void Gint_k::svl_k_RealSpace( } // to store < phi | vlocal | dphi> - double* pvdpx = new double[nnrg]; - double* pvdpy = new double[nnrg]; - double* pvdpz = new double[nnrg]; - double* pvdp11 = new double[nnrg]; - double* pvdp22 = new double[nnrg]; - double* pvdp33 = new double[nnrg]; - double* pvdp12 = new double[nnrg]; - double* pvdp13 = new double[nnrg]; - double* pvdp23 = new double[nnrg]; - ModuleBase::GlobalFunc::ZEROS(pvdpx, nnrg); - ModuleBase::GlobalFunc::ZEROS(pvdpy, nnrg); - ModuleBase::GlobalFunc::ZEROS(pvdpz, nnrg); - ModuleBase::GlobalFunc::ZEROS(pvdp11, nnrg); - ModuleBase::GlobalFunc::ZEROS(pvdp22, nnrg); - ModuleBase::GlobalFunc::ZEROS(pvdp33, nnrg); - ModuleBase::GlobalFunc::ZEROS(pvdp12, nnrg); - ModuleBase::GlobalFunc::ZEROS(pvdp13, nnrg); - ModuleBase::GlobalFunc::ZEROS(pvdp23, nnrg); + double* pvdpx; + double* pvdpy; + double* pvdpz; + double* pvdp11; + double* pvdp22; + double* pvdp33; + double* pvdp12; + double* pvdp13; + double* pvdp23; + if(isforce) + { + pvdpx = new double[nnrg]; + pvdpy = new double[nnrg]; + pvdpz = new double[nnrg]; + ModuleBase::GlobalFunc::ZEROS(pvdpx, nnrg); + ModuleBase::GlobalFunc::ZEROS(pvdpy, nnrg); + ModuleBase::GlobalFunc::ZEROS(pvdpz, nnrg); + } + if(isstress) + { + pvdp11 = new double[nnrg]; + pvdp22 = new double[nnrg]; + pvdp33 = new double[nnrg]; + pvdp12 = new double[nnrg]; + pvdp13 = new double[nnrg]; + pvdp23 = new double[nnrg]; + ModuleBase::GlobalFunc::ZEROS(pvdp11, nnrg); + ModuleBase::GlobalFunc::ZEROS(pvdp22, nnrg); + ModuleBase::GlobalFunc::ZEROS(pvdp33, nnrg); + ModuleBase::GlobalFunc::ZEROS(pvdp12, nnrg); + ModuleBase::GlobalFunc::ZEROS(pvdp13, nnrg); + ModuleBase::GlobalFunc::ZEROS(pvdp23, nnrg); + } + const double delta_r = GlobalC::ORB.dr_uniform; @@ -352,34 +370,49 @@ void Gint_k::svl_k_RealSpace( } //std::cout<<"loop "<evaluate_vl_stress(grid_index, size,i,j,k, + if(isforce) + { + this->evaluate_vl_force(grid_index, size,i,j,k, psir_ylm, cal_flag, vldr3, distance, dphi_x, dphi_y, dphi_z, pvdpx, pvdpy, pvdpz, + GlobalC::GridT); + } + if(isstress) + { + this->evaluate_vl_stress(grid_index, size,i,j,k, + psir_ylm, cal_flag, vldr3, distance, + dphi_x, dphi_y, dphi_z, pvdp11, pvdp22, pvdp33, pvdp12, pvdp13, pvdp23, dr,GlobalC::GridT); + } }// int k }// int j } // int i - //--------------------------------------- // Folding R here //--------------------------------------- //GlobalC::LM.DHloc_fixedR_x - this->folding_stress(fvl_dphi, svl_dphi, pvdpx, pvdpy, pvdpz, + this->folding_stress(isforce, isstress, fvl_dphi, svl_dphi, pvdpx, pvdpy, pvdpz, pvdp11, pvdp22, pvdp33, pvdp12, pvdp13, pvdp23); - delete[] pvdpx; - delete[] pvdpy; - delete[] pvdpz; - delete[] pvdp11; - delete[] pvdp22; - delete[] pvdp33; - delete[] pvdp12; - delete[] pvdp13; - delete[] pvdp23; - + if(isforce) + { + delete[] pvdpx; + delete[] pvdpy; + delete[] pvdpz; + } + if(isstress) + { + delete[] pvdp11; + delete[] pvdp22; + delete[] pvdp33; + delete[] pvdp12; + delete[] pvdp13; + delete[] pvdp23; + } + delete[] vldr3; if(max_size!=0) { @@ -411,7 +444,7 @@ void Gint_k::svl_k_RealSpace( delete[] ylma; } - ModuleBase::timer::tick("Gint_k","cal_stress"); + ModuleBase::timer::tick("Gint_k","svl_k_RealSpace"); return; } @@ -429,9 +462,6 @@ void Gint_k::evaluate_vl_stress( double*** dphi_x, double*** dphi_y, double*** dphi_z, - double* pvdpx, - double* pvdpy, - double* pvdpz, double* pvdp11, double* pvdp22, double* pvdp33, @@ -441,18 +471,14 @@ void Gint_k::evaluate_vl_stress( double*** dr, const Grid_Technique >) { - + ModuleBase::timer::tick("Gint_k","evaluate_vl_stress"); double *psi1, *psi2; double *iw1p, *iw2p; double *iw1px, *iw1py, *iw1pz;//extra pointer compared to non-force grid integration. - double *iw2px, *iw2py, *iw2pz;//extra pointer compared to non-force grid integration. double *end1, *end2; - double *pvp1, *pvp2, *pvp3;//extra pointer - double *pvp11, *pvp22, *pvp33, *pvp12, *pvp13, *pvp23; - int iw1_lo, iw2_lo; + double *pvp11, *pvp22, *pvp33, *pvp12, *pvp13, *pvp23; int iwi, iww; - double vpsir1, vpsir2, vpsir3;//extra pointer - double vpsir11, vpsir22, vpsir33, vpsir12, vpsir13, vpsir23;//extra pointer + double vpsir11, vpsir22, vpsir33, vpsir12, vpsir13, vpsir23;//extra pointer double *psix, *psiy, *psiz; @@ -482,8 +508,6 @@ void Gint_k::evaluate_vl_stress( const int iat = gt.which_atom[mcell_index1]; const int T1 = GlobalC::ucell.iat2it[iat]; const int I1 = GlobalC::ucell.iat2ia[iat]; - const int start1 = GlobalC::ucell.itiaiw2iwt(T1, I1, 0); - const int iw1_start = gt.trace_lo[start1]; Atom *atom1 = &GlobalC::ucell.atoms[T1]; //~~~~~~~~~~~~~~~~ @@ -525,9 +549,6 @@ void Gint_k::evaluate_vl_stress( //--------------------------------------------------------- { Atom *atom2 = &GlobalC::ucell.atoms[T2]; - const int I2 = GlobalC::ucell.iat2ia[iat2]; - const int start2 = GlobalC::ucell.itiaiw2iwt(T2, I2, 0); - const int iw2_start = gt.trace_lo[start2]; //--------------- // get cell R2. @@ -598,8 +619,7 @@ void Gint_k::evaluate_vl_stress( end1 = psi1 + atom1->nw; - end2 = psi2 + atom2->nw; - iw1_lo = iw1_start; + end2 = psi2 + atom2->nw; //------------------------------------ // circle for wave functions of atom 1. //------------------------------------ @@ -611,10 +631,6 @@ void Gint_k::evaluate_vl_stress( for (iw1p=psi1; iw1p < end1; ++ iw1p) { - //vpsir1 = iw1p[0] * vldr3[ib]; - vpsir1 = iw1px[0] * vldr3[ib]; - vpsir2 = iw1py[0] * vldr3[ib]; - vpsir3 = iw1pz[0] * vldr3[ib]; vpsir11 = iw1px[0] * vldr3[ib] * dr[ib][ia1][0]; vpsir22 = iw1py[0] * vldr3[ib] * dr[ib][ia1][1]; vpsir33 = iw1pz[0] * vldr3[ib] * dr[ib][ia1][2]; @@ -625,7 +641,6 @@ void Gint_k::evaluate_vl_stress( ++iw1py; ++iw1pz; - iw2_lo = iw2_start; iww = iatw + iwi;// -1 because ++iww from below. dmR2 = &dmR[iww]; //mohan add 2012-01-05 @@ -635,16 +650,10 @@ void Gint_k::evaluate_vl_stress( //--------------------------------- // only correct for one processor //--------------------------------- -// pvp1 = &GlobalC::LM.DHloc_fixedR_x[iww]; -// pvp2 = &GlobalC::LM.DHloc_fixedR_y[iww]; -// pvp3 = &GlobalC::LM.DHloc_fixedR_z[iww]; //-------------------------------------- // store phi_i(r) vlocal(r) * dphi_j(r) //-------------------------------------- - pvp1 = &pvdpx[iww]; //mohan add 2012-1-6 - pvp2 = &pvdpy[iww]; - pvp3 = &pvdpz[iww]; pvp11 = &pvdp11[iww]; //zhengdy add 2017/3/28 pvp22 = &pvdp22[iww]; @@ -655,50 +664,18 @@ void Gint_k::evaluate_vl_stress( //------------------------------------ // circle for wave functions of atom 2. //------------------------------------ - iw2px = psix; - iw2py = psiy; - iw2pz = psiz; - - for(iw2p=psi2; iw2p < end2; ++iw2p, - ++iw2px, ++iw2py, ++iw2pz) + for(iw2p=psi2; iw2p < end2; ++iw2p) { - // the main difference to calculate - // the force is that the whole - // matrix should be calculated! - //if( iw1_lo > iw2_lo) - //{ - // ++iw2_lo; - // ++pvp1; - // ++pvp2; - // ++pvp3; - // continue; - //} - // mohan tmp // bug here!!!!!!!!!!!!!!!!!!!!!!!!!!! // DM(R) * psi1(r) * v(r) * psi2_R(r) - pvp1[0] += dmR2[0] * vpsir1 * iw2p[0]; - pvp2[0] += dmR2[0] * vpsir2 * iw2p[0]; - pvp3[0] += dmR2[0] * vpsir3 * iw2p[0]; pvp11[0] += dmR2[0] * vpsir11 * iw2p[0] ; pvp22[0] += dmR2[0] * vpsir22 * iw2p[0] ; pvp33[0] += dmR2[0] * vpsir33 * iw2p[0] ; pvp12[0] += dmR2[0] * vpsir12 * iw2p[0] ; pvp13[0] += dmR2[0] * vpsir13 * iw2p[0] ; pvp23[0] += dmR2[0] * vpsir23 * iw2p[0] ; -// pvp1[0] += vpsir1 * iw2p[0]; -// pvp2[0] += vpsir2 * iw2p[0]; -// pvp3[0] += vpsir3 * iw2p[0]; - // bug here!!!!!!!!!!!!!!!!!!!!!!!!!!! - //pvp1[0] -= vpsir1 * iw2px[0]; - //pvp2[0] -= vpsir1 * iw2py[0]; - //pvp3[0] -= vpsir1 * iw2pz[0]; - - ++iw2_lo; - ++pvp1; - ++pvp2; - ++pvp3; ++pvp11; ++pvp22; ++pvp33; @@ -708,7 +685,6 @@ void Gint_k::evaluate_vl_stress( //density matrix ++dmR2; } - ++iw1_lo; }// iw }//end flag }//end ib @@ -717,6 +693,7 @@ void Gint_k::evaluate_vl_stress( }//ia1 delete[] all_out_of_range; + ModuleBase::timer::tick("Gint_k","evaluate_vl_stress"); return; } @@ -726,14 +703,12 @@ void Gint_k::evaluate_vl_force(const int &grid_index, const int &size, const int double* pvdpx, double* pvdpy, double* pvdpz, const Grid_Technique >) { - + ModuleBase::timer::tick("Gint_k","evaluate_vl_force"); double *psi1, *psi2; double *iw1p, *iw2p; double *iw1px, *iw1py, *iw1pz;//extra pointer compared to non-force grid integration. - double *iw2px, *iw2py, *iw2pz;//extra pointer compared to non-force grid integration. double *end1, *end2; double *pvp1, *pvp2, *pvp3;//extra pointer - int iw1_lo, iw2_lo; int iwi, iww; double vpsir1, vpsir2, vpsir3;//extra pointer double *psix, *psiy, *psiz; @@ -758,215 +733,177 @@ void Gint_k::evaluate_vl_force(const int &grid_index, const int &size, const int double* dmR2; for (int ia1=0; ia1nw; + end2 = psi2 + atom2->nw; + //------------------------------------ + // circle for wave functions of atom 1. + //------------------------------------ + iwi = 0; - //--------------------------------------------------------------- - // what I do above is to get 'offset' for atom std::pair (iat1, iat2) - // if I want to simplify this searching for offset, - // I should take advantage of gt.which_unitcell. - //--------------------------------------------------------------- - - const int iatw = DM_start + GlobalC::LNNR.find_R2st[iat][offset]; - - for(int ib=0; ibnw; - end2 = psi2 + atom2->nw; - iw1_lo = iw1_start; - //------------------------------------ - // circle for wave functions of atom 1. - //------------------------------------ - iwi = 0; - - iw1px = psix; - iw1py = psiy; - iw1pz = psiz; - for (iw1p=psi1; iw1p < end1; ++ iw1p) - { - //vpsir1 = iw1p[0] * vldr3[ib]; - vpsir1 = iw1px[0] * vldr3[ib]; - vpsir2 = iw1py[0] * vldr3[ib]; - vpsir3 = iw1pz[0] * vldr3[ib]; - ++iw1px; - ++iw1py; - ++iw1pz; - - iw2_lo = iw2_start; - iww = iatw + iwi;// -1 because ++iww from below. - - dmR2 = &dmR[iww]; //mohan add 2012-01-05 - - iwi += atom2->nw; - - //--------------------------------- - // only correct for one processor - //--------------------------------- -// pvp1 = &GlobalC::LM.DHloc_fixedR_x[iww]; -// pvp2 = &GlobalC::LM.DHloc_fixedR_y[iww]; -// pvp3 = &GlobalC::LM.DHloc_fixedR_z[iww]; - - //-------------------------------------- - // store phi_i(r) vlocal(r) * dphi_j(r) - //-------------------------------------- - pvp1 = &pvdpx[iww]; //mohan add 2012-1-6 - pvp2 = &pvdpy[iww]; - pvp3 = &pvdpz[iww]; - - //------------------------------------ - // circle for wave functions of atom 2. - //------------------------------------ - iw2px = psix; - iw2py = psiy; - iw2pz = psiz; - - for(iw2p=psi2; iw2p < end2; ++iw2p, - ++iw2px, ++iw2py, ++iw2pz) - { - // the main difference to calculate - // the force is that the whole - // matrix should be calculated! - //if( iw1_lo > iw2_lo) - //{ - // ++iw2_lo; - // ++pvp1; - // ++pvp2; - // ++pvp3; - // continue; - //} - // mohan tmp - - // bug here!!!!!!!!!!!!!!!!!!!!!!!!!!! - // DM(R) * psi1(r) * v(r) * psi2_R(r) - pvp1[0] += dmR2[0] * vpsir1 * iw2p[0]; - pvp2[0] += dmR2[0] * vpsir2 * iw2p[0]; - pvp3[0] += dmR2[0] * vpsir3 * iw2p[0]; -// pvp1[0] += vpsir1 * iw2p[0]; -// pvp2[0] += vpsir2 * iw2p[0]; -// pvp3[0] += vpsir3 * iw2p[0]; - // bug here!!!!!!!!!!!!!!!!!!!!!!!!!!! - - //pvp1[0] -= vpsir1 * iw2px[0]; - //pvp2[0] -= vpsir1 * iw2py[0]; - //pvp3[0] -= vpsir1 * iw2pz[0]; - - ++iw2_lo; - ++pvp1; - ++pvp2; - ++pvp3; - //density matrix - ++dmR2; - } - ++iw1_lo; - }// iw - }//end flag - }//end ib - }// T - }// ia2 + iw1px = psix; + iw1py = psiy; + iw1pz = psiz; + for (iw1p=psi1; iw1p < end1; ++ iw1p) + { + //vpsir1 = iw1p[0] * vldr3[ib]; + vpsir1 = iw1px[0] * vldr3[ib]; + vpsir2 = iw1py[0] * vldr3[ib]; + vpsir3 = iw1pz[0] * vldr3[ib]; + ++iw1px; + ++iw1py; + ++iw1pz; + + iww = iatw + iwi;// -1 because ++iww from below. + + dmR2 = &dmR[iww]; //mohan add 2012-01-05 + + iwi += atom2->nw; + + //-------------------------------------- + // store phi_i(r) vlocal(r) * dphi_j(r) + //-------------------------------------- + pvp1 = &pvdpx[iww]; //mohan add 2012-1-6 + pvp2 = &pvdpy[iww]; + pvp3 = &pvdpz[iww]; + + //------------------------------------ + // circle for wave functions of atom 2. + //------------------------------------ + for(iw2p=psi2; iw2p < end2; ++iw2p) + { + // the main difference to calculate + // the force is that the whole + // matrix should be calculated! + + // DM(R) * psi1(r) * v(r) * psi2_R(r) + pvp1[0] += dmR2[0] * vpsir1 * iw2p[0]; + pvp2[0] += dmR2[0] * vpsir2 * iw2p[0]; + pvp3[0] += dmR2[0] * vpsir3 * iw2p[0]; + + ++pvp1; + ++pvp2; + ++pvp3; + //density matrix + ++dmR2; + } + }// iw + }//end flag + }//end ib + }// T + }// ia2 }//ia1 delete[] all_out_of_range; + ModuleBase::timer::tick("Gint_k","evaluate_vl_force"); return; } diff --git a/source/src_lcao/run_md_lcao.cpp b/source/src_lcao/run_md_lcao.cpp index cd61dc371e9..df69097fe54 100644 --- a/source/src_lcao/run_md_lcao.cpp +++ b/source/src_lcao/run_md_lcao.cpp @@ -1,31 +1,34 @@ #include "run_md_lcao.h" +#include "LOOP_elec.h" +#include "LCAO_nnr.h" +#include "FORCE_STRESS.h" #include "../src_pw/global.h" +#include "../src_pw/vdwd2.h" +#include "../src_pw/vdwd2_parameters.h" +#include "../src_pw/vdwd3_parameters.h" #include "../src_parallel/parallel_orbitals.h" #include "../src_pdiag/pdiag_double.h" -#include "LCAO_nnr.h" -#include "FORCE_STRESS.h" -#include "../module_base/global_function.h" #include "../src_io/write_HS.h" #include "../src_io/cal_r_overlap_R.h" #include "../src_io/print_info.h" #include "../src_ions/variable_cell.h" // mohan add 2021-02-01 #include "../src_ri/exx_abfs.h" #include "../src_ri/exx_opt_orb.h" -#include "ELEC_scf.h" #include "../module_neighbor/sltk_atom_arrange.h" -#include "../src_pw/vdwd2.h" -#include "../src_pw/vdwd2_parameters.h" -#include "../src_pw/vdwd3_parameters.h" +#include "../module_md/MD_func.h" +#include "../module_md/FIRE.h" +#include "../module_md/NVE.h" +#include "../module_md/MSST.h" +#include "../module_md/NVT_ADS.h" +#include "../module_md/NVT_NHC.h" +#include "../module_md/Langevin.h" Run_MD_LCAO::Run_MD_LCAO() { - force=new ModuleBase::Vector3[GlobalC::ucell.nat]; + cellchange = false; } -Run_MD_LCAO::~Run_MD_LCAO() -{ - delete []force; -} +Run_MD_LCAO::~Run_MD_LCAO(){} void Run_MD_LCAO::opt_cell(void) @@ -75,151 +78,113 @@ void Run_MD_LCAO::opt_ions(void) <istep = 1; - bool stop = false; - while(istep <= GlobalV::NSTEP && !stop) + // md cycle + while (verlet->step_ <= GlobalV::NSTEP && !verlet->stop) { - time_t estart = time(NULL); - - Print_Info::print_screen(0, 0, istep); - - //---------------------------------------------------------- - // about vdw, jiyy add vdwd3 and linpz add vdwd2 - //---------------------------------------------------------- - if(INPUT.vdw_method=="d2") - { - // setup vdwd2 parameters - GlobalC::vdwd2_para.initial_parameters(INPUT); - GlobalC::vdwd2_para.initset(GlobalC::ucell); - } - if(INPUT.vdw_method=="d3_0" || INPUT.vdw_method=="d3_bj") - { - GlobalC::vdwd3_para.initial_parameters(INPUT); - } - // Peize Lin add 2014.04.04, update 2021.03.09 - if(GlobalC::vdwd2_para.flag_vdwd2) + if(verlet->step_ == 0) { - Vdwd2 vdwd2(GlobalC::ucell,GlobalC::vdwd2_para); - vdwd2.cal_energy(); - GlobalC::en.evdw = vdwd2.get_energy(); + verlet->setup(); } - // jiyy add 2019-05-18, update 2021.05.02 - else if(GlobalC::vdwd3_para.flag_vdwd3) + else { - Vdwd3 vdwd3(GlobalC::ucell,GlobalC::vdwd3_para); - vdwd3.cal_energy(); - GlobalC::en.evdw = vdwd3.get_energy(); - } - - + CE.update_all_pos(GlobalC::ucell); - // solve electronic structures in terms of LCAO - // mohan add 2021-02-09 - LOE.solve_elec_stru(this->istep); + verlet->first_half(); - time_t eend = time(NULL); + if(cellchange) + { + CE.update_istep(1); + } + else + { + CE.update_istep(verlet->step_); + } - //xiaohui add 2014-07-07, for second-order extrapolation - CE.update_all_pos(GlobalC::ucell); - - this->callInteraction_LCAO(GlobalC::ucell.nat, force, stress); - double potential = GlobalC::en.etot/2; - - if(mdtype==1||mdtype==2) - { - mdb.runNVT(istep, potential, force, stress); - } - else if(mdtype==0) - { - mdb.runNVE(istep, potential, force, stress); - } - else if(mdtype==-1) - { - stop = mdb.runFIRE(istep, potential, force, stress); - } - else - { - ModuleBase::WARNING_QUIT("opt_ions", "mdtype should be -1~2!"); - } - - if(GlobalC::pot.out_potential == 2) - { - std::stringstream ssp; - std::stringstream ssp_ave; - ssp << GlobalV::global_out_dir << "ElecStaticPot"; - ssp_ave << GlobalV::global_out_dir << "ElecStaticPot_AVE"; - GlobalC::pot.write_elecstat_pot(ssp.str(), ssp_ave.str()); //output 'Hartree + local pseudopot' - } + CE.extrapolate_charge(); + CE.save_pos_next(GlobalC::ucell); - time_t fstart = time(NULL); - time_t fend = time(NULL); + if(cellchange) + { + Variable_Cell::init_after_vc(); + } - //xiaohui add 2014-07-07, for second-order extrapolation - CE.save_pos_next(GlobalC::ucell); + // reset local potential + GlobalC::pot.init_pot(verlet->step_, GlobalC::pw.strucFac); - //xiaohui add CE.istep = istep 2014-07-07 - CE.update_istep(istep); + // update force and virial due to the update of atom positions + MD_func::force_virial(verlet->step_, verlet->mdp, verlet->ucell, verlet->potential, verlet->force, verlet->virial); - // charge extrapolation if istep>0. - CE.extrapolate_charge(); + verlet->second_half(); - if(GlobalC::pot.extra_pot=="dm")//xiaohui modify 2015-02-01 - { - // done after grid technique. - } - else - { - GlobalC::pot.init_pot( istep, GlobalC::pw.strucFac ); - } + MD_func::kinetic_stress(verlet->ucell, verlet->vel, verlet->allmass, verlet->kinetic, verlet->stress); + verlet->stress += verlet->virial; + } - if(GlobalV::OUT_LEVEL=="i") + if(verlet->step_ % verlet->mdp.recordFreq == 0) { - double etime_min = difftime(eend, estart)/60.0; - double ftime_min = difftime(fend, fstart)/60.0; - std::stringstream ss; - ss << GlobalV::MOVE_IONS << istep; - - std::cout << std::setiosflags(ios::scientific) - << " " << std::setw(7) << ss.str() - << std::setw(5) << ELEC_scf::iter - << std::setw(18) << std::setprecision(6) << GlobalC::en.etot * ModuleBase::Ry_to_eV; - - std::cout << std::setprecision(2) << std::setiosflags(ios::scientific) - << std::setw(10) << IMM.get_ediff() * ModuleBase::Ry_to_eV * 1000 - << std::setw(10) << IMM.get_largest_grad() * ModuleBase::Ry_to_eV / ModuleBase::BOHR_TO_A; - - std::cout << std::resetiosflags(ios::scientific) - << std::setprecision(2) << std::setw(10) << etime_min + ftime_min; - std::cout << std::endl; + Print_Info::print_screen(0, 0, verlet->step_ + verlet->step_rst_); + verlet->outputMD(); + + verlet->ucell.update_vel(verlet->vel); + std::stringstream file; + file << GlobalV::global_out_dir << "STRU_MD_" << verlet->step_ + verlet->step_rst_; +#ifdef __LCAO + verlet->ucell.print_stru_file(GlobalC::ORB, file.str(), 1, 1); +#else + verlet->ucell.print_stru_file(file.str(), 1, 1); +#endif + MD_func::MDdump(verlet->step_ + verlet->step_rst_, verlet->ucell.nat, verlet->virial, verlet->force); + verlet->write_restart(); + + if (GlobalC::pot.out_potential == 2) + { + std::stringstream ssp; + std::stringstream ssp_ave; + ssp << GlobalV::global_out_dir << "ElecStaticPot"; + ssp_ave << GlobalV::global_out_dir << "ElecStaticPot_AVE"; + GlobalC::pot.write_elecstat_pot(ssp.str(), ssp_ave.str()); //output 'Hartree + local pseudopot' + } } - ++istep; + verlet->step_++; } - if(istep>1) - { - final_scf(); - } + GlobalV::ofs_running << "\n\n --------------------------------------------" << std::endl; + GlobalV::ofs_running << std::setprecision(16); + GlobalV::ofs_running << " !FINAL_ETOT_IS " << GlobalC::en.etot * ModuleBase::Ry_to_eV << " eV" << std::endl; + GlobalV::ofs_running << " --------------------------------------------\n\n" << std::endl; // mohan update 2021-02-10 GlobalC::LOWF.orb_con.clear_after_ions(GlobalC::UOT, GlobalC::ORB, GlobalV::out_descriptor, GlobalC::ucell.infoNL.nproj); @@ -228,106 +193,63 @@ void Run_MD_LCAO::opt_ions(void) return; } -void Run_MD_LCAO::final_scf(void) +void Run_MD_LCAO::md_force_virial( + const int &istep, + const int& numIon, + double &potential, + ModuleBase::Vector3* force, + ModuleBase::matrix& virial) { - ModuleBase::TITLE("Run_MD_LCAO","final_scf"); - - GlobalV::FINAL_SCF = true; - - Variable_Cell::final_calculation_after_vc(); - - GlobalV::SEARCH_RADIUS = atom_arrange::set_sr_NL( - GlobalV::ofs_running, - GlobalV::OUT_LEVEL, - GlobalC::ORB.get_rcutmax_Phi(), - GlobalC::ucell.infoNL.get_rcutmax_Beta(), - GlobalV::GAMMA_ONLY_LOCAL); - - atom_arrange::search( - GlobalV::SEARCH_PBC, - GlobalV::ofs_running, - GlobalC::GridD, - GlobalC::ucell, - GlobalV::SEARCH_RADIUS, - GlobalV::test_atom_input); - - GlobalC::GridT.set_pbc_grid( - GlobalC::pw.ncx, GlobalC::pw.ncy, GlobalC::pw.ncz, - GlobalC::pw.bx, GlobalC::pw.by, GlobalC::pw.bz, - GlobalC::pw.nbx, GlobalC::pw.nby, GlobalC::pw.nbz, - GlobalC::pw.nbxx, GlobalC::pw.nbzp_start, GlobalC::pw.nbzp); - - // (2) If k point is used here, allocate HlocR after atom_arrange. - if(!GlobalV::GAMMA_ONLY_LOCAL) - { - // For each atom, calculate the adjacent atoms in different cells - // and allocate the space for H(R) and S(R). - GlobalC::LNNR.cal_nnr(); - GlobalC::LM.allocate_HS_R(GlobalC::LNNR.nnr); - - // need to first calculae lgd. - // using GlobalC::GridT.init. - GlobalC::LNNR.cal_nnrg(GlobalC::GridT); - } - - // (4) set the augmented orbitals index. - // after ParaO and GridT, - // this information is used to calculate - // the force. - GlobalC::LOWF.set_trace_aug(GlobalC::GridT); - - // (5) init density kernel - // (6) init wave functions. - if(GlobalV::GAMMA_ONLY_LOCAL) - { - // here we reset the density matrix dimension. - GlobalC::LOC.allocate_gamma(GlobalC::GridT); + //---------------------------------------------------------- + // about vdw, jiyy add vdwd3 and linpz add vdwd2 + //---------------------------------------------------------- + if(INPUT.vdw_method=="d2") + { + // setup vdwd2 parameters + GlobalC::vdwd2_para.initial_parameters(INPUT); + GlobalC::vdwd2_para.initset(GlobalC::ucell); } - else + if(INPUT.vdw_method=="d3_0" || INPUT.vdw_method=="d3_bj") { - GlobalC::LOWF.allocate_k(GlobalC::GridT); - GlobalC::LOC.allocate_DM_k(); + GlobalC::vdwd3_para.initial_parameters(INPUT); } - - GlobalC::UHM.set_lcao_matrices(); - - if(GlobalC::vdwd2_para.flag_vdwd2) //Peize Lin add 2014-04-04, update 2021-03-09 + // Peize Lin add 2014.04.04, update 2021.03.09 + if(GlobalC::vdwd2_para.flag_vdwd2) { Vdwd2 vdwd2(GlobalC::ucell,GlobalC::vdwd2_para); vdwd2.cal_energy(); GlobalC::en.evdw = vdwd2.get_energy(); } - else if(GlobalC::vdwd3_para.flag_vdwd3) //jiyy add 2019-05-18, update 2021-05-02 + // jiyy add 2019-05-18, update 2021.05.02 + else if(GlobalC::vdwd3_para.flag_vdwd3) { Vdwd3 vdwd3(GlobalC::ucell,GlobalC::vdwd3_para); vdwd3.cal_energy(); GlobalC::en.evdw = vdwd3.get_energy(); - } - - ELEC_scf es; - es.scf(0); - - GlobalV::ofs_running << "\n\n --------------------------------------------" << std::endl; - GlobalV::ofs_running << std::setprecision(16); - GlobalV::ofs_running << " !FINAL_ETOT_IS " << GlobalC::en.etot * ModuleBase::Ry_to_eV << " eV" << std::endl; - GlobalV::ofs_running << " --------------------------------------------\n\n" << std::endl; + } - return; -} + // solve electronic structures in terms of LCAO + // mohan add 2021-02-09 + LOOP_elec LOE; + LOE.solve_elec_stru(istep+1); -void Run_MD_LCAO::callInteraction_LCAO(const int& numIon, ModuleBase::Vector3* force, ModuleBase::matrix& stress_lcao) -{ -//to call the force of each atom + //to call the force of each atom ModuleBase::matrix fcs;//temp force matrix Force_Stress_LCAO FSL; FSL.allocate (); - FSL.getForceStress(GlobalV::FORCE, GlobalV::STRESS, GlobalV::TEST_FORCE, GlobalV::TEST_STRESS, fcs, stress_lcao); - for(int ion=0;ion* force, ModuleBase::matrix& stress_lcao); + void md_force_virial(const int &istep, + const int& numIon, + double &potential, + ModuleBase::Vector3* force, + ModuleBase::matrix& virial); private: - Ions_Move_Methods IMM; - - //bool force_stress(void); - Lattice_Change_Methods LCM; - - int istep; - // electron charge density extropolation method Charge_Extra CE; - - void final_scf(void); - - ModuleBase::Vector3 *force; //force of each atom - ModuleBase::matrix stress; //stress for this lattice - + bool cellchange; }; #endif diff --git a/source/src_parallel/parallel_global.cpp b/source/src_parallel/parallel_global.cpp index 91337d792ba..23dc8086753 100644 --- a/source/src_parallel/parallel_global.cpp +++ b/source/src_parallel/parallel_global.cpp @@ -163,9 +163,11 @@ void Parallel_Global::read_mpi_parameters(int argc,char **argv) #ifdef _OPENMP int provided; - MPI_Init_thread(&argc,&argv,MPI_THREAD_FUNNELED,&provided); - if( provided != MPI_THREAD_FUNNELED ) - GlobalV::ofs_warning<<"MPI_Init_thread request "<> Diag_Scalapack_gvx::pdsygvx_once( if (info) throw std::runtime_error("info = "+ModuleBase::GlobalFunc::TO_STRING(info)+".\n"+ModuleBase::GlobalFunc::TO_STRING(__FILE__)+" line "+ModuleBase::GlobalFunc::TO_STRING(__LINE__)); - GlobalV::ofs_running<<"lwork="<ncol,this->nrow); // Fortran order - LapackConnector::copy(nloc, cs_mat, inc, Stmp, inc); - ModuleBase::timer::tick("Diago_LCAO_Matrix","elpa_set"); static elpa_t handle; - - if(ifElpaHandle(GlobalC::CHR.get_new_e_iteration(), (GlobalV::CALCULATION=="nscf"))) + static bool has_set_elpa_handle = false; + if(! has_set_elpa_handle) { set_elpahandle(handle, desc, nrow, ncol); + has_set_elpa_handle = true; } - ModuleBase::timer::tick("Diago_LCAO_Matrix","elpa_set"); + + LapackConnector::copy(nloc, cs_mat, inc, Stmp, inc); + ModuleBase::timer::tick("Diago_LCAO_Matrix","elpa_solve"); int elpa_derror; elpa_generalized_eigenvectors_dc(handle, reinterpret_cast(ch_mat), diff --git a/source/src_pw/VL_in_pw.cpp b/source/src_pw/VL_in_pw.cpp index c96f7bef5e2..05e634b38ae 100644 --- a/source/src_pw/VL_in_pw.cpp +++ b/source/src_pw/VL_in_pw.cpp @@ -205,7 +205,7 @@ void pseudopot_cell_vl::vloc_of_g( void pseudopot_cell_vl::print_vloc(void)const { if(GlobalV::MY_RANK!=0) return; //mohan fix bug 2011-10-13 - bool check_vl = true; + bool check_vl = GlobalV::out_element_info; if(check_vl) { for(int it=0; itint { if(GlobalV::NSPIN==4) //zhengdy-soc, type 2 is still wrong. - return 2; + return 1; for(int it=0; it swap = GlobalC::pw.strucFac(it, ig)* rho_lgl[GlobalC::pw.ig2ngg[ig]]; @@ -375,7 +375,7 @@ void Charge::atomic_rho(const int spin_number_need, double** rho_in)const // Pe { //noncolinear case if(startmag_type == 1) - {cout<<"this would not be call"; + { for (int ig = 0; ig < GlobalC::pw.ngmc ; ig++) { const std::complex swap = GlobalC::pw.strucFac(it, ig)* rho_lgl[GlobalC::pw.ig2ngg[ig]]; diff --git a/source/src_pw/charge_mixing.cpp b/source/src_pw/charge_mixing.cpp index ca791f09519..896d63bfade 100644 --- a/source/src_pw/charge_mixing.cpp +++ b/source/src_pw/charge_mixing.cpp @@ -276,7 +276,6 @@ double Charge_Mixing::rhog_dot_product( sum *= GlobalC::ucell.omega * 0.5; //bool dft_is_meta = false; - //bool lda_plus_u = false; //bool okpaw = false; //bool dipfield = false; diff --git a/source/src_pw/electrons.cpp b/source/src_pw/electrons.cpp index 88c96b0d3eb..24876602424 100644 --- a/source/src_pw/electrons.cpp +++ b/source/src_pw/electrons.cpp @@ -65,7 +65,6 @@ void Electrons::non_self_consistent(const int &istep) GlobalV::ofs_running << std::endl; } - // add by jingan in 2018.11.7 if(GlobalV::CALCULATION == "nscf" && INPUT.towannier90) { @@ -361,7 +360,7 @@ void Electrons::self_consistent(const int &istep) //ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running,"write wave functions into file WAVEFUNC.dat"); } - GlobalC::pot.set_vr_eff(); + GlobalC::pot.set_vr_eff(); //print_eigenvalue(GlobalV::ofs_running); GlobalC::en.calculate_etot(); diff --git a/source/src_pw/forces.cpp b/source/src_pw/forces.cpp index e056f30ab9f..0cb2f3e5a50 100644 --- a/source/src_pw/forces.cpp +++ b/source/src_pw/forces.cpp @@ -264,6 +264,7 @@ void Forces::print(const std::string &name, const ModuleBase::matrix &f, bool ry GlobalV::ofs_running << " " << std::setw(8) << "atom" << std::setw(15) << "x" << std::setw(15) << "y" << std::setw(15) << "z" << std::endl; GlobalV::ofs_running << std::setiosflags(ios::showpos); + GlobalV::ofs_running << std::setprecision(8); const double fac = ModuleBase::Ry_to_eV / 0.529177; @@ -723,6 +724,7 @@ void Forces::cal_force_nl(ModuleBase::matrix& forcenl) } for (int ib=0; ib[1]; - kvec_d = new ModuleBase::Vector3[1]; - kvec_d_ibz = new ModuleBase::Vector3[1]; - - wk = new double[1]; - wk_ibz = new double[1]; - ngk = new int[1]; - isk = new int[1]; - - ibz2bz = new int[1]; - nks = 0; nkstot = 0; nkstot_ibz = 0; @@ -43,14 +32,6 @@ K_Vectors::K_Vectors() K_Vectors::~K_Vectors() { // ModuleBase::TITLE("K_Vectors","~K_Vectors"); - delete[] kvec_c; - delete[] kvec_d; - delete[] kvec_d_ibz; - delete[] wk; - delete[] wk_ibz; - delete[] ngk; - delete[] isk; - delete[] ibz2bz; #ifdef _MCD_CHECK showMemStats(); #endif @@ -140,17 +121,11 @@ void K_Vectors::set( void K_Vectors::renew(const int &kpoint_number) { - delete[] kvec_c; - delete[] kvec_d; - delete[] wk; - delete[] isk; - delete[] ngk; - - kvec_c = new ModuleBase::Vector3[kpoint_number]; - kvec_d = new ModuleBase::Vector3[kpoint_number]; - wk = new double[kpoint_number]; - isk = new int[kpoint_number]; - ngk = new int[kpoint_number]; + kvec_c.resize(kpoint_number); + kvec_d.resize(kpoint_number); + wk.resize(kpoint_number); + isk.resize(kpoint_number); + ngk.resize(kpoint_number); ModuleBase::Memory::record("K_Vectors","kvec_c",kpoint_number*3,"double"); ModuleBase::Memory::record("K_Vectors","kvec_d",kpoint_number*3,"double"); @@ -298,18 +273,14 @@ bool K_Vectors::read_kpoints(const std::string &fn) //------------------------------------------ // number of points to the next k points //------------------------------------------ - int* nkl = new int[nks_special]; + std::vector nkl(nks_special,0); //------------------------------------------ // cartesian coordinates of special points. //------------------------------------------ - double *ksx = new double[nks_special]; - double *ksy = new double[nks_special]; - double *ksz = new double[nks_special]; - std::vector kposx; - std::vector kposy; - std::vector kposz; - ModuleBase::GlobalFunc::ZEROS(nkl, nks_special); + std::vector ksx(nks_special); + std::vector ksy(nks_special); + std::vector ksz(nks_special); //recalculate nkstot. nkstot = 0; @@ -360,11 +331,6 @@ bool K_Vectors::read_kpoints(const std::string &fn) GlobalV::ofs_warning << " Error : nkstot == -1, not implemented yet." << std::endl; - delete[] nkl; - delete[] ksx; - delete[] ksy; - delete[] ksz; - this->kc_done = true; } @@ -386,18 +352,14 @@ bool K_Vectors::read_kpoints(const std::string &fn) //------------------------------------------ // number of points to the next k points //------------------------------------------ - int* nkl = new int[nks_special]; + std::vector nkl(nks_special,0); //------------------------------------------ // cartesian coordinates of special points. //------------------------------------------ - double *ksx = new double[nks_special]; - double *ksy = new double[nks_special]; - double *ksz = new double[nks_special]; - std::vector kposx; - std::vector kposy; - std::vector kposz; - ModuleBase::GlobalFunc::ZEROS(nkl, nks_special); + std::vector ksx(nks_special); + std::vector ksy(nks_special); + std::vector ksz(nks_special); //recalculate nkstot. nkstot = 0; @@ -448,11 +410,6 @@ bool K_Vectors::read_kpoints(const std::string &fn) GlobalV::ofs_warning << " Error : nkstot == -1, not implemented yet." << std::endl; - delete[] nkl; - delete[] ksx; - delete[] ksy; - delete[] ksz; - this->kd_done = true; } @@ -532,8 +489,7 @@ void K_Vectors::update_use_ibz( void ) ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"nkstot now",nkstot); - delete[] kvec_d; - this->kvec_d = new ModuleBase::Vector3[ this->nkstot * nspin]; //qianrui fix a bug 2021-7-13 for nspin=2 in set_kup_and_kdw() + this->kvec_d.resize(this->nkstot * nspin); //qianrui fix a bug 2021-7-13 for nspin=2 in set_kup_and_kdw() for (int i = 0; i < this->nkstot; ++i) { @@ -558,7 +514,7 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry &symm) // inverse operation, double it. //=============================================== bool include_inv = false; - ModuleBase::Matrix3 *kgmatrix = new ModuleBase::Matrix3[48 * 2]; + std::vector kgmatrix(48 * 2); ModuleBase::Matrix3 inv(-1, 0, 0, 0, -1, 0, 0, 0, -1); int nrotkm = symm.nrotk;// change if inv not included @@ -584,13 +540,10 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry &symm) // the new set kvec_d : ir_kpt this->nkstot_ibz = 0; - assert(nkstot > 0 ); - delete[] kvec_d_ibz; - delete[] wk_ibz; - delete[] ibz2bz; - this->kvec_d_ibz = new ModuleBase::Vector3[ this->nkstot ]; - this->wk_ibz = new double[ this->nkstot ]; - this->ibz2bz = new int[ this->nkstot ]; + assert(nkstot > 0); + kvec_d_ibz.resize(this->nkstot); + wk_ibz.resize(this->nkstot); + ibz2bz.resize(this->nkstot); // nkstot is the total input k-points number. const double weight = 1.0 / static_cast(nkstot); @@ -709,7 +662,6 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry &symm) << std::setw(20) << this->wk_ibz[ik] << std::setw(10) << this->ibz2bz[ik] << std::endl; } - delete[] kgmatrix; return; } @@ -860,13 +812,10 @@ void K_Vectors::mpi_k(void) ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"minimum distributed K point number",nks_minimum); } - int *isk_aux = new int[nkstot]; - - double *wk_aux = new double[nkstot]; - - double *kvec_c_aux = new double[nkstot*3]; - - double *kvec_d_aux = new double[nkstot*3]; + std::vector isk_aux(nkstot); + std::vector wk_aux(nkstot); + std::vector kvec_c_aux(nkstot*3); + std::vector kvec_d_aux(nkstot*3); if (GlobalV::MY_RANK == 0) { @@ -883,11 +832,11 @@ void K_Vectors::mpi_k(void) } } - Parallel_Common::bcast_int(isk_aux, nkstot); + Parallel_Common::bcast_int(isk_aux.data(), nkstot); - Parallel_Common::bcast_double(wk_aux, nkstot); - Parallel_Common::bcast_double(kvec_c_aux , nkstot*3); - Parallel_Common::bcast_double(kvec_d_aux , nkstot*3); + Parallel_Common::bcast_double(wk_aux.data(), nkstot); + Parallel_Common::bcast_double(kvec_c_aux.data(), nkstot*3); + Parallel_Common::bcast_double(kvec_d_aux.data(), nkstot*3); this->renew(this->nks * this->nspin); @@ -907,11 +856,6 @@ void K_Vectors::mpi_k(void) wk[i] = wk_aux[k_index]; isk[i] = isk_aux[k_index]; } - - delete[] isk_aux; - delete[] wk_aux; - delete[] kvec_c_aux; - delete[] kvec_d_aux; } // END SUBROUTINE #endif @@ -1072,10 +1016,10 @@ void K_Vectors::mpi_k_after_vc(void) ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"minimum distributed K point number",nks_minimum); } - int *isk_aux = new int[nkstot]; - double *wk_aux = new double[nkstot]; - double *kvec_c_aux = new double[nkstot*3]; - double *kvec_d_aux = new double[nkstot*3]; + std::vector isk_aux(nkstot); + std::vector wk_aux(nkstot); + std::vector kvec_c_aux(nkstot*3); + std::vector kvec_d_aux(nkstot*3); if (GlobalV::MY_RANK == 0) { @@ -1092,10 +1036,10 @@ void K_Vectors::mpi_k_after_vc(void) } } - Parallel_Common::bcast_int(isk_aux, nkstot); - Parallel_Common::bcast_double(wk_aux, nkstot); - Parallel_Common::bcast_double(kvec_c_aux , nkstot*3); - Parallel_Common::bcast_double(kvec_d_aux , nkstot*3); + Parallel_Common::bcast_int(isk_aux.data(), nkstot); + Parallel_Common::bcast_double(wk_aux.data(), nkstot); + Parallel_Common::bcast_double(kvec_c_aux.data(), nkstot*3); + Parallel_Common::bcast_double(kvec_d_aux.data(), nkstot*3); int k_index = 0; for (int i = 0;i < nks;i++) @@ -1110,11 +1054,6 @@ void K_Vectors::mpi_k_after_vc(void) wk[i] = wk_aux[k_index]; isk[i] = isk_aux[k_index]; } - - delete[] isk_aux; - delete[] wk_aux; - delete[] kvec_c_aux; - delete[] kvec_d_aux; #endif } diff --git a/source/src_pw/klist.h b/source/src_pw/klist.h index f481a3dbdd0..e7ab893fb75 100644 --- a/source/src_pw/klist.h +++ b/source/src_pw/klist.h @@ -3,21 +3,22 @@ #include "tools.h" #include "../module_symmetry/symmetry.h" +#include class K_Vectors { public: - ModuleBase::Vector3 *kvec_c; // Cartesian coordinates of k points - ModuleBase::Vector3 *kvec_d; // Direct coordinates of k points - ModuleBase::Vector3 *kvec_d_ibz; // ibz Direct coordinates of k points + std::vector> kvec_c; // Cartesian coordinates of k points + std::vector> kvec_d; // Direct coordinates of k points + std::vector> kvec_d_ibz; // ibz Direct coordinates of k points - double *wk; // wk, weight of k points - double *wk_ibz; // ibz kpoint wk ,weight of k points + std::vector wk; // wk, weight of k points + std::vector wk_ibz; // ibz kpoint wk ,weight of k points - int *ngk; // ngk, number of plane waves for each k point - int *isk; // distinguish spin up and down k points - int *ibz2bz; // mohan added 2009-05-18 + std::vector ngk; // ngk, number of plane waves for each k point + std::vector isk; // distinguish spin up and down k points + std::vector ibz2bz; // mohan added 2009-05-18 int nks; // number of k points in this pool(processor, up+dw) int nkstot; // total number of k points diff --git a/source/src_pw/occupy.cpp b/source/src_pw/occupy.cpp index bbd25caf010..8bb9dfbfd2d 100644 --- a/source/src_pw/occupy.cpp +++ b/source/src_pw/occupy.cpp @@ -221,14 +221,14 @@ void Occupy::decision(const std::string &name,const std::string &smearing,const void Occupy::iweights ( const int nks, //number of k points. - const double *wk,//weight of each k point (consider symmetry). + const std::vector &wk,//weight of each k point (consider symmetry). const int nband,//number of bands. const double &nelec, //number of electrons for this spin direction. double **ekb,//the array save the band energy. double &ef,//output: the highest occupied Kohn-Sham level. ModuleBase::matrix &wg,//output: weight for each k, each band. const int &is,//the spin index now. - const int *isk//distinguish k point belong to which spin. + const std::vector &isk//distinguish k point belong to which spin. ) { assert(is<2); //not include non-collinear yet! @@ -304,7 +304,7 @@ void Occupy::iweights //========================================================== void Occupy::gweights( const int nks,//number of k points. - const double *wk,//weight of each k point(symmetry considered). + const std::vector &wk,//weight of each k point(symmetry considered). const int nband,//number of bands. const double &nelec,//number of electrons. const double °auss,//parameter input by user. @@ -314,7 +314,7 @@ void Occupy::gweights( double &demet,//output: energy correction for metal ModuleBase::matrix &wg,//output: weight of each band at each k point. const int &is, // spin - const int *isk) // array to point out each k belong to which spin + const std::vector &isk) // array to point out each k belong to which spin { //ModuleBase::TITLE("Occupy","gweights"); //=============================== @@ -357,12 +357,12 @@ void Occupy::efermig const int nband, const int nks, const double &nelec, - const double *wk, + const std::vector &wk, const double °auss, const int ngauss, double &ef, const int &is, - const int *isk + const std::vector &isk ) { //ModuleBase::TITLE("Occupy","efermig"); @@ -456,12 +456,12 @@ double Occupy::sumkg( double** ekb, const int nband, const int nks, - const double *wk, + const std::vector &wk, const double °auss, const int ngauss, const double &e, const int &is, - const int *isk + const std::vector &isk ) { //ModuleBase::TITLE("Occupy","sumkg"); diff --git a/source/src_pw/occupy.h b/source/src_pw/occupy.h index 8a47ddb3aac..b31d3528ae7 100644 --- a/source/src_pw/occupy.h +++ b/source/src_pw/occupy.h @@ -48,14 +48,14 @@ class Occupy // fixed occupations static bool fixed_occupations; - static void iweights(const int nks,const double *wk,const int nband, + static void iweights(const int nks,const std::vector &wk,const int nband, const double &nelec, double **ekb, double &ef, - ModuleBase::matrix &wg, const int &is, const int *isk); + ModuleBase::matrix &wg, const int &is, const std::vector &isk); - static void gweights(const int nks,const double *wk,const int nband, + static void gweights(const int nks,const std::vector &wk,const int nband, const double &nelec,const double °auss, const int ngauss,double **ekb, double &ef, - double &demet, ModuleBase::matrix &wg, const int &is, const int *isk); + double &demet, ModuleBase::matrix &wg, const int &is, const std::vector &isk); static void tweights(const int nks,const int nspin,const int nband, const double &nelec,const int ntetra, @@ -66,13 +66,13 @@ class Occupy private: static void efermig(double **ekb,const int nbnd,const int nks, - const double &nelec,const double *wk, + const double &nelec,const std::vector &wk, const double °auss,const int ngauss, - double &ef, const int &is, const int *isk); + double &ef, const int &is, const std::vector &isk); static double sumkg(double **ekb,const int nband,const int nks, - const double *wk,const double °auss, const int ngauss, - const double &e, const int &is, const int *isk); + const std::vector &wk,const double °auss, const int ngauss, + const double &e, const int &is, const std::vector &isk); static double wgauss(const double &x,const int n); diff --git a/source/src_pw/pw_basis.cpp b/source/src_pw/pw_basis.cpp index cfc81702cff..fc8b3846f14 100644 --- a/source/src_pw/pw_basis.cpp +++ b/source/src_pw/pw_basis.cpp @@ -887,7 +887,7 @@ void PW_Basis::columns_and_pw_distribution_2(void) //------------------------------------------------------ if (npw2 < npw1) { - if (non_zero_grid + nz < ngrid) //qianrui fix a bug 2021-5-20 to make sure non_zero_grid < ngrid after distributing pw + if (non_zero_grid + nz <= ngrid) //qianrui fix a bug 2021-5-20 to make sure non_zero_grid < ngrid after distributing pw { // ip1 save the process number which has smallest number of plane wave // in this pool. @@ -904,7 +904,7 @@ void PW_Basis::columns_and_pw_distribution_2(void) { if (nst2 < nst1) { - if (non_zero_grid + nz < ngrid) //qianrui add nz + if (non_zero_grid + nz <= ngrid) //qianrui add nz { ip1=ip2; } @@ -935,7 +935,7 @@ void PW_Basis::columns_and_pw_distribution_2(void) if (npw2 < pw_tmp) { pw_tmp = npw2; - if (non_zero_grid + nz < ngrid) //qianrui add nz + if (non_zero_grid + nz <= ngrid) //qianrui add nz { // ip1 is the index of processor which // has smallest number of plane wave. diff --git a/source/src_pw/run_md_pw.cpp b/source/src_pw/run_md_pw.cpp index 7870c28e4ae..cdf89522eab 100644 --- a/source/src_pw/run_md_pw.cpp +++ b/source/src_pw/run_md_pw.cpp @@ -9,18 +9,21 @@ #include "pw_complement.h" #include "pw_basis.h" #include "../src_ions/variable_cell.h" // mohan add 2021-02-01 -#include "../module_md/MD_basic.h" +#include "../module_md/MD_func.h" +#include "../module_md/FIRE.h" +#include "../module_md/NVE.h" +#include "../module_md/MSST.h" +#include "../module_md/NVT_ADS.h" +#include "../module_md/NVT_NHC.h" +#include "../module_md/Langevin.h" #include "../src_io/print_info.h" Run_MD_PW::Run_MD_PW() { - force=new ModuleBase::Vector3[GlobalC::ucell.nat]; + cellchange = false; } -Run_MD_PW::~Run_MD_PW() -{ - delete []force; -} +Run_MD_PW::~Run_MD_PW(){} void Run_MD_PW::md_ions_pw(void) { @@ -43,186 +46,109 @@ void Run_MD_PW::md_ions_pw(void) } // allocation for ion movement. - if (GlobalV::FORCE) + CE.allocate_ions(); + + // determine the mdtype + Verlet *verlet; + if(INPUT.mdp.mdtype == -1) { - IMM.allocate(); - CE.allocate_ions(); + verlet = new FIRE(INPUT.mdp, GlobalC::ucell); } - - if (GlobalV::STRESS) // pengfei Li 2018-05-14 + else if(INPUT.mdp.mdtype == 0) { - LCM.allocate(); + verlet = new NVE(INPUT.mdp, GlobalC::ucell); } - - MD_basic mdb(INPUT.mdp, GlobalC::ucell); - int mdtype = INPUT.mdp.mdtype; - - this->istep = 1; - bool stop = false; - - while (istep <= GlobalV::NSTEP && !stop) + else if(INPUT.mdp.mdtype==1) { - time_t estart = time(NULL); - - if (GlobalV::OUT_LEVEL == "ie") - { - std::cout << " -------------------------------------------" << std::endl; - std::cout << " STEP OF MOLECULAR DYNAMICS : " << istep << std::endl; - std::cout << " -------------------------------------------" << std::endl; - GlobalV::ofs_running << " -------------------------------------------" << std::endl; - GlobalV::ofs_running << " STEP OF MOLECULAR DYNAMICS : " << istep << std::endl; - GlobalV::ofs_running << " -------------------------------------------" << std::endl; - } - + verlet = new NVT_ADS(INPUT.mdp, GlobalC::ucell); + } + else if(INPUT.mdp.mdtype==2) + { + verlet = new NVT_NHC(INPUT.mdp, GlobalC::ucell); + } + else if(INPUT.mdp.mdtype == 3) + { + verlet = new Langevin(INPUT.mdp, GlobalC::ucell); + } + else if(INPUT.mdp.mdtype==4) + { + verlet = new MSST(INPUT.mdp, GlobalC::ucell); + cellchange = true; + } - //---------------------------------------------------------- - // about vdw, jiyy add vdwd3 and linpz add vdwd2 - //---------------------------------------------------------- - if(INPUT.vdw_method=="d2") - { - // setup vdwd2 parameters - GlobalC::vdwd2_para.initial_parameters(INPUT); - GlobalC::vdwd2_para.initset(GlobalC::ucell); - } - if(INPUT.vdw_method=="d3_0" || INPUT.vdw_method=="d3_bj") - { - GlobalC::vdwd3_para.initial_parameters(INPUT); - } - if (GlobalC::vdwd2_para.flag_vdwd2) //Peize Lin add 2014-04-03, update 2021-03-09 + // md cycle + while (verlet->step_ <= GlobalV::NSTEP && !verlet->stop) + { + if(verlet->step_ == 0) { - Vdwd2 vdwd2(GlobalC::ucell, GlobalC::vdwd2_para); - vdwd2.cal_energy(); - GlobalC::en.evdw = vdwd2.get_energy(); + verlet->setup(); } - if (GlobalC::vdwd3_para.flag_vdwd3) //jiyy add 2019-05-18, update 2021-05-02 + else { - Vdwd3 vdwd3(GlobalC::ucell, GlobalC::vdwd3_para); - vdwd3.cal_energy(); - GlobalC::en.evdw = vdwd3.get_energy(); - } + CE.update_all_pos(GlobalC::ucell); - // mohan added eiter to count for the electron iteration number, 2021-01-28 - int eiter = 0; - if (GlobalV::CALCULATION == "md") - { -#ifdef __LCAO - if (Exx_Global::Hybrid_Type::No == GlobalC::exx_global.info.hybrid_type) + verlet->first_half(); + + if(cellchange) { -#endif - elec.self_consistent(istep - 1); - eiter = elec.iter; -#ifdef __LCAO + CE.update_istep(1); } - else if (Exx_Global::Hybrid_Type::Generate_Matrix == GlobalC::exx_global.info.hybrid_type) + else { - throw std::invalid_argument(ModuleBase::GlobalFunc::TO_STRING(__FILE__) + ModuleBase::GlobalFunc::TO_STRING(__LINE__)); + CE.update_istep(verlet->step_); } - else // Peize Lin add 2019-03-09 + + CE.extrapolate_charge(); + CE.save_pos_next(GlobalC::ucell); + + if(cellchange) { - if (GlobalC::exx_global.info.separate_loop) - { - for (size_t hybrid_step = 0; hybrid_step != GlobalC::exx_global.info.hybrid_step; ++hybrid_step) - { - elec.self_consistent(istep - 1); - eiter += elec.iter; - if (elec.iter == 1 || hybrid_step == GlobalC::exx_global.info.hybrid_step - 1) // exx converge - break; - GlobalC::exx_global.info.set_xcfunc(GlobalC::xcf); - GlobalC::exx_lip.cal_exx(); - } - } - else - { - elec.self_consistent(istep - 1); - eiter += elec.iter; - GlobalC::exx_global.info.set_xcfunc(GlobalC::xcf); - elec.self_consistent(istep - 1); - eiter += elec.iter; - } + Variable_Cell::init_after_vc(); } -#endif - } - // mohan added 2021-01-28, perform stochastic calculations - else if (GlobalV::CALCULATION == "md-sto") - { - elec_sto.scf_stochastic(istep - 1); - eiter = elec_sto.iter; - } - CE.update_all_pos(GlobalC::ucell); + // reset local potential and initial wave function + GlobalC::pot.init_pot(verlet->step_, GlobalC::pw.strucFac); + + // new wave functions + GlobalC::wf.wfcinit(); - if (GlobalC::pot.out_potential == 2) - { - std::stringstream ssp; - std::stringstream ssp_ave; - ssp << GlobalV::global_out_dir << "ElecStaticPot"; - ssp_ave << GlobalV::global_out_dir << "ElecStaticPot_AVE"; - GlobalC::pot.write_elecstat_pot(ssp.str(), ssp_ave.str()); //output 'Hartree + local pseudopot' - } + // update force and virial due to the update of atom positions + MD_func::force_virial(verlet->step_, verlet->mdp, verlet->ucell, verlet->potential, verlet->force, verlet->virial); - time_t eend = time(NULL); - time_t fstart = time(NULL); + verlet->second_half(); - this->callInteraction_PW(GlobalC::ucell.nat, force, stress); - double potential = GlobalC::en.etot/2; + MD_func::kinetic_stress(verlet->ucell, verlet->vel, verlet->allmass, verlet->kinetic, verlet->stress); - if (mdtype == 1 || mdtype == 2) - { - mdb.runNVT(istep, potential, force, stress); - } - else if (mdtype == 0) - { - mdb.runNVE(istep, potential, force, stress); - } - else if (mdtype == -1) - { - stop = mdb.runFIRE(istep, potential, force, stress); - } - else - { - ModuleBase::WARNING_QUIT("opt_ions", "mdtype should be -1~2!"); + verlet->stress += verlet->virial; } - time_t fend = time(NULL); - - CE.save_pos_next(GlobalC::ucell); - - //xiaohui add CE.istep = istep 2014-07-07 - CE.update_istep(istep); - - // charge extrapolation if istep>0. - CE.extrapolate_charge(); - - //reset local potential and initial wave function - GlobalC::pot.init_pot(istep, GlobalC::pw.strucFac); - //GlobalV::ofs_running << " Setup the new wave functions?\n" << std::endl; - GlobalC::wf.wfcinit(); - - if (GlobalV::OUT_LEVEL == "i") + if(verlet->step_ % verlet->mdp.recordFreq == 0) { - double etime_min = difftime(eend, estart) / 60.0; - double ftime_min = difftime(fend, fstart) / 60.0; - std::stringstream ss; - ss << GlobalV::MOVE_IONS << istep; - - std::cout << " " << std::setw(7) << ss.str() - << std::setw(5) << eiter - << std::setw(15) << std::setprecision(6) << GlobalC::en.etot * ModuleBase::Ry_to_eV - << std::setw(15) << IMM.get_ediff() * ModuleBase::Ry_to_eV - << std::setprecision(3) - << std::setw(15) << IMM.get_largest_grad() * ModuleBase::Ry_to_eV / 0.529177 - << std::setw(15) << IMM.get_trust_radius() - << std::setw(8) << IMM.get_update_iter() - << std::setprecision(2) << std::setw(11) << etime_min - << std::setw(11) << ftime_min << std::endl; - } + Print_Info::print_screen(0, 0, verlet->step_ + verlet->step_rst_); + verlet->outputMD(); + + verlet->ucell.update_vel(verlet->vel); + std::stringstream file; + file << GlobalV::global_out_dir << "STRU_MD_" << verlet->step_ + verlet->step_rst_; +#ifdef __LCAO + verlet->ucell.print_stru_file(GlobalC::ORB, file.str(), 1, 1); +#else + verlet->ucell.print_stru_file(file.str(), 1, 1); +#endif + MD_func::MDdump(verlet->step_ + verlet->step_rst_, verlet->ucell.nat, verlet->virial, verlet->force); + verlet->write_restart(); - ++istep; - } + if (GlobalC::pot.out_potential == 2) + { + std::stringstream ssp; + std::stringstream ssp_ave; + ssp << GlobalV::global_out_dir << "ElecStaticPot"; + ssp_ave << GlobalV::global_out_dir << "ElecStaticPot_AVE"; + GlobalC::pot.write_elecstat_pot(ssp.str(), ssp_ave.str()); //output 'Hartree + local pseudopot' + } + } - if (GlobalV::OUT_LEVEL == "i") - { - std::cout << " ION DYNAMICS FINISHED :)" << std::endl; + verlet->step_++; } ModuleBase::timer::tick("Run_MD_PW", "md_ions_pw"); @@ -278,7 +204,7 @@ void Run_MD_PW::md_cells_pw() //================================ // Initial start wave functions //================================ - if (GlobalV::NBANDS != 0 || (GlobalV::CALCULATION != "scf-sto" && GlobalV::CALCULATION != "relax-sto" && GlobalV::CALCULATION != "md-sto")) //qianrui add + if (GlobalV::NBANDS != 0 ) // liuyu update 2021-12-10 { GlobalC::wf.wfcinit(); } @@ -313,21 +239,106 @@ void Run_MD_PW::md_cells_pw() ModuleBase::timer::tick("Run_MD_PW", "md_cells_pw"); } -void Run_MD_PW::callInteraction_PW(const int& numIon, ModuleBase::Vector3* force, ModuleBase::matrix& stress_pw) +void Run_MD_PW::md_force_virial( + const int &istep, + const int& numIon, + double &potential, + ModuleBase::Vector3* force, + ModuleBase::matrix& virial) { -//to call the force of each atom - ModuleBase::matrix fcs;//temp force ModuleBase::matrix + //---------------------------------------------------------- + // about vdw, jiyy add vdwd3 and linpz add vdwd2 + //---------------------------------------------------------- + if(INPUT.vdw_method=="d2") + { + // setup vdwd2 parameters + GlobalC::vdwd2_para.initial_parameters(INPUT); + GlobalC::vdwd2_para.initset(GlobalC::ucell); + } + if(INPUT.vdw_method=="d3_0" || INPUT.vdw_method=="d3_bj") + { + GlobalC::vdwd3_para.initial_parameters(INPUT); + } + if (GlobalC::vdwd2_para.flag_vdwd2) //Peize Lin add 2014-04-03, update 2021-03-09 + { + Vdwd2 vdwd2(GlobalC::ucell, GlobalC::vdwd2_para); + vdwd2.cal_energy(); + GlobalC::en.evdw = vdwd2.get_energy(); + } + if (GlobalC::vdwd3_para.flag_vdwd3) //jiyy add 2019-05-18, update 2021-05-02 + { + Vdwd3 vdwd3(GlobalC::ucell, GlobalC::vdwd3_para); + vdwd3.cal_energy(); + GlobalC::en.evdw = vdwd3.get_energy(); + } + + // mohan added eiter to count for the electron iteration number, 2021-01-28 + int eiter = 0; + if (GlobalV::CALCULATION == "md") + { + Electrons elec; +#ifdef __LCAO + if (Exx_Global::Hybrid_Type::No == GlobalC::exx_global.info.hybrid_type) + { +#endif + elec.self_consistent(istep); + eiter = elec.iter; +#ifdef __LCAO + } + else if (Exx_Global::Hybrid_Type::Generate_Matrix == GlobalC::exx_global.info.hybrid_type) + { + throw std::invalid_argument(ModuleBase::GlobalFunc::TO_STRING(__FILE__) + ModuleBase::GlobalFunc::TO_STRING(__LINE__)); + } + else // Peize Lin add 2019-03-09 + { + if (GlobalC::exx_global.info.separate_loop) + { + for (size_t hybrid_step = 0; hybrid_step != GlobalC::exx_global.info.hybrid_step; ++hybrid_step) + { + elec.self_consistent(istep); + eiter += elec.iter; + if (elec.iter == 1 || hybrid_step == GlobalC::exx_global.info.hybrid_step - 1) // exx converge + break; + GlobalC::exx_global.info.set_xcfunc(GlobalC::xcf); + GlobalC::exx_lip.cal_exx(); + } + } + else + { + elec.self_consistent(istep); + eiter += elec.iter; + GlobalC::exx_global.info.set_xcfunc(GlobalC::xcf); + elec.self_consistent(istep); + eiter += elec.iter; + } + } +#endif + } + // mohan added 2021-01-28, perform stochastic calculations + else if (GlobalV::CALCULATION == "md-sto") + { + Stochastic_Elec elec_sto; + elec_sto.scf_stochastic(istep); + eiter = elec_sto.iter; + } + + ModuleBase::matrix fcs; Forces ff; ff.init(fcs); - for(int ion=0;ion* force, ModuleBase::matrix& stress_pw); + void md_force_virial(const int &istep, + const int& numIon, + double &potential, + ModuleBase::Vector3* force, + ModuleBase::matrix& virial); private: - Electrons elec; - Stochastic_Elec elec_sto; - int istep; - Ions_Move_Methods IMM; Charge_Extra CE; - Lattice_Change_Methods LCM; - - ModuleBase::Vector3 *force; //force of each atom - ModuleBase::matrix stress; //stress for this lattice + bool cellchange; }; #endif \ No newline at end of file diff --git a/source/src_pw/stress_func_ewa.cpp b/source/src_pw/stress_func_ewa.cpp index 8b8b835758f..570ec221cfd 100644 --- a/source/src_pw/stress_func_ewa.cpp +++ b/source/src_pw/stress_func_ewa.cpp @@ -150,7 +150,7 @@ void Stress_Func::stress_ewa(ModuleBase::matrix& sigma, const bool is_pw) delete[] r2; delete[] irr; // this->print(GlobalV::ofs_running, "ewald stress", stression); - ModuleBase::timer::tick("Force_Func","stress_ew"); + ModuleBase::timer::tick("Stress_Func","stress_ew"); return; } diff --git a/source/src_pw/stress_func_nl.cpp b/source/src_pw/stress_func_nl.cpp index d54f83842fb..739dbda4e86 100644 --- a/source/src_pw/stress_func_nl.cpp +++ b/source/src_pw/stress_func_nl.cpp @@ -3,7 +3,8 @@ #include "../module_base/math_ylmreal.h" //calculate the nonlocal pseudopotential stress in PW -void Stress_Func::stress_nl(ModuleBase::matrix& sigma){ +void Stress_Func::stress_nl(ModuleBase::matrix& sigma) +{ ModuleBase::TITLE("Stress_Func","stres_nl"); ModuleBase::timer::tick("Stress_Func","stres_nl"); @@ -34,12 +35,7 @@ void Stress_Func::stress_nl(ModuleBase::matrix& sigma){ } ModuleBase::ComplexMatrix vkb2( nkb, GlobalC::wf.npwx ); for (int ik = 0;ik < GlobalC::kv.nks;ik++) - { - for(int i=0;i<3;i++){ - vkb0[i].zero_out(); - } - vkb2.zero_out(); - + { if (GlobalV::NSPIN==2) GlobalV::CURRENT_SPIN = GlobalC::kv.isk[ik]; GlobalC::wf.npw = GlobalC::kv.ngk[ik]; // generate vkb @@ -52,108 +48,118 @@ void Stress_Func::stress_nl(ModuleBase::matrix& sigma){ // important here ! becp must set zero!! // vkb: Beta(nkb,npw) // becp(nkb,nbnd): - becp.zero_out(); + ModuleBase::timer::tick("Stress", "cal_becp"); + becp.zero_out(); for (int ib=0; ib qvec; - double qvec0[3]; - - for (int ipol = 0; ipol<3; ipol++) + ModuleBase::timer::tick("Stress", "get_dvnl2"); + get_dvnl2(vkb2, ik); + ModuleBase::timer::tick("Stress", "get_dvnl2"); + + ModuleBase::Vector3 qvec; + double qvec0[3]; + + for (int ipol = 0; ipol < 3; ipol++) { - for(int jpol = 0; jpol < ipol+1; jpol++) + for (int jpol = 0; jpol < ipol + 1; jpol++) { - dbecp.zero_out(); + dbecp.zero_out(); vkb1.zero_out(); - for (int i = 0;i < nkb;i++) + ModuleBase::timer::tick("Stress", "get_vkb1"); + for (int i = 0; i < nkb; i++) { - for (int ig=0; ig 1e-16) qm1 = 1.0 / qvec.norm(); + else qm1 = 0; + dbecp_noevc(i,ig) -= 2.0 * conj(vkb2(i,ig)) * qvec0[ipol] * + qvec0[jpol] * qm1 * GlobalC::ucell.tpiba; + } // end ig + } // end i + ModuleBase::timer::tick("Stress", "dbecp_noevc"); + + ModuleBase::timer::tick("Stress", "get_dbecp"); for (int ib=0; ib 1e-8) qm1 = 1.0 / qvec.norm(); - else qm1 = 0; - dbecp(i,ib) += -2.0 * GlobalC::wf.evc[ik](ib,ig) * conj(vkb2(i,ig)) * qvec0[ipol] * qvec0[jpol] * qm1 * GlobalC::ucell.tpiba; + dbecp(i,ib) += GlobalC::wf.evc[ik](ib ,ig) * dbecp_noevc(i, ig); }//end ig }//end i }//end ib - -// don't need to reduce here, keep dbecp different in each processor, -// and at last sum up all the forces. -// Parallel_Reduce::reduce_complex_double_pool( dbecp.ptr, dbecp.ndata); - -// double *cf = new double[GlobalC::ucell.nat*3]; -// ModuleBase::GlobalFunc::ZEROS(cf, GlobalC::ucell.nat); + ModuleBase::timer::tick("Stress", "get_dbecp"); + + // don't need to reduce here, keep + // dbecp different in each + // processor, and at last sum up + // all the forces. + // Parallel_Reduce::reduce_complex_double_pool( + // dbecp.ptr, dbecp.ndata); + + // double *cf = new + // double[GlobalC::ucell.nat*3]; + // ModuleBase::GlobalFunc::ZEROS(cf, + // GlobalC::ucell.nat); + ModuleBase::timer::tick("Stress", "get_final_step"); for (int ib=0; ib2) { - GlobalC::out.printrm(GlobalV::ofs_running, " wg ", wg); + output::printrm(GlobalV::ofs_running, " wg ", wg); this->check_psi(evc); } diff --git a/source/src_pw/wavefunc.h b/source/src_pw/wavefunc.h index 70f76b5df96..b1011009d69 100644 --- a/source/src_pw/wavefunc.h +++ b/source/src_pw/wavefunc.h @@ -16,6 +16,7 @@ class wavefunc : public WF_atomic void allocate_ekb_wg(const int nks); int out_wf; //qianrui modify 2020-10-19 + int out_wf_r=0; // Peize Lin add 2021.11.21 // et : (nks,nbnd),eigenvalues of the hamiltonian // wg : the weight of each k point and band diff --git a/tests/integrate/103_PW_15_CF_CS_S1_smallg/INPUT b/tests/integrate/103_PW_15_CF_CS_S1_smallg/INPUT new file mode 100644 index 00000000000..356657cdc0b --- /dev/null +++ b/tests/integrate/103_PW_15_CF_CS_S1_smallg/INPUT @@ -0,0 +1,26 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 2 +nbands 6 +symmetry 1 + +#Parameters (2.Iteration) +ecutwfc 100 +dr2 1e-9 +niter 100 + +stress 1 +force 1 + +#Parameters (3.Basis) +basis_type pw + +#Parameters (4.Smearing) +smearing gauss +sigma 0.002 + +#Parameters (5.Mixing) +mixing_type plain +mixing_beta 0.7 diff --git a/tests/integrate/108_PW_RE/KPT-G b/tests/integrate/103_PW_15_CF_CS_S1_smallg/KPT similarity index 100% rename from tests/integrate/108_PW_RE/KPT-G rename to tests/integrate/103_PW_15_CF_CS_S1_smallg/KPT diff --git a/tests/integrate/103_PW_15_CF_CS_S1_smallg/STRU b/tests/integrate/103_PW_15_CF_CS_S1_smallg/STRU new file mode 100644 index 00000000000..70a8e268bd2 --- /dev/null +++ b/tests/integrate/103_PW_15_CF_CS_S1_smallg/STRU @@ -0,0 +1,26 @@ +ATOMIC_SPECIES +H 1.000 ../tools/PP_ORB/H_ONCV_PBE-1.0.upf +O 1.000 ../tools/PP_ORB/O_ONCV_PBE-1.0.upf + + +LATTICE_CONSTANT +10 // add lattice constant, 10.58 ang + +LATTICE_VECTORS +1.0 0.0 0.0 +0.0 1.0 0.0 +0.0 0.0 1.0 + +ATOMIC_POSITIONS +Direct //Cartesian or Direct coordinate. + +H // element type +0 // magnetism +2 // number of atoms +0.57155 0.05539 0.000 1 1 1 +0.42845 0.05539 0.000 1 1 1 + +O // Element type +0 // magnetism +1 //number of atoms +0.500 0.000 0.000 1 1 1 diff --git a/tests/integrate/103_PW_15_CF_CS_S1_smallg/jd b/tests/integrate/103_PW_15_CF_CS_S1_smallg/jd new file mode 100644 index 00000000000..eab1d756912 --- /dev/null +++ b/tests/integrate/103_PW_15_CF_CS_S1_smallg/jd @@ -0,0 +1 @@ +test energies, forces, stresses when system is large (small-g components) using SG15 pesudopotential diff --git a/tests/integrate/103_PW_15_CF_CS_S1_smallg/result.ref b/tests/integrate/103_PW_15_CF_CS_S1_smallg/result.ref new file mode 100644 index 00000000000..d6da55bc2fd --- /dev/null +++ b/tests/integrate/103_PW_15_CF_CS_S1_smallg/result.ref @@ -0,0 +1,5 @@ +etotref -418.5390058330596048 +etotperatomref -139.5130019444 +totalforceref 775.141538 +totalstressref 2013.754655 +totaltimeref +8.12 diff --git a/tests/integrate/103_PW_15_CF_CS_S2_smallg/INPUT b/tests/integrate/103_PW_15_CF_CS_S2_smallg/INPUT new file mode 100644 index 00000000000..00ca5e43a41 --- /dev/null +++ b/tests/integrate/103_PW_15_CF_CS_S2_smallg/INPUT @@ -0,0 +1,27 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 2 +nbands 6 +symmetry 1 +nspin 2 + +#Parameters (2.Iteration) +ecutwfc 100 +dr2 1e-9 +niter 100 + +stress 1 +force 1 + +#Parameters (3.Basis) +basis_type pw + +#Parameters (4.Smearing) +smearing gauss +sigma 0.002 + +#Parameters (5.Mixing) +mixing_type plain +mixing_beta 0.7 diff --git a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/KPOINTS b/tests/integrate/103_PW_15_CF_CS_S2_smallg/KPT similarity index 100% rename from tools/SIAB/example1_Si_DZP_SA/14_Si_100/KPOINTS rename to tests/integrate/103_PW_15_CF_CS_S2_smallg/KPT diff --git a/tests/integrate/103_PW_15_CF_CS_S2_smallg/STRU b/tests/integrate/103_PW_15_CF_CS_S2_smallg/STRU new file mode 100644 index 00000000000..a1701da4196 --- /dev/null +++ b/tests/integrate/103_PW_15_CF_CS_S2_smallg/STRU @@ -0,0 +1,25 @@ +ATOMIC_SPECIES +H 1.000 ../tools/PP_ORB/H_ONCV_PBE-1.0.upf +O 1.000 ../tools/PP_ORB/O_ONCV_PBE-1.0.upf + +LATTICE_CONSTANT +10 // add lattice constant, 10.58 ang + +LATTICE_VECTORS +1.0 0.0 0.0 +0.0 1.0 0.0 +0.0 0.0 1.0 + +ATOMIC_POSITIONS +Direct //Cartesian or Direct coordinate. + +H // element type +0 // magnetism +2 // number of atoms +0.57155 0.05539 0.000 1 1 1 +0.42845 0.05539 0.000 1 1 1 + +O // Element type +0 // magnetism +1 //number of atoms +0.500 0.000 0.000 1 1 1 diff --git a/tests/integrate/103_PW_15_CF_CS_S2_smallg/jd b/tests/integrate/103_PW_15_CF_CS_S2_smallg/jd new file mode 100644 index 00000000000..5083a803c60 --- /dev/null +++ b/tests/integrate/103_PW_15_CF_CS_S2_smallg/jd @@ -0,0 +1 @@ +test energies, forces, stresses when system is large (small-g components) and spin component is 2, sg15 pseudopotential diff --git a/tests/integrate/103_PW_15_CF_CS_S2_smallg/result.ref b/tests/integrate/103_PW_15_CF_CS_S2_smallg/result.ref new file mode 100644 index 00000000000..75228ea4133 --- /dev/null +++ b/tests/integrate/103_PW_15_CF_CS_S2_smallg/result.ref @@ -0,0 +1,5 @@ +etotref -418.5390721674327210 +etotperatomref -139.5130240558 +totalforceref 775.141667 +totalstressref 2013.747331 +totaltimeref +19.75 diff --git a/tests/integrate/108_PW_RE/INPUT b/tests/integrate/108_PW_RE/INPUT index 705611ed352..74c0ec0ab82 100644 --- a/tests/integrate/108_PW_RE/INPUT +++ b/tests/integrate/108_PW_RE/INPUT @@ -1,7 +1,6 @@ INPUT_PARAMETERS #Parameters (General) suffix autotest -pseudo_dir ./ ntype 1 nbands 8 calculation relax diff --git a/tests/integrate/108_PW_RE/STRU b/tests/integrate/108_PW_RE/STRU index e48828379d4..c8224f2d5fd 100644 --- a/tests/integrate/108_PW_RE/STRU +++ b/tests/integrate/108_PW_RE/STRU @@ -1,8 +1,5 @@ ATOMIC_SPECIES -Si 1.000 Si_ONCV_PBE-1.0.upf #Element, Mass, Pseudopotential - -NUMERICAL_ORBITAL -../tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb +Si 1.000 ../tools/PP_ORB/Si_ONCV_PBE-1.0.upf #Element, Mass, Pseudopotential LATTICE_CONSTANT 10.2 #Lattice constant diff --git a/tests/integrate/108_PW_RE/Si_ONCV_PBE-1.0.upf b/tests/integrate/108_PW_RE/Si_ONCV_PBE-1.0.upf deleted file mode 100644 index ad493e5e7da..00000000000 --- a/tests/integrate/108_PW_RE/Si_ONCV_PBE-1.0.upf +++ /dev/null @@ -1,1226 +0,0 @@ - - - - This pseudopotential file has been produced using the code - ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) - scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann - The code is available through a link at URL www.mat-simresearch.com. - Documentation with the package provides a full discription of the - input data below. - - - While it is not required under the terms of the GNU GPL, it is - suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) - in any publication using these pseudopotentials. - - - Copyright 2015 The Regents of the University of California - - This work is licensed under the Creative Commons Attribution-ShareAlike - 4.0 International License. To view a copy of this license, visit - http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to - Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. - - This pseudopotential is part of the Schlipf-Gygi norm-conserving - pseudopotential library. Its construction parameters were tuned to - reproduce materials of a training set with very high accuracy and - should be suitable as a general purpose pseudopotential to treat a - variety of different compounds. For details of the construction and - testing of the pseudopotential please refer to: - - [insert reference to paper here] - - We kindly ask that you include this reference in all publications - associated to this pseudopotential. - - - -# ATOM AND REFERENCE CONFIGURATION -# atsym z nc nv iexc psfile - Si 14.00 3 2 4 upf -# -# n l f energy (Ha) - 1 0 2.00 - 2 0 2.00 - 2 1 6.00 - 3 0 2.00 - 3 1 2.00 -# -# PSEUDOPOTENTIAL AND OPTIMIZATION -# lmax - 1 -# -# l, rc, ep, ncon, nbas, qcut - 0 2.26557 -0.39736 5 8 4.77946 - 1 3.56481 -0.14998 5 8 3.13498 -# -# LOCAL POTENTIAL -# lloc, lpopt, rc(5), dvloc0 - 4 5 1.32451 0.00000 -# -# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs -# l, nproj, debl - 0 2 0.46066 - 1 2 0.90802 -# -# MODEL CORE CHARGE -# icmod, fcfact - 0 0.00000 -# -# LOG DERIVATIVE ANALYSIS -# epsh1, epsh2, depsh - -5.00 3.00 0.02 -# -# OUTPUT GRID -# rlmax, drl - 6.00 0.01 -# -# TEST CONFIGURATIONS -# ncnf - 0 -# nvcnf -# n l f - - - - - - - - - 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 - 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 - 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 - 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 - 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 - 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 - 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 - 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 - 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 - 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 - 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 - 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 - 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 - 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 - 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 - 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 - 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 - 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 - 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 - 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 - 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 - 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 - 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 - 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 - 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 - 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 - 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 - 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 - 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 - 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 - 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 - 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 - 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 - 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100 - 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900 - 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700 - 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500 - 2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300 - 3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100 - 3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900 - 3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700 - 3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500 - 3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300 - 3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100 - 3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900 - 3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700 - 3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500 - 3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300 - 3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100 - 3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 3.9800 3.9900 - 4.0000 4.0100 4.0200 4.0300 4.0400 4.0500 4.0600 4.0700 - 4.0800 4.0900 4.1000 4.1100 4.1200 4.1300 4.1400 4.1500 - 4.1600 4.1700 4.1800 4.1900 4.2000 4.2100 4.2200 4.2300 - 4.2400 4.2500 4.2600 4.2700 4.2800 4.2900 4.3000 4.3100 - 4.3200 4.3300 4.3400 4.3500 4.3600 4.3700 4.3800 4.3900 - 4.4000 4.4100 4.4200 4.4300 4.4400 4.4500 4.4600 4.4700 - 4.4800 4.4900 4.5000 4.5100 4.5200 4.5300 4.5400 4.5500 - 4.5600 4.5700 4.5800 4.5900 4.6000 4.6100 4.6200 4.6300 - 4.6400 4.6500 4.6600 4.6700 4.6800 4.6900 4.7000 4.7100 - 4.7200 4.7300 4.7400 4.7500 4.7600 4.7700 4.7800 4.7900 - 4.8000 4.8100 4.8200 4.8300 4.8400 4.8500 4.8600 4.8700 - 4.8800 4.8900 4.9000 4.9100 4.9200 4.9300 4.9400 4.9500 - 4.9600 4.9700 4.9800 4.9900 5.0000 5.0100 5.0200 5.0300 - 5.0400 5.0500 5.0600 5.0700 5.0800 5.0900 5.1000 5.1100 - 5.1200 5.1300 5.1400 5.1500 5.1600 5.1700 5.1800 5.1900 - 5.2000 5.2100 5.2200 5.2300 5.2400 5.2500 5.2600 5.2700 - 5.2800 5.2900 5.3000 5.3100 5.3200 5.3300 5.3400 5.3500 - 5.3600 5.3700 5.3800 5.3900 5.4000 5.4100 5.4200 5.4300 - 5.4400 5.4500 5.4600 5.4700 5.4800 5.4900 5.5000 5.5100 - 5.5200 5.5300 5.5400 5.5500 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2.904981736297e-03 2.940279811822e-03 2.973690478000e-03 3.005141525101e-03 - 3.034570039541e-03 3.061922953757e-03 3.087157536166e-03 3.110241817702e-03 - 3.131154951829e-03 3.149887505274e-03 3.166441677172e-03 3.180831444674e-03 - 3.193082633573e-03 3.203232912874e-03 3.211331712735e-03 3.217440065646e-03 - 3.221630371157e-03 3.223986084957e-03 3.224601333528e-03 3.223580456081e-03 - 3.221037475903e-03 3.217095503681e-03 3.211886075810e-03 3.205548431059e-03 - 3.198228729399e-03 3.190079217132e-03 3.181257342813e-03 3.171924828798e-03 - 3.162246703510e-03 3.152390299804e-03 3.142524225054e-03 3.132817308761e-03 - 3.123437533686e-03 3.114550956631e-03 3.106320625097e-03 3.098905496124e-03 - 3.092459363653e-03 3.087129800722e-03 3.083057122816e-03 3.080373378559e-03 - 3.079201373876e-03 3.079653735572e-03 3.081832020101e-03 3.085825873109e-03 - 3.091712245039e-03 3.099554667856e-03 3.109402597606e-03 3.121290827208e-03 - 3.135238973507e-03 3.151251042221e-03 3.169315074019e-03 3.189402874526e-03 - 3.211469830609e-03 3.235454814822e-03 3.261280179432e-03 3.288851840934e-03 - 3.318059455465e-03 3.348776685037e-03 3.380861553958e-03 3.414156894285e-03 - 3.448490878587e-03 3.483677637711e-03 3.519517960580e-03 3.555800072325e-03 - 3.592300486197e-03 3.628784923618e-03 3.665009295404e-03 3.700720735407e-03 - 3.735658675490e-03 3.769555947609e-03 3.802139894646e-03 3.833133466190e-03 - 3.862256268467e-03 3.889225528837e-03 3.913756924605e-03 3.935565213388e-03 - 3.954364588462e-03 3.969868668286e-03 3.981790016412e-03 3.989839078800e-03 - 3.993722423706e-03 3.993140179336e-03 3.987782591998e-03 3.977325678695e-03 - 3.961426029113e-03 3.939714928071e-03 3.911792123406e-03 3.877219755046e-03 - 3.835517181616e-03 3.786157677058e-03 3.728568198206e-03 3.662133612725e-03 - 3.586206884673e-03 3.500126695999e-03 3.403243789401e-03 3.294956909830e-03 - 3.174758571346e-03 3.042289978904e-03 2.897403318879e-03 2.740228363871e-03 - 2.571239023509e-03 2.391314258589e-03 2.201786833625e-03 2.004472896551e-03 - 1.801675515319e-03 1.596156201209e-03 1.391070172092e-03 1.189863628220e-03 - 9.961344940954e-04 8.134616786739e-04 6.452115826089e-04 4.943339294948e-04 - 3.631615906130e-04 2.532305156145e-04 1.651358718005e-04 9.843887186046e-05 - 5.163555366585e-05 2.219418070574e-05 6.662356652918e-06 8.389366846274e-07 - 0.000000000000e+00 \ No newline at end of file diff --git a/tests/integrate/108_PW_RE/jd b/tests/integrate/108_PW_RE/jd new file mode 100644 index 00000000000..b24b6db630b --- /dev/null +++ b/tests/integrate/108_PW_RE/jd @@ -0,0 +1 @@ +do 2step relax with cg mixing_gg0=1.5 diff --git a/tests/integrate/108_PW_RE/result.ref b/tests/integrate/108_PW_RE/result.ref index 528c05681cc..8c419b1c602 100644 --- a/tests/integrate/108_PW_RE/result.ref +++ b/tests/integrate/108_PW_RE/result.ref @@ -1,5 +1,5 @@ -etotref -211.5049218009896776 +etotref -211.5049218009923493 etotperatomref -105.7524609005 -totalforceref 5.527950 -totalstressref 1205.388514 -totaltimeref +1.74 +totalforceref 5.333244 +totalstressref 831.312220 +totaltimeref +1.24 diff --git a/tests/integrate/108_PW_RE_MB/result.ref b/tests/integrate/108_PW_RE_MB/result.ref index 7c908877b73..16027423727 100644 --- a/tests/integrate/108_PW_RE_MB/result.ref +++ b/tests/integrate/108_PW_RE_MB/result.ref @@ -1,4 +1,4 @@ -etotref -211.6198448461014436 -etotperatomref -105.8099224231 -totalforceref 7.159236 -totaltimeref 1.06 +etotref -211.6198448450466572 +etotperatomref -105.8099224225 +totalforceref 6.582492 +totaltimeref 0.80 diff --git a/tests/integrate/108_PW_RE_MG/result.ref b/tests/integrate/108_PW_RE_MG/result.ref index 8e513c80993..2bb66a0f25d 100644 --- a/tests/integrate/108_PW_RE_MG/result.ref +++ b/tests/integrate/108_PW_RE_MG/result.ref @@ -1,4 +1,4 @@ -etotref -210.7981017046365082 -etotperatomref -105.3990508523 -totalforceref 26.079450 -totaltimeref 0.99 +etotref -210.7981017049479817 +etotperatomref -105.3990508525 +totalforceref 25.502706 +totaltimeref 0.74 diff --git a/tests/integrate/109_PW_CR/result.ref b/tests/integrate/109_PW_CR/result.ref index 0448fb59af0..874e1a6d07c 100644 --- a/tests/integrate/109_PW_CR/result.ref +++ b/tests/integrate/109_PW_CR/result.ref @@ -1,5 +1,5 @@ -etotref -211.8220593792577517 +etotref -211.8220593792583486 etotperatomref -105.9110296896 -totalforceref 0.000108 -totalstressref 706.882101 -totaltimeref +1.57 +totalforceref 0.000046 +totalstressref 348.864350 +totaltimeref +1.14 diff --git a/tests/integrate/120_PW_KP_MD_FIRE/INPUT b/tests/integrate/120_PW_KP_MD_FIRE/INPUT index c65e94831fa..19727a11556 100644 --- a/tests/integrate/120_PW_KP_MD_FIRE/INPUT +++ b/tests/integrate/120_PW_KP_MD_FIRE/INPUT @@ -11,7 +11,7 @@ ecutwfc 20 niter 20 basis_type pw -nstep 2 +nstep 1 stress 1 stress_thr 1e-6 diff --git a/tests/integrate/120_PW_KP_MD_FIRE/STRU b/tests/integrate/120_PW_KP_MD_FIRE/STRU index b89ca4b61fc..1533a93a618 100644 --- a/tests/integrate/120_PW_KP_MD_FIRE/STRU +++ b/tests/integrate/120_PW_KP_MD_FIRE/STRU @@ -1,21 +1,19 @@ ATOMIC_SPECIES -Si 1.000 ../tools/PP_ORB/Si_ONCV_PBE-1.0.upf #Element, Mass, Pseudopotential - -NUMERICAL_ORBITAL -../tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb +Si 1 ../tools/PP_ORB/Si_ONCV_PBE-1.0.upf LATTICE_CONSTANT -10.2 #Lattice constant +10.2 LATTICE_VECTORS -0.5 0.5 0.0 #Lattice vector 1 -0.5 0.0 0.5 #Lattice vector 2 -0.0 0.5 0.5 #Lattice vector 3 +0.5 0.5 0 #latvec1 +0.5 0 0.5 #latvec2 +0 0.5 0.5 #latvec3 ATOMIC_POSITIONS -Cartesian #Cartesian(Unit is LATTICE_CONSTANT) -Si #Name of element -0.0 #Magnetic for this element. -2 #Number of atoms -0.00 0.00 0.00 1 1 1 #x,y,z, move_x, move_y, move_z -0.241 0.255 0.251 1 1 1 +Cartesian + +Si #label +0 #magnetism +2 #number of atoms +0 0 0 m 1 1 1 v -0 0 0 +0.241 0.255 0.251 m 1 1 1 v 0 -0 -0 diff --git a/tests/integrate/120_PW_KP_MD_FIRE/jd b/tests/integrate/120_PW_KP_MD_FIRE/jd index c1bbd769391..d9ba38549ec 100644 --- a/tests/integrate/120_PW_KP_MD_FIRE/jd +++ b/tests/integrate/120_PW_KP_MD_FIRE/jd @@ -1 +1 @@ -This test for FIRE-relax of Si2 crystal, 2step +This test for FIRE-relax of Si2 crystal, 1 step diff --git a/tests/integrate/120_PW_KP_MD_FIRE/result.ref b/tests/integrate/120_PW_KP_MD_FIRE/result.ref index cc502194893..8bf20e168d6 100644 --- a/tests/integrate/120_PW_KP_MD_FIRE/result.ref +++ b/tests/integrate/120_PW_KP_MD_FIRE/result.ref @@ -1,5 +1,5 @@ -etotref -211.7811062943954141 +etotref -211.7811062943954710 etotperatomref -105.8905531472 -totalforceref 5.561068 -totalstressref 893.617043 -totaltimeref +1.39 +totalforceref 2.488928 +totalstressref 438.340529 +totaltimeref +1.28463 diff --git a/tests/integrate/120_PW_KP_MD_NVErestart/INPUT b/tests/integrate/120_PW_KP_MD_NVE/INPUT similarity index 90% rename from tests/integrate/120_PW_KP_MD_NVErestart/INPUT rename to tests/integrate/120_PW_KP_MD_NVE/INPUT index eb5f416379d..e90a9cc6293 100644 --- a/tests/integrate/120_PW_KP_MD_NVErestart/INPUT +++ b/tests/integrate/120_PW_KP_MD_NVE/INPUT @@ -11,7 +11,7 @@ ecutwfc 20 niter 20 basis_type pw -nstep 2 +nstep 1 stress 1 stress_thr 1e-6 @@ -23,6 +23,6 @@ mixing_type pulay mixing_beta 0.7 md_mdtype 0 -md_rstmd 1 +md_rstmd 0 read_file_dir ./ diff --git a/tests/integrate/120_PW_KP_MD_NVErestart/KPT b/tests/integrate/120_PW_KP_MD_NVE/KPT similarity index 100% rename from tests/integrate/120_PW_KP_MD_NVErestart/KPT rename to tests/integrate/120_PW_KP_MD_NVE/KPT diff --git a/tests/integrate/120_PW_KP_MD_NVE/STRU b/tests/integrate/120_PW_KP_MD_NVE/STRU new file mode 100644 index 00000000000..61c03e29107 --- /dev/null +++ b/tests/integrate/120_PW_KP_MD_NVE/STRU @@ -0,0 +1,19 @@ +ATOMIC_SPECIES +Si 1 ../tools/PP_ORB/Si_ONCV_PBE-1.0.upf + +LATTICE_CONSTANT +10.2 + +LATTICE_VECTORS +0.5 0.5 0 #latvec1 +0.5 0 0.5 #latvec2 +0 0.5 0.5 #latvec3 + +ATOMIC_POSITIONS +Cartesian + +Si #label +0 #magnetism +2 #number of atoms +0 0 0 m 1 1 1 v 0 0 0 +0.241 0.255 0.251 m 1 1 1 v 0 0 0 diff --git a/tests/integrate/120_PW_KP_MD_NVE/jd b/tests/integrate/120_PW_KP_MD_NVE/jd new file mode 100644 index 00000000000..3b36fabd98e --- /dev/null +++ b/tests/integrate/120_PW_KP_MD_NVE/jd @@ -0,0 +1 @@ +This test for MD-NVE of Si2 crystal, 1 step diff --git a/tests/integrate/120_PW_KP_MD_NVE/result.ref b/tests/integrate/120_PW_KP_MD_NVE/result.ref new file mode 100644 index 00000000000..34ca9d5f18f --- /dev/null +++ b/tests/integrate/120_PW_KP_MD_NVE/result.ref @@ -0,0 +1,5 @@ +etotref -211.7811062943954710 +etotperatomref -105.8905531472 +totalforceref 2.488928 +totalstressref 438.340529 +totaltimeref +1.29656 diff --git a/tests/integrate/120_PW_KP_MD_NVErestart/Restart_md.dat b/tests/integrate/120_PW_KP_MD_NVErestart/Restart_md.dat deleted file mode 100644 index 2c93e775482..00000000000 --- a/tests/integrate/120_PW_KP_MD_NVErestart/Restart_md.dat +++ /dev/null @@ -1,6 +0,0 @@ -MD_RESTART -ATOM_NUMBERS: 2 -ION_VELOCITIES_(a.u.): -0.000321337180921 -0.000185376660953 -5.67166382111e-05 --0.000321337180921 0.000185376660953 5.67166382111e-05 -step: 10 diff --git a/tests/integrate/120_PW_KP_MD_NVErestart/jd b/tests/integrate/120_PW_KP_MD_NVErestart/jd deleted file mode 100644 index 15e2007074d..00000000000 --- a/tests/integrate/120_PW_KP_MD_NVErestart/jd +++ /dev/null @@ -1 +0,0 @@ -This test for MD-NVE of Si2 crystal, restart md, 2step diff --git a/tests/integrate/120_PW_KP_MD_NVErestart/result.ref b/tests/integrate/120_PW_KP_MD_NVErestart/result.ref deleted file mode 100644 index 228bd21e06d..00000000000 --- a/tests/integrate/120_PW_KP_MD_NVErestart/result.ref +++ /dev/null @@ -1,5 +0,0 @@ -etotref -211.7752380654936530 -etotperatomref -105.8876190327 -totalforceref 5.947060 -totalstressref 904.797999 -totaltimeref +1.32 diff --git a/tests/integrate/120_PW_KP_MD_NVTrestart/INPUT b/tests/integrate/120_PW_KP_MD_NVT/INPUT similarity index 83% rename from tests/integrate/120_PW_KP_MD_NVTrestart/INPUT rename to tests/integrate/120_PW_KP_MD_NVT/INPUT index 1bf41ebe3eb..3f218c302dd 100644 --- a/tests/integrate/120_PW_KP_MD_NVTrestart/INPUT +++ b/tests/integrate/120_PW_KP_MD_NVT/INPUT @@ -12,7 +12,7 @@ ecutwfc 20 niter 20 basis_type pw -nstep 2 +nstep 1 stress 1 stress_thr 1e-6 @@ -23,7 +23,8 @@ ks_solver cg mixing_type pulay mixing_beta 0.7 -md_mdtype 1 +md_mdtype 2 +md_tfreq 0.1 md_tfirst 10 md_dt 1 -md_rstmd 1 +md_rstmd 0 diff --git a/tests/integrate/120_PW_KP_MD_NVTrestart/KPT b/tests/integrate/120_PW_KP_MD_NVT/KPT similarity index 100% rename from tests/integrate/120_PW_KP_MD_NVTrestart/KPT rename to tests/integrate/120_PW_KP_MD_NVT/KPT diff --git a/tests/integrate/120_PW_KP_MD_NVT/STRU b/tests/integrate/120_PW_KP_MD_NVT/STRU new file mode 100644 index 00000000000..49f3f950509 --- /dev/null +++ b/tests/integrate/120_PW_KP_MD_NVT/STRU @@ -0,0 +1,19 @@ +ATOMIC_SPECIES +Si 1 ../tools/PP_ORB/Si_ONCV_PBE-1.0.upf + +LATTICE_CONSTANT +10.2 + +LATTICE_VECTORS +0.5 0.5 0 #latvec1 +0.5 0 0.5 #latvec2 +0 0.5 0.5 #latvec3 + +ATOMIC_POSITIONS +Cartesian + +Si #label +0 #magnetism +2 #number of atoms +0 0 0 m 1 1 1 v -8.2024241958e-05 3.02182240507e-05 0.000135711648533 +0.241 0.255 0.250999999999 m 1 1 1 v 8.2024241958e-05 -3.02182240507e-05 -0.000135711648533 diff --git a/tests/integrate/120_PW_KP_MD_NVT/jd b/tests/integrate/120_PW_KP_MD_NVT/jd new file mode 100644 index 00000000000..285d9efecdf --- /dev/null +++ b/tests/integrate/120_PW_KP_MD_NVT/jd @@ -0,0 +1 @@ +This test for MD-NVT of Si2 crystal, 1 step diff --git a/tests/integrate/120_PW_KP_MD_NVT/result.ref b/tests/integrate/120_PW_KP_MD_NVT/result.ref new file mode 100644 index 00000000000..8ea7562f6d9 --- /dev/null +++ b/tests/integrate/120_PW_KP_MD_NVT/result.ref @@ -0,0 +1,5 @@ +etotref -211.7844155910110260 +etotperatomref -105.8922077955 +totalforceref 2.079832 +totalstressref 427.615154 +totaltimeref +1.24968 diff --git a/tests/integrate/120_PW_KP_MD_NVTrestart/Restart_md.dat b/tests/integrate/120_PW_KP_MD_NVTrestart/Restart_md.dat deleted file mode 100644 index 20009c1441f..00000000000 --- a/tests/integrate/120_PW_KP_MD_NVTrestart/Restart_md.dat +++ /dev/null @@ -1,36 +0,0 @@ -MD_RESTART -ATOM_NUMBERS: 2 -ION_VELOCITIES_(a.u.): --0.000130945030476 2.79730292348e-05 -0.000157221182554 -0.000106363280918 -0.000238982728582 -2.55057535517e-05 -step: 5 - -MD_THERMOSTAT -MNHC: 4 -G: --3.993805685e-07 -3.02411942064e-05 1.3408837359e-05 --1.1037345282e-05 7.24834197185e-05 -3.04818143596e-05 -4.50410448723e-06 -1.67254294008e-05 5.33800900302e-05 -7.34144026349e-05 -2.0660824572e-05 -2.94133004268e-05 -1.49245543078e-05 1.03257235796e-06 -3.1050391996e-05 --5.32563405729e-06 -2.23078709672e-05 2.86682085365e-05 -5.35439470003e-06 -1.38736223942e-05 3.9504947691e-06 --3.16226400027e-05 8.17730268432e-05 -1.8329249568e-05 -NHCeta: --0.227003735117 -0.25872142019 -0.344202029312 -0.301337184228 -0.335766726842 -0.148127734155 --0.120564223738 -0.207284014662 -0.173429824201 -0.447293772109 -0.467640832981 0.0933314054648 -0.179298023515 -0.351574853038 -0.329551485514 -0.367572755901 0.239000158397 -0.0963909705202 --0.282795753186 0.0256752598918 0.00108583419927 -0.0532622233137 0.145705274104 -0.401822967153 -NHCpeta: -0.25683500646 0.165074998788 0.393821189458 -0.437755608618 0.141679622137 0.0641247370697 --0.291491155725 0.244199687896 -0.0335642601928 -0.219177043273 0.130650446733 0.331708015767 -0.259836143142 -0.180139804258 0.254862022217 --0.00911045292688 0.454832796869 0.155964762244 --0.145784802137 0.020469708001 0.0845163084329 --0.0766133496053 0.0868188966612 -0.689609917794 diff --git a/tests/integrate/120_PW_KP_MD_NVTrestart/STRU b/tests/integrate/120_PW_KP_MD_NVTrestart/STRU deleted file mode 100644 index b89ca4b61fc..00000000000 --- a/tests/integrate/120_PW_KP_MD_NVTrestart/STRU +++ /dev/null @@ -1,21 +0,0 @@ -ATOMIC_SPECIES -Si 1.000 ../tools/PP_ORB/Si_ONCV_PBE-1.0.upf #Element, Mass, Pseudopotential - -NUMERICAL_ORBITAL -../tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb - -LATTICE_CONSTANT -10.2 #Lattice constant - -LATTICE_VECTORS -0.5 0.5 0.0 #Lattice vector 1 -0.5 0.0 0.5 #Lattice vector 2 -0.0 0.5 0.5 #Lattice vector 3 - -ATOMIC_POSITIONS -Cartesian #Cartesian(Unit is LATTICE_CONSTANT) -Si #Name of element -0.0 #Magnetic for this element. -2 #Number of atoms -0.00 0.00 0.00 1 1 1 #x,y,z, move_x, move_y, move_z -0.241 0.255 0.251 1 1 1 diff --git a/tests/integrate/120_PW_KP_MD_NVTrestart/jd b/tests/integrate/120_PW_KP_MD_NVTrestart/jd deleted file mode 100644 index 0b212613eb2..00000000000 --- a/tests/integrate/120_PW_KP_MD_NVTrestart/jd +++ /dev/null @@ -1 +0,0 @@ -This test for MD-NVT of Si2 crystal, restart md, 2step diff --git a/tests/integrate/120_PW_KP_MD_NVTrestart/result.ref b/tests/integrate/120_PW_KP_MD_NVTrestart/result.ref deleted file mode 100644 index 1db123d07b1..00000000000 --- a/tests/integrate/120_PW_KP_MD_NVTrestart/result.ref +++ /dev/null @@ -1,5 +0,0 @@ -etotref -211.7925263707673764 -etotperatomref -105.8962631854 -totalforceref 4.681734 -totalstressref 868.485754 -totaltimeref +1.44 diff --git a/tests/integrate/170_PW_MD_1O/INPUT b/tests/integrate/170_PW_MD_1O/INPUT new file mode 100644 index 00000000000..2cf6441bb21 --- /dev/null +++ b/tests/integrate/170_PW_MD_1O/INPUT @@ -0,0 +1,27 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +ntype 1 +nbands 8 +calculation md + +#Parameters (Accuracy) +ecutwfc 20 +niter 50 +dr2 1.0e-8 + +basis_type pw +nstep 3 + +stress 1 +stress_thr 1e-6 +force 1 +force_thr_ev 1.0e-3 + +mixing_type pulay +mixing_beta 0.7 + +charge_extrap first-order + +md_tfirst 10 +md_tfreq 0.1 diff --git a/tests/integrate/220_NO_KP_MD_NVErestart/KPT b/tests/integrate/170_PW_MD_1O/KPT similarity index 100% rename from tests/integrate/220_NO_KP_MD_NVErestart/KPT rename to tests/integrate/170_PW_MD_1O/KPT diff --git a/tests/integrate/170_PW_MD_1O/STRU b/tests/integrate/170_PW_MD_1O/STRU new file mode 100644 index 00000000000..1a0f7c39e37 --- /dev/null +++ b/tests/integrate/170_PW_MD_1O/STRU @@ -0,0 +1,19 @@ +ATOMIC_SPECIES +Si 1 ../tools/PP_ORB/Si_ONCV_PBE-1.0.upf + +LATTICE_CONSTANT +10.2 + +LATTICE_VECTORS +0.5 0.5 0 #latvec1 +0.5 0 0.5 #latvec2 +0 0.5 0.5 #latvec3 + +ATOMIC_POSITIONS +Cartesian + +Si #label +0 #magnetism +2 #number of atoms +0 0 0 m 1 1 1 v -8.2024241958e-05 3.02182240507e-05 0.000135711648533 +0.25 0.25 0.25 m 1 1 1 v 8.2024241958e-05 -3.02182240507e-05 -0.000135711648533 diff --git a/tests/integrate/170_PW_MD_1O/jd b/tests/integrate/170_PW_MD_1O/jd new file mode 100644 index 00000000000..d881ebd935a --- /dev/null +++ b/tests/integrate/170_PW_MD_1O/jd @@ -0,0 +1 @@ +test first-order charge extrapolation in MD, 3 MD STEP diff --git a/tests/integrate/170_PW_MD_1O/result.ref b/tests/integrate/170_PW_MD_1O/result.ref new file mode 100644 index 00000000000..b2077de7965 --- /dev/null +++ b/tests/integrate/170_PW_MD_1O/result.ref @@ -0,0 +1,5 @@ +etotref -211.7989630494656978 +etotperatomref -105.8994815247 +totalforceref 0.673690 +totalstressref 387.297998 +totaltimeref +1.84794 diff --git a/tests/integrate/170_PW_MD_2O/INPUT b/tests/integrate/170_PW_MD_2O/INPUT new file mode 100644 index 00000000000..8947930f5ed --- /dev/null +++ b/tests/integrate/170_PW_MD_2O/INPUT @@ -0,0 +1,27 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +ntype 1 +nbands 8 +calculation md + +#Parameters (Accuracy) +ecutwfc 20 +niter 50 +dr2 1.0e-8 + +basis_type pw +nstep 3 + +stress 1 +stress_thr 1e-6 +force 1 +force_thr_ev 1.0e-3 + +mixing_type pulay +mixing_beta 0.7 + +charge_extrap second-order + +md_tfirst 10 +md_tfreq 0.1 diff --git a/tests/integrate/220_NO_KP_MD_NVTrestart/KPT b/tests/integrate/170_PW_MD_2O/KPT similarity index 100% rename from tests/integrate/220_NO_KP_MD_NVTrestart/KPT rename to tests/integrate/170_PW_MD_2O/KPT diff --git a/tests/integrate/170_PW_MD_2O/STRU b/tests/integrate/170_PW_MD_2O/STRU new file mode 100644 index 00000000000..1a0f7c39e37 --- /dev/null +++ b/tests/integrate/170_PW_MD_2O/STRU @@ -0,0 +1,19 @@ +ATOMIC_SPECIES +Si 1 ../tools/PP_ORB/Si_ONCV_PBE-1.0.upf + +LATTICE_CONSTANT +10.2 + +LATTICE_VECTORS +0.5 0.5 0 #latvec1 +0.5 0 0.5 #latvec2 +0 0.5 0.5 #latvec3 + +ATOMIC_POSITIONS +Cartesian + +Si #label +0 #magnetism +2 #number of atoms +0 0 0 m 1 1 1 v -8.2024241958e-05 3.02182240507e-05 0.000135711648533 +0.25 0.25 0.25 m 1 1 1 v 8.2024241958e-05 -3.02182240507e-05 -0.000135711648533 diff --git a/tests/integrate/170_PW_MD_2O/jd b/tests/integrate/170_PW_MD_2O/jd new file mode 100644 index 00000000000..d881ebd935a --- /dev/null +++ b/tests/integrate/170_PW_MD_2O/jd @@ -0,0 +1 @@ +test first-order charge extrapolation in MD, 3 MD STEP diff --git a/tests/integrate/170_PW_MD_2O/result.ref b/tests/integrate/170_PW_MD_2O/result.ref new file mode 100644 index 00000000000..94ca660d4e8 --- /dev/null +++ b/tests/integrate/170_PW_MD_2O/result.ref @@ -0,0 +1,5 @@ +etotref -211.7989629812969099 +etotperatomref -105.8994814906 +totalforceref 0.674650 +totalstressref 387.345111 +totaltimeref +1.77587 diff --git a/tests/integrate/201_NO_15_f_pseudopots/INPUT b/tests/integrate/201_NO_15_f_pseudopots/INPUT new file mode 100644 index 00000000000..4734ea21ed1 --- /dev/null +++ b/tests/integrate/201_NO_15_f_pseudopots/INPUT @@ -0,0 +1,24 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 1 +nbands 8 +symmetry 1 +pseudo_type upf201 + +#Parameters (2.Iteration) +ecutwfc 20 +dr2 1e-8 +niter 50 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing gauss +sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.7 diff --git a/tests/integrate/108_PW_RE/KPT-K b/tests/integrate/201_NO_15_f_pseudopots/KPT similarity index 100% rename from tests/integrate/108_PW_RE/KPT-K rename to tests/integrate/201_NO_15_f_pseudopots/KPT diff --git a/tests/integrate/201_NO_15_f_pseudopots/STRU b/tests/integrate/201_NO_15_f_pseudopots/STRU new file mode 100644 index 00000000000..274c56003a8 --- /dev/null +++ b/tests/integrate/201_NO_15_f_pseudopots/STRU @@ -0,0 +1,21 @@ +ATOMIC_SPECIES +Ce 140.115 ../tools/PP_ORB/58_Ce.UPF + +NUMERICAL_ORBITAL +../tools/PP_ORB/Ce_gga_8au_80Ry_4s2p2d2f.Orb + +LATTICE_CONSTANT +8.92 + +LATTICE_VECTORS +0.5 0.5 0.0 +0.5 0.0 0.5 +0.0 0.5 0.5 + +ATOMIC_POSITIONS +Direct + +Ce +0.0 +1 +0.00 0.00 0.00 1 1 1 diff --git a/tests/integrate/201_NO_15_f_pseudopots/jd b/tests/integrate/201_NO_15_f_pseudopots/jd new file mode 100644 index 00000000000..4f49816e744 --- /dev/null +++ b/tests/integrate/201_NO_15_f_pseudopots/jd @@ -0,0 +1 @@ +test SG15 pseudopotential and orbital for structure containing f electron, symmetry=on diff --git a/tests/integrate/201_NO_15_f_pseudopots/result.ref b/tests/integrate/201_NO_15_f_pseudopots/result.ref new file mode 100644 index 00000000000..f6de79033ce --- /dev/null +++ b/tests/integrate/201_NO_15_f_pseudopots/result.ref @@ -0,0 +1,3 @@ +etotref -3454.453537915334 +etotperatomref -3454.4535379153 +totaltimeref 7.0 diff --git a/tests/integrate/201_NO_15_pseudopots/INPUT b/tests/integrate/201_NO_15_pseudopots/INPUT new file mode 100644 index 00000000000..54fb5c3cb38 --- /dev/null +++ b/tests/integrate/201_NO_15_pseudopots/INPUT @@ -0,0 +1,25 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 1 +nbands 6 +symmetry 1 +pseudo_type upf201 + +#Parameters (2.Iteration) +ecutwfc 20 +dr2 1e-6 +niter 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing gauss +sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.3 diff --git a/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/KPOINTS b/tests/integrate/201_NO_15_pseudopots/KPT similarity index 100% rename from tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/KPOINTS rename to tests/integrate/201_NO_15_pseudopots/KPT diff --git a/tests/integrate/201_NO_15_pseudopots/STRU b/tests/integrate/201_NO_15_pseudopots/STRU new file mode 100644 index 00000000000..9de136f2df6 --- /dev/null +++ b/tests/integrate/201_NO_15_pseudopots/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 14 ../tools/PP_ORB/Si_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +../tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +10.2 // add lattice constant + +LATTICE_VECTORS +0.5 0.5 0.0 +0.5 0.0 0.5 +0.0 0.5 0.5 + +ATOMIC_POSITIONS +Direct + +Si // Element type +0.0 // magnetism +2 +0.00 0.00 0.00 1 1 1 +0.25 0.25 0.25 1 1 1 diff --git a/tests/integrate/201_NO_15_pseudopots/jd b/tests/integrate/201_NO_15_pseudopots/jd new file mode 100644 index 00000000000..cb1735a7035 --- /dev/null +++ b/tests/integrate/201_NO_15_pseudopots/jd @@ -0,0 +1 @@ +teset SG15 pseudopotential with LCAO basis, symmetry=on diff --git a/tests/integrate/201_NO_15_pseudopots/result.ref b/tests/integrate/201_NO_15_pseudopots/result.ref new file mode 100644 index 00000000000..231f29df46d --- /dev/null +++ b/tests/integrate/201_NO_15_pseudopots/result.ref @@ -0,0 +1,3 @@ +etotref -197.1510816936913 +etotperatomref -98.5755408468 +totaltimeref 4.1 diff --git a/tests/integrate/201_NO_OU_pseudopots/INPUT b/tests/integrate/201_NO_OU_pseudopots/INPUT new file mode 100644 index 00000000000..c365de703d4 --- /dev/null +++ b/tests/integrate/201_NO_OU_pseudopots/INPUT @@ -0,0 +1,27 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 1 +nbands 6 +symmetry 1 + +#Parameters (2.Iteration) +ecutwfc 20 +dr2 1e-6 +niter 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing gauss +sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.3 + +force 1 +force_thr_ev 1.0e-3 diff --git a/tests/integrate/201_NO_OU_pseudopots/KPT b/tests/integrate/201_NO_OU_pseudopots/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/201_NO_OU_pseudopots/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/201_NO_OU_pseudopots/STRU b/tests/integrate/201_NO_OU_pseudopots/STRU new file mode 100644 index 00000000000..7e677644fef --- /dev/null +++ b/tests/integrate/201_NO_OU_pseudopots/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 14 ../tools/PP_ORB/Si.pz-vbc.UPF + +NUMERICAL_ORBITAL +../tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +10.2 // add lattice constant + +LATTICE_VECTORS +0.5 0.5 0.0 +0.5 0.0 0.5 +0.0 0.5 0.5 + +ATOMIC_POSITIONS +Direct + +Si // Element type +0.0 // magnetism +2 +0.00 0.00 0.00 1 1 1 +0.25 0.25 0.26 1 1 1 diff --git a/tests/integrate/201_NO_OU_pseudopots/jd b/tests/integrate/201_NO_OU_pseudopots/jd new file mode 100644 index 00000000000..546ac2268cf --- /dev/null +++ b/tests/integrate/201_NO_OU_pseudopots/jd @@ -0,0 +1 @@ +teset UPF-1.0 pseudopotential with LCAO basis, symmetry=on diff --git a/tests/integrate/201_NO_OU_pseudopots/result.ref b/tests/integrate/201_NO_OU_pseudopots/result.ref new file mode 100644 index 00000000000..1147994f93d --- /dev/null +++ b/tests/integrate/201_NO_OU_pseudopots/result.ref @@ -0,0 +1,4 @@ +etotref -212.7076086748528 +etotperatomref -106.3538043374 +totalforceref 2.022356 +totaltimeref 8.1 diff --git a/tests/integrate/201_NO_upf201_pseudopots/INPUT b/tests/integrate/201_NO_upf201_pseudopots/INPUT new file mode 100644 index 00000000000..57bd7761505 --- /dev/null +++ b/tests/integrate/201_NO_upf201_pseudopots/INPUT @@ -0,0 +1,25 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 1 +nbands 6 +symmetry 1 +pseudo_type upf201 + +#Parameters (2.Iteration) +ecutwfc 20 +dr2 1e-6 +niter 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing gauss +sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.7 diff --git a/tests/integrate/201_NO_upf201_pseudopots/KPT b/tests/integrate/201_NO_upf201_pseudopots/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/201_NO_upf201_pseudopots/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/201_NO_upf201_pseudopots/STRU b/tests/integrate/201_NO_upf201_pseudopots/STRU new file mode 100644 index 00000000000..be3e43fedcb --- /dev/null +++ b/tests/integrate/201_NO_upf201_pseudopots/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 28 ../tools/PP_ORB/Si.pz-n-nc.UPF + +NUMERICAL_ORBITAL +../tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +10.2 // add lattice constant + +LATTICE_VECTORS +0.5 0.5 0.0 +0.5 0.0 0.5 +0.0 0.5 0.5 + +ATOMIC_POSITIONS +Direct + +Si // Element type +0.0 // magnetism +2 +0.00 0.00 0.00 1 1 1 +0.25 0.25 0.25 1 1 1 diff --git a/tests/integrate/201_NO_upf201_pseudopots/jd b/tests/integrate/201_NO_upf201_pseudopots/jd new file mode 100644 index 00000000000..eb37ed4384a --- /dev/null +++ b/tests/integrate/201_NO_upf201_pseudopots/jd @@ -0,0 +1 @@ +test upf201 pseudopotential, symmetry=on diff --git a/tests/integrate/201_NO_upf201_pseudopots/result.ref b/tests/integrate/201_NO_upf201_pseudopots/result.ref new file mode 100644 index 00000000000..e2a747fb925 --- /dev/null +++ b/tests/integrate/201_NO_upf201_pseudopots/result.ref @@ -0,0 +1,3 @@ +etotref -260.9627868869136 +etotperatomref -130.4813934435 +totaltimeref 3.1 diff --git a/tests/integrate/203_NO_CF_CS_S1_smallg/INPUT b/tests/integrate/203_NO_CF_CS_S1_smallg/INPUT new file mode 100644 index 00000000000..b567787b921 --- /dev/null +++ b/tests/integrate/203_NO_CF_CS_S1_smallg/INPUT @@ -0,0 +1,26 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 2 +nbands 6 +symmetry 1 + +#Parameters (2.Iteration) +ecutwfc 100 +dr2 1e-9 +niter 100 + +stress 1 +force 1 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing gauss +sigma 0.002 + +#Parameters (5.Mixing) +mixing_type plain +mixing_beta 0.7 diff --git a/tests/integrate/203_NO_CF_CS_S1_smallg/KPT b/tests/integrate/203_NO_CF_CS_S1_smallg/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/203_NO_CF_CS_S1_smallg/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/203_NO_CF_CS_S1_smallg/STRU b/tests/integrate/203_NO_CF_CS_S1_smallg/STRU new file mode 100644 index 00000000000..190227a8cb7 --- /dev/null +++ b/tests/integrate/203_NO_CF_CS_S1_smallg/STRU @@ -0,0 +1,30 @@ +ATOMIC_SPECIES +H 1.000 ../tools/PP_ORB/H_ONCV_PBE-1.0.upf +O 1.000 ../tools/PP_ORB/O_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +../tools/PP_ORB/H_gga_6au_60Ry_2s1p.orb +../tools/PP_ORB/O_gga_6au_60Ry_2s2p1d.orb + + +LATTICE_CONSTANT +10 // add lattice constant, 10.58 ang + +LATTICE_VECTORS +1.0 0.0 0.0 +0.0 1.0 0.0 +0.0 0.0 1.0 + +ATOMIC_POSITIONS +Direct //Cartesian or Direct coordinate. + +H // element type +0 // magnetism +2 // number of atoms +0.57155 0.05539 0.000 1 1 1 +0.42845 0.05539 0.000 1 1 1 + +O // Element type +0 // magnetism +1 //number of atoms +0.500 0.000 0.000 1 1 1 diff --git a/tests/integrate/203_NO_CF_CS_S1_smallg/jd b/tests/integrate/203_NO_CF_CS_S1_smallg/jd new file mode 100644 index 00000000000..35c4ebb78a9 --- /dev/null +++ b/tests/integrate/203_NO_CF_CS_S1_smallg/jd @@ -0,0 +1 @@ +test energies, forces, stresses when system is large (small-g components) in lcao base set diff --git a/tests/integrate/203_NO_CF_CS_S1_smallg/result.ref b/tests/integrate/203_NO_CF_CS_S1_smallg/result.ref new file mode 100644 index 00000000000..32abd3d9fb5 --- /dev/null +++ b/tests/integrate/203_NO_CF_CS_S1_smallg/result.ref @@ -0,0 +1,5 @@ +etotref -414.5973891123759358 +etotperatomref -138.1991297041 +totalforceref 809.898290 +totalstressref 2099.709007 +totaltimeref +16.73 diff --git a/tests/integrate/203_NO_CF_CS_S2_smallg/INPUT b/tests/integrate/203_NO_CF_CS_S2_smallg/INPUT new file mode 100644 index 00000000000..7bff0bfe9d4 --- /dev/null +++ b/tests/integrate/203_NO_CF_CS_S2_smallg/INPUT @@ -0,0 +1,27 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 2 +nbands 6 +symmetry 1 +nspin 2 + +#Parameters (2.Iteration) +ecutwfc 100 +dr2 1e-9 +niter 100 + +stress 1 +force 1 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing gauss +sigma 0.002 + +#Parameters (5.Mixing) +mixing_type plain +mixing_beta 0.7 diff --git a/tests/integrate/203_NO_CF_CS_S2_smallg/KPT b/tests/integrate/203_NO_CF_CS_S2_smallg/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/203_NO_CF_CS_S2_smallg/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/203_NO_CF_CS_S2_smallg/STRU b/tests/integrate/203_NO_CF_CS_S2_smallg/STRU new file mode 100644 index 00000000000..41fdbba493b --- /dev/null +++ b/tests/integrate/203_NO_CF_CS_S2_smallg/STRU @@ -0,0 +1,29 @@ +ATOMIC_SPECIES +H 1.000 ../tools/PP_ORB/H_ONCV_PBE-1.0.upf +O 1.000 ../tools/PP_ORB/O_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +../tools/PP_ORB/H_gga_6au_60Ry_2s1p.orb +../tools/PP_ORB/O_gga_6au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +10 // add lattice constant, 10.58 ang + +LATTICE_VECTORS +1.0 0.0 0.0 +0.0 1.0 0.0 +0.0 0.0 1.0 + +ATOMIC_POSITIONS +Direct //Cartesian or Direct coordinate. + +H // element type +0 // magnetism +2 // number of atoms +0.57155 0.05539 0.000 1 1 1 +0.42845 0.05539 0.000 1 1 1 + +O // Element type +0 // magnetism +1 //number of atoms +0.500 0.000 0.000 1 1 1 diff --git a/tests/integrate/203_NO_CF_CS_S2_smallg/jd b/tests/integrate/203_NO_CF_CS_S2_smallg/jd new file mode 100644 index 00000000000..2724c236f4a --- /dev/null +++ b/tests/integrate/203_NO_CF_CS_S2_smallg/jd @@ -0,0 +1 @@ +test energies, forces, stresses when system is large (small-g components) and spin component is 2 diff --git a/tests/integrate/203_NO_CF_CS_S2_smallg/result.ref b/tests/integrate/203_NO_CF_CS_S2_smallg/result.ref new file mode 100644 index 00000000000..cd98850ff80 --- /dev/null +++ b/tests/integrate/203_NO_CF_CS_S2_smallg/result.ref @@ -0,0 +1,5 @@ +etotref -414.5974371061202532 +etotperatomref -138.1991457020 +totalforceref 809.898130 +totalstressref 2099.705596 +totaltimeref +29.85 diff --git a/tests/integrate/204_NO_KP_NC/INPUT b/tests/integrate/204_NO_KP_NC/INPUT new file mode 100644 index 00000000000..4e99e6785b3 --- /dev/null +++ b/tests/integrate/204_NO_KP_NC/INPUT @@ -0,0 +1,28 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 1 +nbands 8 +symmetry 0 +pseudo_dir ../tools/PP_ORB/ +gamma_only 0 + +#Parameters (2.Iteration) +ecutwfc 20 +dr2 1e-8 +niter 100 + +nspin 2 +noncolin 1 +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing fixed +sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.7 + diff --git a/tests/integrate/204_NO_KP_NC/KPT b/tests/integrate/204_NO_KP_NC/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/204_NO_KP_NC/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/204_NO_KP_NC/STRU b/tests/integrate/204_NO_KP_NC/STRU new file mode 100644 index 00000000000..79bc0b1d1a4 --- /dev/null +++ b/tests/integrate/204_NO_KP_NC/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 14 Si.pz-vbc.UPF + +LATTICE_CONSTANT +10.2 // add lattice constant + +NUMERICAL_ORBITAL +../tools/PP_ORB/Si_lda_8.0au_50Ry_2s2p1d + +LATTICE_VECTORS +0.5 0.5 0.0 +0.5 0.0 0.5 +0.0 0.5 0.5 + +ATOMIC_POSITIONS +Direct + +Si // Element type +1.0 // magnetism +2 +0.00 0.00 0.00 1 1 1 angle1 90 angle2 0 +0.25 0.25 0.25 1 1 1 angle1 90 angle2 180 diff --git a/tests/integrate/204_NO_KP_NC/jd b/tests/integrate/204_NO_KP_NC/jd new file mode 100644 index 00000000000..ebb1922868c --- /dev/null +++ b/tests/integrate/204_NO_KP_NC/jd @@ -0,0 +1 @@ +non-collinear Si Anti-ferromagnetic and lcao basis calculation diff --git a/tests/integrate/204_NO_KP_NC/result.ref b/tests/integrate/204_NO_KP_NC/result.ref new file mode 100644 index 00000000000..d50df729ae5 --- /dev/null +++ b/tests/integrate/204_NO_KP_NC/result.ref @@ -0,0 +1,3 @@ +etotref -319.8942103569556 +etotperatomref -159.9471051785 +totaltimeref 93. diff --git a/tests/integrate/204_NO_NC_magnetic/INPUT b/tests/integrate/204_NO_NC_magnetic/INPUT new file mode 100644 index 00000000000..128ca7d12b1 --- /dev/null +++ b/tests/integrate/204_NO_NC_magnetic/INPUT @@ -0,0 +1,28 @@ +INPUT_PARAMETERS +suffix autotest +ntype 1 +#nbands 40 + +calculation scf +nspin 2 +ecutwfc 15 +dr2 1.0e-8 +niter 200 +out_charge 0 + +#start_charge file +#out_dos 1 +#dos_sigma 0.05 +#out_band 1 +noncolin 1 +smearing gaussian +sigma 0.07 + +mixing_type pulay +mixing_beta 0.5 +mixing_ndim 10 + +ks_solver genelpa +basis_type lcao +symmetry 1 +#newdm 1 diff --git a/tests/integrate/204_NO_NC_magnetic/KPT b/tests/integrate/204_NO_NC_magnetic/KPT new file mode 100644 index 00000000000..db314324451 --- /dev/null +++ b/tests/integrate/204_NO_NC_magnetic/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/204_NO_NC_magnetic/STRU b/tests/integrate/204_NO_NC_magnetic/STRU new file mode 100644 index 00000000000..c413f525a48 --- /dev/null +++ b/tests/integrate/204_NO_NC_magnetic/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Fe 1.000 ../tools/PP_ORB/Fe_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +../tools/PP_ORB/Fe_gga_9au_100Ry_4s2p2d1f.orb + +LATTICE_CONSTANT +6 + +LATTICE_VECTORS +1.00 0.00 0.00 +0.00 1.00 0.00 +0.00 0.00 1.00 +ATOMIC_POSITIONS +Direct + +Fe +1.0 +2 +0.00 0.00 0.00 1 1 1 angle1 90 angle2 0 +0.50 0.50 0.50 1 1 1 angle1 90 angle2 180 + diff --git a/tests/integrate/204_NO_NC_magnetic/jd b/tests/integrate/204_NO_NC_magnetic/jd new file mode 100644 index 00000000000..7d981f2dcd0 --- /dev/null +++ b/tests/integrate/204_NO_NC_magnetic/jd @@ -0,0 +1 @@ +non-collinear Fe Anti-ferromagnetic and lcao basis calculation (SG15 pseudo.) diff --git a/tests/integrate/204_NO_NC_magnetic/result.ref b/tests/integrate/204_NO_NC_magnetic/result.ref new file mode 100644 index 00000000000..639674069c8 --- /dev/null +++ b/tests/integrate/204_NO_NC_magnetic/result.ref @@ -0,0 +1,3 @@ +etotref -4870.339224795774 +etotperatomref -2435.1696123979 +totaltimeref 30. diff --git a/tests/integrate/205_NO_FD_smearing/INPUT b/tests/integrate/205_NO_FD_smearing/INPUT new file mode 100644 index 00000000000..cff2d791242 --- /dev/null +++ b/tests/integrate/205_NO_FD_smearing/INPUT @@ -0,0 +1,27 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 1 +nbands 35 +symmetry 1 +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ + +#Parameters (2.Iteration) +ecutwfc 20 +dr2 1e-8 +niter 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing fd +sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay-kerker +mixing_beta 0.6 +mixing_gg0 2 diff --git a/tests/integrate/205_NO_FD_smearing/KPT b/tests/integrate/205_NO_FD_smearing/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/205_NO_FD_smearing/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/205_NO_FD_smearing/STRU b/tests/integrate/205_NO_FD_smearing/STRU new file mode 100644 index 00000000000..af1f8c3a0ea --- /dev/null +++ b/tests/integrate/205_NO_FD_smearing/STRU @@ -0,0 +1,25 @@ +ATOMIC_SPECIES +Al 27 Al_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Al_gga_8au_100Ry_4s4p1d.orb + +LATTICE_CONSTANT +1.00 + +LATTICE_VECTORS +5.41176 0.00000 0.00 +0.00000 7.65339 0.00 +0.00000 0.00000 34.0 + +ATOMIC_POSITIONS +Cartesian + +Al +0.0 +5 +0.00000 0.000000 0.00000 1 1 1 +2.70588 3.826695 2.70588 1 1 1 +0.00000 0.000000 5.41176 1 1 1 +2.70588 3.826695 8.11764 1 1 1 +0.00000 0.000000 10.82352 1 1 1 diff --git a/tests/integrate/205_NO_FD_smearing/jd b/tests/integrate/205_NO_FD_smearing/jd new file mode 100644 index 00000000000..265086df2a2 --- /dev/null +++ b/tests/integrate/205_NO_FD_smearing/jd @@ -0,0 +1 @@ +test smearing method: fd for (110) surface of Al in lcao base set diff --git a/tests/integrate/205_NO_FD_smearing/result.ref b/tests/integrate/205_NO_FD_smearing/result.ref new file mode 100644 index 00000000000..8e849b84274 --- /dev/null +++ b/tests/integrate/205_NO_FD_smearing/result.ref @@ -0,0 +1,3 @@ +etotref -10009.76524485243 +etotperatomref -2001.9530489705 +totaltimeref 23. diff --git a/tests/integrate/205_NO_FX_smearing/INPUT b/tests/integrate/205_NO_FX_smearing/INPUT new file mode 100644 index 00000000000..b16a10b6744 --- /dev/null +++ b/tests/integrate/205_NO_FX_smearing/INPUT @@ -0,0 +1,27 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 1 +nbands 6 +symmetry 1 +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ + +#Parameters (2.Iteration) +ecutwfc 20 +dr2 1e-8 +niter 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing fixed +sigma 0.002 + +#Parameters (5.Mixing) +mixing_type plain +mixing_beta 0.7 + diff --git a/tests/integrate/205_NO_FX_smearing/KPT b/tests/integrate/205_NO_FX_smearing/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/205_NO_FX_smearing/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/205_NO_FX_smearing/STRU b/tests/integrate/205_NO_FX_smearing/STRU new file mode 100644 index 00000000000..6ff50a1e08e --- /dev/null +++ b/tests/integrate/205_NO_FX_smearing/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 14 Si.pz-vbc.UPF + +NUMERICAL_ORBITAL +Si_lda_8.0au_50Ry_2s2p1d + +LATTICE_CONSTANT +10.2 // add lattice constant + +LATTICE_VECTORS +0.5 0.5 0.0 +0.5 0.0 0.5 +0.0 0.5 0.5 + +ATOMIC_POSITIONS +Direct + +Si // Element type +0.0 // magnetism +2 +0.00 0.00 0.00 1 1 1 +0.25 0.25 0.25 1 1 1 diff --git a/tests/integrate/205_NO_FX_smearing/jd b/tests/integrate/205_NO_FX_smearing/jd new file mode 100644 index 00000000000..8b218161efb --- /dev/null +++ b/tests/integrate/205_NO_FX_smearing/jd @@ -0,0 +1 @@ +test smearing method: fixed smearing for diamond-Si in lcao base set diff --git a/tests/integrate/205_NO_FX_smearing/result.ref b/tests/integrate/205_NO_FX_smearing/result.ref new file mode 100644 index 00000000000..8e8958aba6a --- /dev/null +++ b/tests/integrate/205_NO_FX_smearing/result.ref @@ -0,0 +1,3 @@ +etotref -211.5641445540704 +etotperatomref -105.7820722770 +totaltimeref 8.0 diff --git a/tests/integrate/205_NO_GA_smearing/INPUT b/tests/integrate/205_NO_GA_smearing/INPUT new file mode 100644 index 00000000000..f3e7cf6dd39 --- /dev/null +++ b/tests/integrate/205_NO_GA_smearing/INPUT @@ -0,0 +1,26 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 1 +nbands 30 +symmetry 1 +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ + +#Parameters (2.Iteration) +ecutwfc 20 +dr2 1e-8 +niter 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing gauss +sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay-kerker +mixing_beta 0.3 diff --git a/tests/integrate/205_NO_GA_smearing/KPT b/tests/integrate/205_NO_GA_smearing/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/205_NO_GA_smearing/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/205_NO_GA_smearing/STRU b/tests/integrate/205_NO_GA_smearing/STRU new file mode 100644 index 00000000000..af1f8c3a0ea --- /dev/null +++ b/tests/integrate/205_NO_GA_smearing/STRU @@ -0,0 +1,25 @@ +ATOMIC_SPECIES +Al 27 Al_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Al_gga_8au_100Ry_4s4p1d.orb + +LATTICE_CONSTANT +1.00 + +LATTICE_VECTORS +5.41176 0.00000 0.00 +0.00000 7.65339 0.00 +0.00000 0.00000 34.0 + +ATOMIC_POSITIONS +Cartesian + +Al +0.0 +5 +0.00000 0.000000 0.00000 1 1 1 +2.70588 3.826695 2.70588 1 1 1 +0.00000 0.000000 5.41176 1 1 1 +2.70588 3.826695 8.11764 1 1 1 +0.00000 0.000000 10.82352 1 1 1 diff --git a/tests/integrate/205_NO_GA_smearing/jd b/tests/integrate/205_NO_GA_smearing/jd new file mode 100644 index 00000000000..731bfd92a53 --- /dev/null +++ b/tests/integrate/205_NO_GA_smearing/jd @@ -0,0 +1 @@ +test smearing method: gauss for (110) surface of fcc Al in lcao base set diff --git a/tests/integrate/205_NO_GA_smearing/result.ref b/tests/integrate/205_NO_GA_smearing/result.ref new file mode 100644 index 00000000000..fbc638a0557 --- /dev/null +++ b/tests/integrate/205_NO_GA_smearing/result.ref @@ -0,0 +1,3 @@ +etotref -10009.77436343623 +etotperatomref -2001.9548726872 +totaltimeref 29. diff --git a/tests/integrate/205_NO_M2_smearing/INPUT b/tests/integrate/205_NO_M2_smearing/INPUT new file mode 100644 index 00000000000..6498c43c3c8 --- /dev/null +++ b/tests/integrate/205_NO_M2_smearing/INPUT @@ -0,0 +1,26 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 1 +nbands 8 +symmetry 1 +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ + +#Parameters (2.Iteration) +ecutwfc 20 +dr2 1e-8 +niter 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing mp2 +sigma 0.002 + +#Parameters (5.Mixing) +mixing_type plain +mixing_beta 0.7 diff --git a/tests/integrate/205_NO_M2_smearing/KPT b/tests/integrate/205_NO_M2_smearing/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/205_NO_M2_smearing/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/205_NO_M2_smearing/STRU b/tests/integrate/205_NO_M2_smearing/STRU new file mode 100644 index 00000000000..40499641f4a --- /dev/null +++ b/tests/integrate/205_NO_M2_smearing/STRU @@ -0,0 +1,21 @@ +ATOMIC_SPECIES +Al 27 Al_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Al_gga_8au_100Ry_4s4p1d.orb + +LATTICE_CONSTANT +10.2 // add lattice constant + +LATTICE_VECTORS +0.5 0.5 0.0 +0.5 0.0 0.5 +0.0 0.5 0.5 + +ATOMIC_POSITIONS +Direct + +Al // Element type +0.0 // magnetism +1 +0.00 0.00 0.00 1 1 1 diff --git a/tests/integrate/205_NO_M2_smearing/jd b/tests/integrate/205_NO_M2_smearing/jd new file mode 100644 index 00000000000..5899c540ab5 --- /dev/null +++ b/tests/integrate/205_NO_M2_smearing/jd @@ -0,0 +1 @@ +test smearing method: mp2 for fcc Al in lcao base set diff --git a/tests/integrate/205_NO_M2_smearing/result.ref b/tests/integrate/205_NO_M2_smearing/result.ref new file mode 100644 index 00000000000..443803d36b7 --- /dev/null +++ b/tests/integrate/205_NO_M2_smearing/result.ref @@ -0,0 +1,3 @@ +etotref -1992.111518766470 +etotperatomref -1992.1115187665 +totaltimeref 3.9 diff --git a/tests/integrate/205_NO_MV_smearing/INPUT b/tests/integrate/205_NO_MV_smearing/INPUT new file mode 100644 index 00000000000..184655749c5 --- /dev/null +++ b/tests/integrate/205_NO_MV_smearing/INPUT @@ -0,0 +1,26 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 1 +nbands 6 +symmetry 1 +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ + +#Parameters (2.Iteration) +ecutwfc 20 +dr2 1e-8 +niter 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing mv +sigma 0.002 + +#Parameters (5.Mixing) +mixing_type plain +mixing_beta 0.5 diff --git a/tests/integrate/205_NO_MV_smearing/KPT b/tests/integrate/205_NO_MV_smearing/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/205_NO_MV_smearing/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/205_NO_MV_smearing/STRU b/tests/integrate/205_NO_MV_smearing/STRU new file mode 100644 index 00000000000..dfc1b6d8ea3 --- /dev/null +++ b/tests/integrate/205_NO_MV_smearing/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Be 9 Be_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Be_gga_8au_60Ry_4s1p.orb + +LATTICE_CONSTANT +4.30 // add lattice constant + +LATTICE_VECTORS +1.0 0.0 0.0 +-0.5 0.866 0.0 +0.0 0.0 1.568 + +ATOMIC_POSITIONS +Direct + +Be // Element type +0.0 // magnetism +2 +0.000 0.000 0.00 1 1 1 +0.667 0.333 0.50 1 1 1 diff --git a/tests/integrate/205_NO_MV_smearing/jd b/tests/integrate/205_NO_MV_smearing/jd new file mode 100644 index 00000000000..c5febae2744 --- /dev/null +++ b/tests/integrate/205_NO_MV_smearing/jd @@ -0,0 +1 @@ +test smearing method: mv for hcp Be in lcao base set diff --git a/tests/integrate/205_NO_MV_smearing/result.ref b/tests/integrate/205_NO_MV_smearing/result.ref new file mode 100644 index 00000000000..f5152641139 --- /dev/null +++ b/tests/integrate/205_NO_MV_smearing/result.ref @@ -0,0 +1,3 @@ +etotref -712.6090015780574 +etotperatomref -356.3045007890 +totaltimeref 23. diff --git a/tests/integrate/206_NO_PK_chargemixing/INPUT b/tests/integrate/206_NO_PK_chargemixing/INPUT new file mode 100644 index 00000000000..5c61ac75285 --- /dev/null +++ b/tests/integrate/206_NO_PK_chargemixing/INPUT @@ -0,0 +1,28 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 1 +nbands 12 +symmetry 1 +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +pseudo_type upf201 + +#Parameters (2.Iteration) +ecutwfc 20 +dr2 1e-8 +niter 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing gauss +sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay-kerker +mixing_beta 0.7 + diff --git a/tests/integrate/206_NO_PK_chargemixing/KPT b/tests/integrate/206_NO_PK_chargemixing/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/206_NO_PK_chargemixing/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/206_NO_PK_chargemixing/STRU b/tests/integrate/206_NO_PK_chargemixing/STRU new file mode 100644 index 00000000000..40499641f4a --- /dev/null +++ b/tests/integrate/206_NO_PK_chargemixing/STRU @@ -0,0 +1,21 @@ +ATOMIC_SPECIES +Al 27 Al_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Al_gga_8au_100Ry_4s4p1d.orb + +LATTICE_CONSTANT +10.2 // add lattice constant + +LATTICE_VECTORS +0.5 0.5 0.0 +0.5 0.0 0.5 +0.0 0.5 0.5 + +ATOMIC_POSITIONS +Direct + +Al // Element type +0.0 // magnetism +1 +0.00 0.00 0.00 1 1 1 diff --git a/tests/integrate/206_NO_PK_chargemixing/jd b/tests/integrate/206_NO_PK_chargemixing/jd new file mode 100644 index 00000000000..3f7f153f8d1 --- /dev/null +++ b/tests/integrate/206_NO_PK_chargemixing/jd @@ -0,0 +1 @@ +test SG15 pseudopotential (UPF 2.0.1) for Al with pualy-kerker mixing in lcao base set diff --git a/tests/integrate/206_NO_PK_chargemixing/result.ref b/tests/integrate/206_NO_PK_chargemixing/result.ref new file mode 100644 index 00000000000..6ecdca8cc7a --- /dev/null +++ b/tests/integrate/206_NO_PK_chargemixing/result.ref @@ -0,0 +1,3 @@ +etotref -1996.646951093111 +etotperatomref -1996.6469510931 +totaltimeref 1.5 diff --git a/tests/integrate/206_NO_PL_chargemixing/INPUT b/tests/integrate/206_NO_PL_chargemixing/INPUT new file mode 100644 index 00000000000..e69eb3916fb --- /dev/null +++ b/tests/integrate/206_NO_PL_chargemixing/INPUT @@ -0,0 +1,28 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 1 +nbands 12 +symmetry 1 +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +pseudo_type upf201 + +#Parameters (2.Iteration) +ecutwfc 20 +dr2 1e-8 +niter 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing gauss +sigma 0.002 + +#Parameters (5.Mixing) +mixing_type plain +mixing_beta 0.7 + diff --git a/tests/integrate/206_NO_PL_chargemixing/KPT b/tests/integrate/206_NO_PL_chargemixing/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/206_NO_PL_chargemixing/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/206_NO_PL_chargemixing/README b/tests/integrate/206_NO_PL_chargemixing/README new file mode 100644 index 00000000000..134f44ff3b9 --- /dev/null +++ b/tests/integrate/206_NO_PL_chargemixing/README @@ -0,0 +1,8 @@ +This test for: +*Si-diamond +*just gamma point +*sg15 pseudopotential +*smearing fixed +*ks_solver cg +*mixing_type plain +*mixing_beta 0.4 diff --git a/tests/integrate/206_NO_PL_chargemixing/STRU b/tests/integrate/206_NO_PL_chargemixing/STRU new file mode 100644 index 00000000000..40499641f4a --- /dev/null +++ b/tests/integrate/206_NO_PL_chargemixing/STRU @@ -0,0 +1,21 @@ +ATOMIC_SPECIES +Al 27 Al_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Al_gga_8au_100Ry_4s4p1d.orb + +LATTICE_CONSTANT +10.2 // add lattice constant + +LATTICE_VECTORS +0.5 0.5 0.0 +0.5 0.0 0.5 +0.0 0.5 0.5 + +ATOMIC_POSITIONS +Direct + +Al // Element type +0.0 // magnetism +1 +0.00 0.00 0.00 1 1 1 diff --git a/tests/integrate/206_NO_PL_chargemixing/jd b/tests/integrate/206_NO_PL_chargemixing/jd new file mode 100644 index 00000000000..c2871e0acee --- /dev/null +++ b/tests/integrate/206_NO_PL_chargemixing/jd @@ -0,0 +1 @@ +test SG15 pseudopotential (UPF 2.0.1) for Al with plain charge mixing in lcao base set diff --git a/tests/integrate/206_NO_PL_chargemixing/result.ref b/tests/integrate/206_NO_PL_chargemixing/result.ref new file mode 100644 index 00000000000..0dce49c6983 --- /dev/null +++ b/tests/integrate/206_NO_PL_chargemixing/result.ref @@ -0,0 +1,3 @@ +etotref -1996.646951137597 +etotperatomref -1996.6469511376 +totaltimeref 1.8 diff --git a/tests/integrate/206_NO_PU_chargemixing/INPUT b/tests/integrate/206_NO_PU_chargemixing/INPUT new file mode 100644 index 00000000000..e0087b0f3cf --- /dev/null +++ b/tests/integrate/206_NO_PU_chargemixing/INPUT @@ -0,0 +1,28 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 1 +nbands 12 +symmetry 1 +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +pseudo_type upf201 + +#Parameters (2.Iteration) +ecutwfc 20 +dr2 1e-8 +niter 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing gauss +sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.7 + diff --git a/tests/integrate/206_NO_PU_chargemixing/KPT b/tests/integrate/206_NO_PU_chargemixing/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/206_NO_PU_chargemixing/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/206_NO_PU_chargemixing/README b/tests/integrate/206_NO_PU_chargemixing/README new file mode 100644 index 00000000000..134f44ff3b9 --- /dev/null +++ b/tests/integrate/206_NO_PU_chargemixing/README @@ -0,0 +1,8 @@ +This test for: +*Si-diamond +*just gamma point +*sg15 pseudopotential +*smearing fixed +*ks_solver cg +*mixing_type plain +*mixing_beta 0.4 diff --git a/tests/integrate/206_NO_PU_chargemixing/STRU b/tests/integrate/206_NO_PU_chargemixing/STRU new file mode 100644 index 00000000000..40499641f4a --- /dev/null +++ b/tests/integrate/206_NO_PU_chargemixing/STRU @@ -0,0 +1,21 @@ +ATOMIC_SPECIES +Al 27 Al_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Al_gga_8au_100Ry_4s4p1d.orb + +LATTICE_CONSTANT +10.2 // add lattice constant + +LATTICE_VECTORS +0.5 0.5 0.0 +0.5 0.0 0.5 +0.0 0.5 0.5 + +ATOMIC_POSITIONS +Direct + +Al // Element type +0.0 // magnetism +1 +0.00 0.00 0.00 1 1 1 diff --git a/tests/integrate/206_NO_PU_chargemixing/jd b/tests/integrate/206_NO_PU_chargemixing/jd new file mode 100644 index 00000000000..49f0b605c8a --- /dev/null +++ b/tests/integrate/206_NO_PU_chargemixing/jd @@ -0,0 +1 @@ +test SG15 pseudopotential (UPF 2.0.1) for Al with Pulay charge mixing in lcao base set diff --git a/tests/integrate/206_NO_PU_chargemixing/result.ref b/tests/integrate/206_NO_PU_chargemixing/result.ref new file mode 100644 index 00000000000..baaf07fa1ff --- /dev/null +++ b/tests/integrate/206_NO_PU_chargemixing/result.ref @@ -0,0 +1,3 @@ +etotref -1996.646950963574 +etotperatomref -1996.6469509636 +totaltimeref 1.3 diff --git a/tests/integrate/208_NO_KP_CF_RE/result.ref b/tests/integrate/208_NO_KP_CF_RE/result.ref index 0fe1b43a7c1..b431b6ff712 100644 --- a/tests/integrate/208_NO_KP_CF_RE/result.ref +++ b/tests/integrate/208_NO_KP_CF_RE/result.ref @@ -1,5 +1,5 @@ -etotref -211.3956779571917366 +etotref -211.3956779571906850 etotperatomref -105.6978389786 -totalforceref 5.448168 -totalstressref 1201.079607 -totaltimeref +69.278 +totalforceref 5.243618 +totalstressref 828.586147 +totaltimeref +20.69 diff --git a/tests/integrate/208_NO_KP_CS_CR/result.ref b/tests/integrate/208_NO_KP_CS_CR/result.ref index 42d0130e076..e639929f8b4 100644 --- a/tests/integrate/208_NO_KP_CS_CR/result.ref +++ b/tests/integrate/208_NO_KP_CS_CR/result.ref @@ -1,5 +1,5 @@ -etotref -211.7271041349152370 +etotref -211.7271041349103200 etotperatomref -105.8635520675 totalforceref 0.000000 -totalstressref 693.245982 -totaltimeref 66.258 +totalstressref 340.584504 +totaltimeref 17.94 diff --git a/tests/integrate/208_NO_KP_RE_MB/INPUT b/tests/integrate/208_NO_KP_RE_MB/INPUT new file mode 100644 index 00000000000..9a7a65652bd --- /dev/null +++ b/tests/integrate/208_NO_KP_RE_MB/INPUT @@ -0,0 +1,32 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation relax +ntype 1 +nbands 8 +symmetry 1 +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +pseudo_type upf201 + +#Parameters (2.Iteration) +ecutwfc 20 +dr2 1e-9 +niter 100 + +#Parameters (3.Relaxation) +nstep 2 +force 1 +force_thr_ev 0.01 +move_method bfgs + +#Parameters (4.Basis) +basis_type lcao + +#Parameters (5.Smearing) +smearing gauss +sigma 0.002 + +#Parameters (6.Mixing) +mixing_type pulay +mixing_beta 0.5 diff --git a/tests/integrate/208_NO_KP_RE_MB/KPT b/tests/integrate/208_NO_KP_RE_MB/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/208_NO_KP_RE_MB/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/208_NO_KP_RE_MB/STRU b/tests/integrate/208_NO_KP_RE_MB/STRU new file mode 100644 index 00000000000..3d681b220c6 --- /dev/null +++ b/tests/integrate/208_NO_KP_RE_MB/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 28 Si_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +10.2 + +LATTICE_VECTORS +0.5 0.5 0.0 +0.5 0.0 0.5 +0.0 0.5 0.5 + +ATOMIC_POSITIONS +Direct + +Si +0.0 +2 +0.00 0.00 0.00 1 1 1 +0.251 0.251 0.251 1 1 1 diff --git a/tests/integrate/208_NO_KP_RE_MB/jd b/tests/integrate/208_NO_KP_RE_MB/jd new file mode 100644 index 00000000000..feced63f83e --- /dev/null +++ b/tests/integrate/208_NO_KP_RE_MB/jd @@ -0,0 +1 @@ +test BFGS method with diamond Si, symmetry=on in lcao base set diff --git a/tests/integrate/208_NO_KP_RE_MB/result.ref b/tests/integrate/208_NO_KP_RE_MB/result.ref new file mode 100644 index 00000000000..d59db6f02c0 --- /dev/null +++ b/tests/integrate/208_NO_KP_RE_MB/result.ref @@ -0,0 +1,4 @@ +etotref -211.5071577448803 +etotperatomref -105.7535788724 +totalforceref 9.367974 +totaltimeref 18. diff --git a/tests/integrate/211_NO_S2_elec_add/INPUT b/tests/integrate/211_NO_S2_elec_add/INPUT new file mode 100644 index 00000000000..6de281c5a18 --- /dev/null +++ b/tests/integrate/211_NO_S2_elec_add/INPUT @@ -0,0 +1,32 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 1 +nbands 8 +symmetry 1 +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +pseudo_type upf201 +nspin 2 +nelec 9 + +#Parameters (2.Iteration) +ecutwfc 20 +dr2 1e-9 +niter 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing gauss +sigma 0.002 + +#Parameters (5.Mixing) +mixing_type plain +mixing_beta 0.7 + +force 1 +stress 1 diff --git a/tests/integrate/211_NO_S2_elec_add/KPT b/tests/integrate/211_NO_S2_elec_add/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/211_NO_S2_elec_add/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/211_NO_S2_elec_add/README b/tests/integrate/211_NO_S2_elec_add/README new file mode 100644 index 00000000000..5d0539ea2de --- /dev/null +++ b/tests/integrate/211_NO_S2_elec_add/README @@ -0,0 +1,7 @@ +This test for: +*Si-diamond with small perturbation +*one additional electron +*nspin = 2 +*sg15 pseudopotential +*mixing_type plain +*mixing_beta 0.7 diff --git a/tests/integrate/211_NO_S2_elec_add/STRU b/tests/integrate/211_NO_S2_elec_add/STRU new file mode 100644 index 00000000000..291d1bc6310 --- /dev/null +++ b/tests/integrate/211_NO_S2_elec_add/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 28 Si_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +10 // add lattice constant + +LATTICE_VECTORS +0.5 0.5 0.0 +0.5 0.0 0.5 +0.0 0.5 0.5 + +ATOMIC_POSITIONS +Direct + +Si // Element type +0.0 // magnetism +2 +0.00 0.00 0.00 1 1 1 +0.20 0.25 0.25 1 1 1 diff --git a/tests/integrate/211_NO_S2_elec_add/jd b/tests/integrate/211_NO_S2_elec_add/jd new file mode 100644 index 00000000000..11955360b62 --- /dev/null +++ b/tests/integrate/211_NO_S2_elec_add/jd @@ -0,0 +1 @@ +test diamond Si with one additional electron, nspin=2, symmetry=on diff --git a/tests/integrate/211_NO_S2_elec_add/result.ref b/tests/integrate/211_NO_S2_elec_add/result.ref new file mode 100644 index 00000000000..db45f749553 --- /dev/null +++ b/tests/integrate/211_NO_S2_elec_add/result.ref @@ -0,0 +1,5 @@ +etotref -203.7508692128965606 +etotperatomref -101.8754346064 +totalforceref 6.700716 +totalstressref 2288.699063 +totaltimeref +23.61 diff --git a/tests/integrate/211_NO_S2_elec_minus/INPUT b/tests/integrate/211_NO_S2_elec_minus/INPUT new file mode 100644 index 00000000000..088a8166e8d --- /dev/null +++ b/tests/integrate/211_NO_S2_elec_minus/INPUT @@ -0,0 +1,32 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 1 +nbands 8 +symmetry 1 +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +pseudo_type upf201 +nelec 10 +nspin 2 + +#Parameters (2.Iteration) +ecutwfc 20 +dr2 1e-9 +niter 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing gauss +sigma 0.002 + +#Parameters (5.Mixing) +mixing_type plain +mixing_beta 0.7 + +force 1 +stress 1 diff --git a/tests/integrate/211_NO_S2_elec_minus/KPT b/tests/integrate/211_NO_S2_elec_minus/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/211_NO_S2_elec_minus/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/211_NO_S2_elec_minus/README b/tests/integrate/211_NO_S2_elec_minus/README new file mode 100644 index 00000000000..6d36ac9ecbb --- /dev/null +++ b/tests/integrate/211_NO_S2_elec_minus/README @@ -0,0 +1,7 @@ +This test for: +*fcc Al +*one subtracted electron +*nspin = 2 +*sg15 pseudopotential +*mixing_type plain +*mixing_beta 0.7 diff --git a/tests/integrate/211_NO_S2_elec_minus/STRU b/tests/integrate/211_NO_S2_elec_minus/STRU new file mode 100644 index 00000000000..fffc0e7aa85 --- /dev/null +++ b/tests/integrate/211_NO_S2_elec_minus/STRU @@ -0,0 +1,21 @@ +ATOMIC_SPECIES +Al 27 Al_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Al_gga_8au_100Ry_4s4p1d.orb + +LATTICE_CONSTANT +10 // add lattice constant + +LATTICE_VECTORS +0.5 0.5 0.0 +0.5 0.0 0.5 +0.0 0.5 0.5 + +ATOMIC_POSITIONS +Direct + +Al // Element type +0.0 // magnetism +1 +0.00 0.00 0.00 1 1 1 diff --git a/tests/integrate/211_NO_S2_elec_minus/jd b/tests/integrate/211_NO_S2_elec_minus/jd new file mode 100644 index 00000000000..d8d06bf2661 --- /dev/null +++ b/tests/integrate/211_NO_S2_elec_minus/jd @@ -0,0 +1 @@ +test fcc Al with one subtracted electron, nspin=2, symmetry=on diff --git a/tests/integrate/211_NO_S2_elec_minus/result.ref b/tests/integrate/211_NO_S2_elec_minus/result.ref new file mode 100644 index 00000000000..634fde25218 --- /dev/null +++ b/tests/integrate/211_NO_S2_elec_minus/result.ref @@ -0,0 +1,5 @@ +etotref -2000.1549671674031288 +etotperatomref -2000.1549671674 +totalforceref 0.000000 +totalstressref 18696.588786 +totaltimeref +8.33 diff --git a/tests/integrate/211_NO_elec_add/INPUT b/tests/integrate/211_NO_elec_add/INPUT new file mode 100644 index 00000000000..62dc5df8c30 --- /dev/null +++ b/tests/integrate/211_NO_elec_add/INPUT @@ -0,0 +1,31 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 1 +nbands 8 +symmetry 1 +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +pseudo_type upf201 +nelec 9 + +#Parameters (2.Iteration) +ecutwfc 20 +dr2 1e-9 +niter 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing gauss +sigma 0.002 + +#Parameters (5.Mixing) +mixing_type plain +mixing_beta 0.7 + +force 1 +stress 1 diff --git a/tests/integrate/211_NO_elec_add/KPT b/tests/integrate/211_NO_elec_add/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/211_NO_elec_add/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/211_NO_elec_add/README b/tests/integrate/211_NO_elec_add/README new file mode 100644 index 00000000000..c23ae8818f3 --- /dev/null +++ b/tests/integrate/211_NO_elec_add/README @@ -0,0 +1,6 @@ +This test for: +*Si-diamond with small perturbation +*one additional electron +*sg15 pseudopotential +*mixing_type plain +*mixing_beta 0.7 diff --git a/tests/integrate/211_NO_elec_add/STRU b/tests/integrate/211_NO_elec_add/STRU new file mode 100644 index 00000000000..c6745c1b624 --- /dev/null +++ b/tests/integrate/211_NO_elec_add/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 28 Si_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +10 // add lattice constant + +LATTICE_VECTORS +0.5 0.5 0.0 +0.5 0.0 0.5 +0.0 0.5 0.5 + +ATOMIC_POSITIONS +Direct + +Si // Element type +0.0 // magnetism +2 +0.00 0.00 0.00 1 1 1 +0.20 0.25 0.25 1 1 1 diff --git a/tests/integrate/211_NO_elec_add/jd b/tests/integrate/211_NO_elec_add/jd new file mode 100644 index 00000000000..2a5b2aa67bc --- /dev/null +++ b/tests/integrate/211_NO_elec_add/jd @@ -0,0 +1 @@ +test diamond Si with one additional electron, symmetry=on in lcao base set diff --git a/tests/integrate/211_NO_elec_add/result.ref b/tests/integrate/211_NO_elec_add/result.ref new file mode 100644 index 00000000000..8731b851e22 --- /dev/null +++ b/tests/integrate/211_NO_elec_add/result.ref @@ -0,0 +1,5 @@ +etotref -203.7347412671080633 +etotperatomref -101.8673706336 +totalforceref 6.692754 +totalstressref 2290.858272 +totaltimeref +7.88 diff --git a/tests/integrate/211_NO_elec_minus/INPUT b/tests/integrate/211_NO_elec_minus/INPUT new file mode 100644 index 00000000000..983379edfd3 --- /dev/null +++ b/tests/integrate/211_NO_elec_minus/INPUT @@ -0,0 +1,31 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 1 +nbands 8 +symmetry 1 +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +pseudo_type upf201 +nelec 10 + +#Parameters (2.Iteration) +ecutwfc 20 +dr2 1e-9 +niter 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing gauss +sigma 0.002 + +#Parameters (5.Mixing) +mixing_type plain +mixing_beta 0.7 + +force 1 +stress 1 diff --git a/tests/integrate/211_NO_elec_minus/KPT b/tests/integrate/211_NO_elec_minus/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/211_NO_elec_minus/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/211_NO_elec_minus/README b/tests/integrate/211_NO_elec_minus/README new file mode 100644 index 00000000000..59704637d32 --- /dev/null +++ b/tests/integrate/211_NO_elec_minus/README @@ -0,0 +1,6 @@ +This test for: +*fcc Al +*one subtracted electron +*sg15 pseudopotential +*mixing_type plain +*mixing_beta 0.7 diff --git a/tests/integrate/211_NO_elec_minus/STRU b/tests/integrate/211_NO_elec_minus/STRU new file mode 100644 index 00000000000..2da002b138b --- /dev/null +++ b/tests/integrate/211_NO_elec_minus/STRU @@ -0,0 +1,21 @@ +ATOMIC_SPECIES +Al 27 Al_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Al_gga_8au_100Ry_4s4p1d.orb + +LATTICE_CONSTANT +10 // add lattice constant + +LATTICE_VECTORS +0.5 0.5 0.0 +0.5 0.0 0.5 +0.0 0.5 0.5 + +ATOMIC_POSITIONS +Direct + +Al // Element type +0.0 // magnetism +1 +0.00 0.00 0.00 1 1 1 diff --git a/tests/integrate/211_NO_elec_minus/jd b/tests/integrate/211_NO_elec_minus/jd new file mode 100644 index 00000000000..21a45483f90 --- /dev/null +++ b/tests/integrate/211_NO_elec_minus/jd @@ -0,0 +1 @@ +test fcc Al with one subtracted electron, symmetry=on in lcao base set diff --git a/tests/integrate/211_NO_elec_minus/result.ref b/tests/integrate/211_NO_elec_minus/result.ref new file mode 100644 index 00000000000..2c43cf48fe2 --- /dev/null +++ b/tests/integrate/211_NO_elec_minus/result.ref @@ -0,0 +1,5 @@ +etotref -2000.1549502104608109 +etotperatomref -2000.1549502105 +totalforceref 0.000000 +totalstressref 18696.588249 +totaltimeref +4.67 diff --git a/tests/integrate/220_NO_KP_MD_FIRE/jd b/tests/integrate/220_NO_KP_MD_FIRE/jd index 8078de539b1..d9ba38549ec 100644 --- a/tests/integrate/220_NO_KP_MD_FIRE/jd +++ b/tests/integrate/220_NO_KP_MD_FIRE/jd @@ -1 +1 @@ -This test for FIRE-relax of Si2 crystal, 1step +This test for FIRE-relax of Si2 crystal, 1 step diff --git a/tests/integrate/220_NO_KP_MD_FIRE/result.ref b/tests/integrate/220_NO_KP_MD_FIRE/result.ref index efbeca53c1a..25d720ae2f2 100644 --- a/tests/integrate/220_NO_KP_MD_FIRE/result.ref +++ b/tests/integrate/220_NO_KP_MD_FIRE/result.ref @@ -1,5 +1,5 @@ -etotref -211.6917052470199678 -etotperatomref -105.8458526235 -totalforceref 3.163870 -totalstressref 447.082775 -totaltimeref 48.191 +etotref -211.6917087337829457 +etotperatomref -105.8458543669 +totalforceref 2.540704 +totalstressref 430.285037 +totaltimeref +16.55609 diff --git a/tests/integrate/220_NO_KP_MD_NVErestart/INPUT b/tests/integrate/220_NO_KP_MD_NVE/INPUT similarity index 95% rename from tests/integrate/220_NO_KP_MD_NVErestart/INPUT rename to tests/integrate/220_NO_KP_MD_NVE/INPUT index 3332b2073d1..8702508b030 100644 --- a/tests/integrate/220_NO_KP_MD_NVErestart/INPUT +++ b/tests/integrate/220_NO_KP_MD_NVE/INPUT @@ -23,6 +23,6 @@ mixing_type pulay mixing_beta 0.7 md_mdtype 0 -md_rstmd 1 +md_rstmd 0 read_file_dir ./ diff --git a/tests/integrate/220_NO_KP_MD_NVE/KPT b/tests/integrate/220_NO_KP_MD_NVE/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/220_NO_KP_MD_NVE/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/220_NO_KP_MD_NVE/STRU b/tests/integrate/220_NO_KP_MD_NVE/STRU new file mode 100644 index 00000000000..602c6bee97c --- /dev/null +++ b/tests/integrate/220_NO_KP_MD_NVE/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 1 ../tools/PP_ORB/Si_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +../tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +10.2 + +LATTICE_VECTORS +0.5 0.5 0 #latvec1 +0.5 0 0.5 #latvec2 +0 0.5 0.5 #latvec3 + +ATOMIC_POSITIONS +Cartesian + +Si #label +0 #magnetism +2 #number of atoms +0 0 0 m 1 1 1 v 0 -0 0 +0.241 0.255 0.250999999999 m 1 1 1 v -0 0 -0 diff --git a/tests/integrate/220_NO_KP_MD_NVE/jd b/tests/integrate/220_NO_KP_MD_NVE/jd new file mode 100644 index 00000000000..3b36fabd98e --- /dev/null +++ b/tests/integrate/220_NO_KP_MD_NVE/jd @@ -0,0 +1 @@ +This test for MD-NVE of Si2 crystal, 1 step diff --git a/tests/integrate/220_NO_KP_MD_NVE/result.ref b/tests/integrate/220_NO_KP_MD_NVE/result.ref new file mode 100644 index 00000000000..eb239c3e48b --- /dev/null +++ b/tests/integrate/220_NO_KP_MD_NVE/result.ref @@ -0,0 +1,5 @@ +etotref -211.6917087337829173 +etotperatomref -105.8458543669 +totalforceref 2.540704 +totalstressref 430.285037 +totaltimeref +15.76487 diff --git a/tests/integrate/220_NO_KP_MD_NVErestart/Restart_md.dat b/tests/integrate/220_NO_KP_MD_NVErestart/Restart_md.dat deleted file mode 100644 index 2c93e775482..00000000000 --- a/tests/integrate/220_NO_KP_MD_NVErestart/Restart_md.dat +++ /dev/null @@ -1,6 +0,0 @@ -MD_RESTART -ATOM_NUMBERS: 2 -ION_VELOCITIES_(a.u.): -0.000321337180921 -0.000185376660953 -5.67166382111e-05 --0.000321337180921 0.000185376660953 5.67166382111e-05 -step: 10 diff --git a/tests/integrate/220_NO_KP_MD_NVErestart/jd b/tests/integrate/220_NO_KP_MD_NVErestart/jd deleted file mode 100644 index 14e55d90186..00000000000 --- a/tests/integrate/220_NO_KP_MD_NVErestart/jd +++ /dev/null @@ -1 +0,0 @@ -This test for MD-NVE of Si2 crystal, restart md, 1step diff --git a/tests/integrate/220_NO_KP_MD_NVErestart/result.ref b/tests/integrate/220_NO_KP_MD_NVErestart/result.ref deleted file mode 100644 index 1803f75016a..00000000000 --- a/tests/integrate/220_NO_KP_MD_NVErestart/result.ref +++ /dev/null @@ -1,5 +0,0 @@ -etotref -211.6859860160256517 -etotperatomref -105.8429930080 -totalforceref 3.163870 -totalstressref 447.082775 -totaltimeref 47.843 diff --git a/tests/integrate/220_NO_KP_MD_NVTrestart/INPUT b/tests/integrate/220_NO_KP_MD_NVT/INPUT similarity index 91% rename from tests/integrate/220_NO_KP_MD_NVTrestart/INPUT rename to tests/integrate/220_NO_KP_MD_NVT/INPUT index 385b32aaeaf..2c38b7a9c68 100644 --- a/tests/integrate/220_NO_KP_MD_NVTrestart/INPUT +++ b/tests/integrate/220_NO_KP_MD_NVT/INPUT @@ -23,7 +23,7 @@ ks_solver genelpa mixing_type pulay mixing_beta 0.7 -md_mdtype 1 +md_mdtype 2 md_tfirst 10 md_dt 1 -md_rstmd 1 +md_rstmd 0 diff --git a/tests/integrate/220_NO_KP_MD_NVT/KPT b/tests/integrate/220_NO_KP_MD_NVT/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/220_NO_KP_MD_NVT/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/220_NO_KP_MD_NVT/STRU b/tests/integrate/220_NO_KP_MD_NVT/STRU new file mode 100644 index 00000000000..ff6b26924cd --- /dev/null +++ b/tests/integrate/220_NO_KP_MD_NVT/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 1 ../tools/PP_ORB/Si_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +../tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +10.2 + +LATTICE_VECTORS +0.5 0.5 0 #latvec1 +0.5 0 0.5 #latvec2 +0 0.5 0.5 #latvec3 + +ATOMIC_POSITIONS +Cartesian + +Si #label +0 #magnetism +2 #number of atoms +0 0 0 m 1 1 1 v 8.61336248207e-06 -0.0001067217544 0.000120809958223 +0.241 0.255 0.250999999999 m 1 1 1 v -8.61336248207e-06 0.0001067217544 -0.000120809958223 diff --git a/tests/integrate/220_NO_KP_MD_NVT/jd b/tests/integrate/220_NO_KP_MD_NVT/jd new file mode 100644 index 00000000000..285d9efecdf --- /dev/null +++ b/tests/integrate/220_NO_KP_MD_NVT/jd @@ -0,0 +1 @@ +This test for MD-NVT of Si2 crystal, 1 step diff --git a/tests/integrate/220_NO_KP_MD_NVT/result.ref b/tests/integrate/220_NO_KP_MD_NVT/result.ref new file mode 100644 index 00000000000..adb524aa71a --- /dev/null +++ b/tests/integrate/220_NO_KP_MD_NVT/result.ref @@ -0,0 +1,5 @@ +etotref -211.6896371629715361 +etotperatomref -105.8448185815 +totalforceref 2.520046 +totalstressref 430.101294 +totaltimeref +16.00841 diff --git a/tests/integrate/220_NO_KP_MD_NVTrestart/Restart_md.dat b/tests/integrate/220_NO_KP_MD_NVTrestart/Restart_md.dat deleted file mode 100644 index 20009c1441f..00000000000 --- a/tests/integrate/220_NO_KP_MD_NVTrestart/Restart_md.dat +++ /dev/null @@ -1,36 +0,0 @@ -MD_RESTART -ATOM_NUMBERS: 2 -ION_VELOCITIES_(a.u.): --0.000130945030476 2.79730292348e-05 -0.000157221182554 -0.000106363280918 -0.000238982728582 -2.55057535517e-05 -step: 5 - -MD_THERMOSTAT -MNHC: 4 -G: --3.993805685e-07 -3.02411942064e-05 1.3408837359e-05 --1.1037345282e-05 7.24834197185e-05 -3.04818143596e-05 -4.50410448723e-06 -1.67254294008e-05 5.33800900302e-05 -7.34144026349e-05 -2.0660824572e-05 -2.94133004268e-05 -1.49245543078e-05 1.03257235796e-06 -3.1050391996e-05 --5.32563405729e-06 -2.23078709672e-05 2.86682085365e-05 -5.35439470003e-06 -1.38736223942e-05 3.9504947691e-06 --3.16226400027e-05 8.17730268432e-05 -1.8329249568e-05 -NHCeta: --0.227003735117 -0.25872142019 -0.344202029312 -0.301337184228 -0.335766726842 -0.148127734155 --0.120564223738 -0.207284014662 -0.173429824201 -0.447293772109 -0.467640832981 0.0933314054648 -0.179298023515 -0.351574853038 -0.329551485514 -0.367572755901 0.239000158397 -0.0963909705202 --0.282795753186 0.0256752598918 0.00108583419927 -0.0532622233137 0.145705274104 -0.401822967153 -NHCpeta: -0.25683500646 0.165074998788 0.393821189458 -0.437755608618 0.141679622137 0.0641247370697 --0.291491155725 0.244199687896 -0.0335642601928 -0.219177043273 0.130650446733 0.331708015767 -0.259836143142 -0.180139804258 0.254862022217 --0.00911045292688 0.454832796869 0.155964762244 --0.145784802137 0.020469708001 0.0845163084329 --0.0766133496053 0.0868188966612 -0.689609917794 diff --git a/tests/integrate/220_NO_KP_MD_NVTrestart/jd b/tests/integrate/220_NO_KP_MD_NVTrestart/jd deleted file mode 100644 index de2fe60f9f2..00000000000 --- a/tests/integrate/220_NO_KP_MD_NVTrestart/jd +++ /dev/null @@ -1 +0,0 @@ -This test for MD-NVT of Si2 crystal, restart md, 1step diff --git a/tests/integrate/220_NO_KP_MD_NVTrestart/result.ref b/tests/integrate/220_NO_KP_MD_NVTrestart/result.ref deleted file mode 100644 index 206cd9d790f..00000000000 --- a/tests/integrate/220_NO_KP_MD_NVTrestart/result.ref +++ /dev/null @@ -1,5 +0,0 @@ -etotref -211.7034962462095677 -etotperatomref -105.8517481231 -totalforceref 3.163870 -totalstressref 447.082775 -totaltimeref 46.557 diff --git a/tests/integrate/270_NO_MD_1O/INPUT b/tests/integrate/270_NO_MD_1O/INPUT new file mode 100644 index 00000000000..7f296f1dcf0 --- /dev/null +++ b/tests/integrate/270_NO_MD_1O/INPUT @@ -0,0 +1,31 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +ntype 1 +nbands 8 +calculation md + +#Parameters (Accuracy) +ecutwfc 20 +niter 50 +dr2 1.0e-6 + +basis_type lcao +nstep 3 + +stress 1 +stress_thr 1e-6 +force 1 +force_thr_ev 1.0e-3 + +smearing gaussian +sigma 0.002 +mixing_type pulay +mixing_beta 0.7 + +md_tfirst 10 +md_tfreq 0.1 + +charge_extrap first-order + +read_file_dir ./ diff --git a/tests/integrate/270_NO_MD_1O/KPT b/tests/integrate/270_NO_MD_1O/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/270_NO_MD_1O/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/270_NO_MD_1O/STRU b/tests/integrate/270_NO_MD_1O/STRU new file mode 100644 index 00000000000..bf642963630 --- /dev/null +++ b/tests/integrate/270_NO_MD_1O/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 1 ../tools/PP_ORB/Si_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +../tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +10.2 + +LATTICE_VECTORS +0.5 0.5 0 #latvec1 +0.5 0 0.5 #latvec2 +0 0.5 0.5 #latvec3 + +ATOMIC_POSITIONS +Cartesian + +Si #label +0 #magnetism +2 #number of atoms +0 0 0 m 1 1 1 v 8.61336248207e-06 -0.0001067217544 0.000120809958223 +0.25 0.25 0.299999999999 m 1 1 1 v -8.61336248207e-06 0.0001067217544 -0.000120809958223 diff --git a/tests/integrate/270_NO_MD_1O/jd b/tests/integrate/270_NO_MD_1O/jd new file mode 100644 index 00000000000..a480682f33a --- /dev/null +++ b/tests/integrate/270_NO_MD_1O/jd @@ -0,0 +1 @@ +test first-order charge extrapolation in MD, 2 STEPs, LCAO basis diff --git a/tests/integrate/270_NO_MD_1O/result.ref b/tests/integrate/270_NO_MD_1O/result.ref new file mode 100644 index 00000000000..0913d3b16cb --- /dev/null +++ b/tests/integrate/270_NO_MD_1O/result.ref @@ -0,0 +1,5 @@ +etotref -211.5879819649105116 +etotperatomref -105.7939909825 +totalforceref 1.954338 +totalstressref 596.725350 +totaltimeref +27.01019 diff --git a/tests/integrate/270_NO_MD_2O/INPUT b/tests/integrate/270_NO_MD_2O/INPUT new file mode 100644 index 00000000000..7634f841a30 --- /dev/null +++ b/tests/integrate/270_NO_MD_2O/INPUT @@ -0,0 +1,31 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +ntype 1 +nbands 8 +calculation md + +#Parameters (Accuracy) +ecutwfc 20 +niter 50 +dr2 1.0e-6 + +basis_type lcao +nstep 3 + +stress 1 +stress_thr 1e-6 +force 1 +force_thr_ev 1.0e-3 + +smearing gaussian +sigma 0.002 +mixing_type pulay +mixing_beta 0.7 + +md_tfreq 0.1 +md_tfirst 10 + +charge_extrap second-order + +read_file_dir ./ diff --git a/tests/integrate/270_NO_MD_2O/KPT b/tests/integrate/270_NO_MD_2O/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/270_NO_MD_2O/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/270_NO_MD_2O/STRU b/tests/integrate/270_NO_MD_2O/STRU new file mode 100644 index 00000000000..bf642963630 --- /dev/null +++ b/tests/integrate/270_NO_MD_2O/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 1 ../tools/PP_ORB/Si_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +../tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +10.2 + +LATTICE_VECTORS +0.5 0.5 0 #latvec1 +0.5 0 0.5 #latvec2 +0 0.5 0.5 #latvec3 + +ATOMIC_POSITIONS +Cartesian + +Si #label +0 #magnetism +2 #number of atoms +0 0 0 m 1 1 1 v 8.61336248207e-06 -0.0001067217544 0.000120809958223 +0.25 0.25 0.299999999999 m 1 1 1 v -8.61336248207e-06 0.0001067217544 -0.000120809958223 diff --git a/tests/integrate/270_NO_MD_2O/jd b/tests/integrate/270_NO_MD_2O/jd new file mode 100644 index 00000000000..85cbca04f1e --- /dev/null +++ b/tests/integrate/270_NO_MD_2O/jd @@ -0,0 +1 @@ +test second-order charge extrapolation in MD, 3 STEPs, LCAO basis diff --git a/tests/integrate/270_NO_MD_2O/result.ref b/tests/integrate/270_NO_MD_2O/result.ref new file mode 100644 index 00000000000..03be9b86850 --- /dev/null +++ b/tests/integrate/270_NO_MD_2O/result.ref @@ -0,0 +1,5 @@ +etotref -211.5879819672851170 +etotperatomref -105.7939909836 +totalforceref 1.954310 +totalstressref 596.723919 +totaltimeref +27.21291 diff --git a/tests/integrate/308_NO_GO_CF_RE/INPUT b/tests/integrate/308_NO_GO_CF_RE/INPUT new file mode 100644 index 00000000000..38bb86024c7 --- /dev/null +++ b/tests/integrate/308_NO_GO_CF_RE/INPUT @@ -0,0 +1,35 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation relax +ntype 1 +nbands 8 +symmetry 1 +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +pseudo_type upf201 + +#Parameters (2.Iteration) +ecutwfc 20 +dr2 1e-9 +niter 100 + +#Parameters (3.Relaxation) +nstep 2 +force 1 +force_thr_ev 0.01 +move_method cg +stress 1 + +#Parameters (4.Basis) +basis_type lcao + +#Parameters (5.Smearing) +smearing gauss +sigma 0.002 + +#Parameters (6.Mixing) +mixing_type pulay +mixing_beta 0.5 + +gamma_only 1 diff --git a/tests/integrate/308_NO_GO_CF_RE/KPT b/tests/integrate/308_NO_GO_CF_RE/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/308_NO_GO_CF_RE/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/108_PW_RE/README b/tests/integrate/308_NO_GO_CF_RE/README similarity index 83% rename from tests/integrate/108_PW_RE/README rename to tests/integrate/308_NO_GO_CF_RE/README index a9cad041d42..9719faffd15 100644 --- a/tests/integrate/108_PW_RE/README +++ b/tests/integrate/308_NO_GO_CF_RE/README @@ -1,9 +1,9 @@ This test for: *Si-deformation -*PW +*LCAO *kpoints 2*2*2 *sg15 pseudopotential *smearing gauss -*ks_solver cg +*ks_solver genelpa *mixing_type pulay-kerker *mixing_beta 0.7 diff --git a/tests/integrate/220_NO_KP_MD_NVTrestart/STRU b/tests/integrate/308_NO_GO_CF_RE/STRU similarity index 54% rename from tests/integrate/220_NO_KP_MD_NVTrestart/STRU rename to tests/integrate/308_NO_GO_CF_RE/STRU index b89ca4b61fc..6955d3a8016 100644 --- a/tests/integrate/220_NO_KP_MD_NVTrestart/STRU +++ b/tests/integrate/308_NO_GO_CF_RE/STRU @@ -1,8 +1,8 @@ ATOMIC_SPECIES -Si 1.000 ../tools/PP_ORB/Si_ONCV_PBE-1.0.upf #Element, Mass, Pseudopotential +Si 1.000 Si_ONCV_PBE-1.0.upf #Element, Mass, Pseudopotential NUMERICAL_ORBITAL -../tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb +Si_gga_8au_60Ry_2s2p1d.orb LATTICE_CONSTANT 10.2 #Lattice constant @@ -13,9 +13,9 @@ LATTICE_VECTORS 0.0 0.5 0.5 #Lattice vector 3 ATOMIC_POSITIONS -Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) Si #Name of element 0.0 #Magnetic for this element. 2 #Number of atoms -0.00 0.00 0.00 1 1 1 #x,y,z, move_x, move_y, move_z -0.241 0.255 0.251 1 1 1 +0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z +0.25 0.25 0.251 1 1 1 diff --git a/tests/integrate/308_NO_GO_CF_RE/result.ref b/tests/integrate/308_NO_GO_CF_RE/result.ref new file mode 100644 index 00000000000..7cc1d8b1daa --- /dev/null +++ b/tests/integrate/308_NO_GO_CF_RE/result.ref @@ -0,0 +1,5 @@ +etotref -196.2055558690879593 +etotperatomref -98.1027779345 +totalforceref 12.659378 +totalstressref 1635.171044 +totaltimeref +25.63 diff --git a/tests/integrate/308_NO_GO_CS_CR/INPUT b/tests/integrate/308_NO_GO_CS_CR/INPUT new file mode 100644 index 00000000000..c6a9b6f0ac5 --- /dev/null +++ b/tests/integrate/308_NO_GO_CS_CR/INPUT @@ -0,0 +1,24 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../tools/PP_ORB/ +ntype 1 +nbands 8 +calculation cell-relax +#Parameters (Accuracy) +ecutwfc 20 +niter 20 + +basis_type lcao +nstep 2 + +stress 1 +stress_thr 1e-6 +force 1 +force_thr_ev 1.0e-3 + +ks_solver genelpa +mixing_type pulay +mixing_beta 0.7 + +gamma_only 1 diff --git a/tests/integrate/308_NO_GO_CS_CR/KPT b/tests/integrate/308_NO_GO_CS_CR/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/308_NO_GO_CS_CR/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/220_NO_KP_MD_NVErestart/STRU b/tests/integrate/308_NO_GO_CS_CR/STRU similarity index 75% rename from tests/integrate/220_NO_KP_MD_NVErestart/STRU rename to tests/integrate/308_NO_GO_CS_CR/STRU index b89ca4b61fc..c90375fb50b 100644 --- a/tests/integrate/220_NO_KP_MD_NVErestart/STRU +++ b/tests/integrate/308_NO_GO_CS_CR/STRU @@ -1,11 +1,11 @@ ATOMIC_SPECIES -Si 1.000 ../tools/PP_ORB/Si_ONCV_PBE-1.0.upf #Element, Mass, Pseudopotential +Si 1.000 Si_ONCV_PBE-1.0.upf #Element, Mass, Pseudopotential NUMERICAL_ORBITAL ../tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb LATTICE_CONSTANT -10.2 #Lattice constant +10.21 #Lattice constant LATTICE_VECTORS 0.5 0.5 0.0 #Lattice vector 1 @@ -18,4 +18,4 @@ Si #Name of element 0.0 #Magnetic for this element. 2 #Number of atoms 0.00 0.00 0.00 1 1 1 #x,y,z, move_x, move_y, move_z -0.241 0.255 0.251 1 1 1 +0.25 0.25 0.25 1 1 1 diff --git a/tests/integrate/308_NO_GO_CS_CR/jd b/tests/integrate/308_NO_GO_CS_CR/jd new file mode 100644 index 00000000000..5a961f9cc46 --- /dev/null +++ b/tests/integrate/308_NO_GO_CS_CR/jd @@ -0,0 +1 @@ +cell relax calculation of diamond Si in LCAO basis with gamma-only code diff --git a/tests/integrate/308_NO_GO_CS_CR/result.ref b/tests/integrate/308_NO_GO_CS_CR/result.ref new file mode 100644 index 00000000000..d0483925ff0 --- /dev/null +++ b/tests/integrate/308_NO_GO_CS_CR/result.ref @@ -0,0 +1,5 @@ +etotref -197.2114105448994508 +etotperatomref -98.6057052724 +totalforceref 0.000000 +totalstressref 1346.082405 +totaltimeref 16.15 diff --git a/tests/integrate/308_NO_GO_RE_MB/INPUT b/tests/integrate/308_NO_GO_RE_MB/INPUT new file mode 100644 index 00000000000..7513a05f4bb --- /dev/null +++ b/tests/integrate/308_NO_GO_RE_MB/INPUT @@ -0,0 +1,34 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation relax +ntype 1 +nbands 8 +symmetry 1 +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +pseudo_type upf201 + +#Parameters (2.Iteration) +ecutwfc 20 +dr2 1e-9 +niter 100 + +#Parameters (3.Relaxation) +nstep 2 +force 1 +force_thr_ev 0.01 +move_method bfgs + +#Parameters (4.Basis) +basis_type lcao + +#Parameters (5.Smearing) +smearing gauss +sigma 0.002 + +#Parameters (6.Mixing) +mixing_type pulay +mixing_beta 0.5 + +gamma_only 1 diff --git a/tests/integrate/308_NO_GO_RE_MB/KPT b/tests/integrate/308_NO_GO_RE_MB/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/308_NO_GO_RE_MB/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/308_NO_GO_RE_MB/STRU b/tests/integrate/308_NO_GO_RE_MB/STRU new file mode 100644 index 00000000000..3d681b220c6 --- /dev/null +++ b/tests/integrate/308_NO_GO_RE_MB/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 28 Si_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +10.2 + +LATTICE_VECTORS +0.5 0.5 0.0 +0.5 0.0 0.5 +0.0 0.5 0.5 + +ATOMIC_POSITIONS +Direct + +Si +0.0 +2 +0.00 0.00 0.00 1 1 1 +0.251 0.251 0.251 1 1 1 diff --git a/tests/integrate/308_NO_GO_RE_MB/jd b/tests/integrate/308_NO_GO_RE_MB/jd new file mode 100644 index 00000000000..feced63f83e --- /dev/null +++ b/tests/integrate/308_NO_GO_RE_MB/jd @@ -0,0 +1 @@ +test BFGS method with diamond Si, symmetry=on in lcao base set diff --git a/tests/integrate/308_NO_GO_RE_MB/result.ref b/tests/integrate/308_NO_GO_RE_MB/result.ref new file mode 100644 index 00000000000..e5c809cc239 --- /dev/null +++ b/tests/integrate/308_NO_GO_RE_MB/result.ref @@ -0,0 +1,4 @@ +etotref -196.8393715139518 +etotperatomref -98.4196857570 +totalforceref 15.849018 +totaltimeref 12. diff --git a/tests/integrate/311_NO_GO_S2_elec_minus/INPUT b/tests/integrate/311_NO_GO_S2_elec_minus/INPUT new file mode 100644 index 00000000000..949b9f2882b --- /dev/null +++ b/tests/integrate/311_NO_GO_S2_elec_minus/INPUT @@ -0,0 +1,34 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 1 +nbands 8 +symmetry 1 +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +pseudo_type upf201 +nelec 10 +nspin 2 + +#Parameters (2.Iteration) +ecutwfc 20 +dr2 1e-9 +niter 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing gauss +sigma 0.002 + +#Parameters (5.Mixing) +mixing_type plain +mixing_beta 0.7 + +force 1 +stress 1 + +gamma_only 1 diff --git a/tests/integrate/311_NO_GO_S2_elec_minus/KPT b/tests/integrate/311_NO_GO_S2_elec_minus/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/311_NO_GO_S2_elec_minus/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/311_NO_GO_S2_elec_minus/README b/tests/integrate/311_NO_GO_S2_elec_minus/README new file mode 100644 index 00000000000..6d36ac9ecbb --- /dev/null +++ b/tests/integrate/311_NO_GO_S2_elec_minus/README @@ -0,0 +1,7 @@ +This test for: +*fcc Al +*one subtracted electron +*nspin = 2 +*sg15 pseudopotential +*mixing_type plain +*mixing_beta 0.7 diff --git a/tests/integrate/311_NO_GO_S2_elec_minus/STRU b/tests/integrate/311_NO_GO_S2_elec_minus/STRU new file mode 100644 index 00000000000..fffc0e7aa85 --- /dev/null +++ b/tests/integrate/311_NO_GO_S2_elec_minus/STRU @@ -0,0 +1,21 @@ +ATOMIC_SPECIES +Al 27 Al_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Al_gga_8au_100Ry_4s4p1d.orb + +LATTICE_CONSTANT +10 // add lattice constant + +LATTICE_VECTORS +0.5 0.5 0.0 +0.5 0.0 0.5 +0.0 0.5 0.5 + +ATOMIC_POSITIONS +Direct + +Al // Element type +0.0 // magnetism +1 +0.00 0.00 0.00 1 1 1 diff --git a/tests/integrate/311_NO_GO_S2_elec_minus/jd b/tests/integrate/311_NO_GO_S2_elec_minus/jd new file mode 100644 index 00000000000..d8d06bf2661 --- /dev/null +++ b/tests/integrate/311_NO_GO_S2_elec_minus/jd @@ -0,0 +1 @@ +test fcc Al with one subtracted electron, nspin=2, symmetry=on diff --git a/tests/integrate/311_NO_GO_S2_elec_minus/result.ref b/tests/integrate/311_NO_GO_S2_elec_minus/result.ref new file mode 100644 index 00000000000..cda6990d747 --- /dev/null +++ b/tests/integrate/311_NO_GO_S2_elec_minus/result.ref @@ -0,0 +1,5 @@ +etotref -2008.0132185520162693 +etotperatomref -2008.0132185520 +totalforceref 0.000000 +totalstressref 68013.735078 +totaltimeref +6.33 diff --git a/tests/integrate/311_NO_GO_elec_minus/INPUT b/tests/integrate/311_NO_GO_elec_minus/INPUT new file mode 100644 index 00000000000..f421ce17aac --- /dev/null +++ b/tests/integrate/311_NO_GO_elec_minus/INPUT @@ -0,0 +1,33 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +ntype 1 +nbands 8 +symmetry 1 +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +pseudo_type upf201 +nelec 10 + +#Parameters (2.Iteration) +ecutwfc 20 +dr2 1e-9 +niter 100 + + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing gauss +sigma 0.002 + +#Parameters (5.Mixing) +mixing_type plain +mixing_beta 0.7 + +force 1 +stress 1 + +gamma_only 1 diff --git a/tests/integrate/311_NO_GO_elec_minus/KPT b/tests/integrate/311_NO_GO_elec_minus/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/311_NO_GO_elec_minus/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/311_NO_GO_elec_minus/README b/tests/integrate/311_NO_GO_elec_minus/README new file mode 100644 index 00000000000..59704637d32 --- /dev/null +++ b/tests/integrate/311_NO_GO_elec_minus/README @@ -0,0 +1,6 @@ +This test for: +*fcc Al +*one subtracted electron +*sg15 pseudopotential +*mixing_type plain +*mixing_beta 0.7 diff --git a/tests/integrate/311_NO_GO_elec_minus/STRU b/tests/integrate/311_NO_GO_elec_minus/STRU new file mode 100644 index 00000000000..2da002b138b --- /dev/null +++ b/tests/integrate/311_NO_GO_elec_minus/STRU @@ -0,0 +1,21 @@ +ATOMIC_SPECIES +Al 27 Al_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Al_gga_8au_100Ry_4s4p1d.orb + +LATTICE_CONSTANT +10 // add lattice constant + +LATTICE_VECTORS +0.5 0.5 0.0 +0.5 0.0 0.5 +0.0 0.5 0.5 + +ATOMIC_POSITIONS +Direct + +Al // Element type +0.0 // magnetism +1 +0.00 0.00 0.00 1 1 1 diff --git a/tests/integrate/311_NO_GO_elec_minus/jd b/tests/integrate/311_NO_GO_elec_minus/jd new file mode 100644 index 00000000000..21a45483f90 --- /dev/null +++ b/tests/integrate/311_NO_GO_elec_minus/jd @@ -0,0 +1 @@ +test fcc Al with one subtracted electron, symmetry=on in lcao base set diff --git a/tests/integrate/311_NO_GO_elec_minus/result.ref b/tests/integrate/311_NO_GO_elec_minus/result.ref new file mode 100644 index 00000000000..0e9df388d16 --- /dev/null +++ b/tests/integrate/311_NO_GO_elec_minus/result.ref @@ -0,0 +1,5 @@ +etotref -2008.0132019248164852 +etotperatomref -2008.0132019248 +totalforceref 0.000000 +totalstressref 27593.617671 +totaltimeref +3.83 diff --git a/tests/integrate/320_NO_GO_MD_FIRE/INPUT b/tests/integrate/320_NO_GO_MD_FIRE/INPUT new file mode 100644 index 00000000000..3e061767557 --- /dev/null +++ b/tests/integrate/320_NO_GO_MD_FIRE/INPUT @@ -0,0 +1,29 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ./ +ntype 1 +nbands 8 +calculation md + +#Parameters (Accuracy) +ecutwfc 20 +niter 20 + +basis_type lcao +nstep 1 + +stress 1 +stress_thr 1e-6 +force 1 +force_thr_ev 1.0e-3 + +ks_solver genelpa +mixing_type pulay +mixing_beta 0.7 + +gamma_only 1 + +md_mdtype -1 +md_dt 1 +md_tfirst 0 diff --git a/tests/integrate/120_PW_KP_MD_NVErestart/STRU b/tests/integrate/320_NO_GO_MD_FIRE/STRU similarity index 100% rename from tests/integrate/120_PW_KP_MD_NVErestart/STRU rename to tests/integrate/320_NO_GO_MD_FIRE/STRU diff --git a/tests/integrate/320_NO_GO_MD_FIRE/jd b/tests/integrate/320_NO_GO_MD_FIRE/jd new file mode 100644 index 00000000000..f4900ee4202 --- /dev/null +++ b/tests/integrate/320_NO_GO_MD_FIRE/jd @@ -0,0 +1 @@ +This test for FIRE-relax of Si2 crystal, 1step, gamma only diff --git a/tests/integrate/320_NO_GO_MD_FIRE/result.ref b/tests/integrate/320_NO_GO_MD_FIRE/result.ref new file mode 100644 index 00000000000..77dff22d96f --- /dev/null +++ b/tests/integrate/320_NO_GO_MD_FIRE/result.ref @@ -0,0 +1,5 @@ +etotref -197.1251149938644289 +etotperatomref -98.5625574969 +totalforceref 3.367520 +totalstressref 1429.288873 +totaltimeref +14.40047 diff --git a/tests/integrate/320_NO_GO_MD_NVE/INPUT b/tests/integrate/320_NO_GO_MD_NVE/INPUT new file mode 100644 index 00000000000..98d1f95cd75 --- /dev/null +++ b/tests/integrate/320_NO_GO_MD_NVE/INPUT @@ -0,0 +1,31 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ./ +ntype 1 +nbands 8 +calculation md + +#Parameters (Accuracy) +ecutwfc 20 +niter 20 + +dr2 1E-7 +basis_type lcao +nstep 1 + +stress 1 +stress_thr 1e-6 +force 1 +force_thr_ev 1.0e-3 + +ks_solver genelpa +mixing_type pulay +mixing_beta 0.7 + +md_mdtype 0 +md_rstmd 0 + +read_file_dir ./ + +gamma_only 1 diff --git a/tests/integrate/320_NO_GO_MD_NVE/STRU b/tests/integrate/320_NO_GO_MD_NVE/STRU new file mode 100644 index 00000000000..602c6bee97c --- /dev/null +++ b/tests/integrate/320_NO_GO_MD_NVE/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 1 ../tools/PP_ORB/Si_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +../tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +10.2 + +LATTICE_VECTORS +0.5 0.5 0 #latvec1 +0.5 0 0.5 #latvec2 +0 0.5 0.5 #latvec3 + +ATOMIC_POSITIONS +Cartesian + +Si #label +0 #magnetism +2 #number of atoms +0 0 0 m 1 1 1 v 0 -0 0 +0.241 0.255 0.250999999999 m 1 1 1 v -0 0 -0 diff --git a/tests/integrate/320_NO_GO_MD_NVE/jd b/tests/integrate/320_NO_GO_MD_NVE/jd new file mode 100644 index 00000000000..336dad38583 --- /dev/null +++ b/tests/integrate/320_NO_GO_MD_NVE/jd @@ -0,0 +1 @@ +This test for MD-NVE of Si2 crystal with gamma only, 1 step diff --git a/tests/integrate/320_NO_GO_MD_NVE/result.ref b/tests/integrate/320_NO_GO_MD_NVE/result.ref new file mode 100644 index 00000000000..2cbdc8e1fd9 --- /dev/null +++ b/tests/integrate/320_NO_GO_MD_NVE/result.ref @@ -0,0 +1,5 @@ +etotref -197.1251149936945239 +etotperatomref -98.5625574968 +totalforceref 3.367518 +totalstressref 1429.288867 +totaltimeref +13.73595 diff --git a/tests/integrate/320_NO_GO_MD_NVT/INPUT b/tests/integrate/320_NO_GO_MD_NVT/INPUT new file mode 100644 index 00000000000..f979ad4e9e0 --- /dev/null +++ b/tests/integrate/320_NO_GO_MD_NVT/INPUT @@ -0,0 +1,33 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ./ +ntype 1 +nbands 8 +calculation md +read_file_dir ./ + +#Parameters (Accuracy) +ecutwfc 20 +niter 20 + +dr2 1E-7 +basis_type lcao +nstep 1 + +stress 1 +stress_thr 1e-6 +force 1 +force_thr_ev 1.0e-3 + +ks_solver genelpa +mixing_type pulay +mixing_beta 0.7 + +md_mdtype 2 +md_tfirst 10 +md_dt 1 +md_rstmd 0 + +gamma_only 1 + diff --git a/tests/integrate/320_NO_GO_MD_NVT/STRU b/tests/integrate/320_NO_GO_MD_NVT/STRU new file mode 100644 index 00000000000..ff6b26924cd --- /dev/null +++ b/tests/integrate/320_NO_GO_MD_NVT/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 1 ../tools/PP_ORB/Si_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +../tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +10.2 + +LATTICE_VECTORS +0.5 0.5 0 #latvec1 +0.5 0 0.5 #latvec2 +0 0.5 0.5 #latvec3 + +ATOMIC_POSITIONS +Cartesian + +Si #label +0 #magnetism +2 #number of atoms +0 0 0 m 1 1 1 v 8.61336248207e-06 -0.0001067217544 0.000120809958223 +0.241 0.255 0.250999999999 m 1 1 1 v -8.61336248207e-06 0.0001067217544 -0.000120809958223 diff --git a/tests/integrate/320_NO_GO_MD_NVT/jd b/tests/integrate/320_NO_GO_MD_NVT/jd new file mode 100644 index 00000000000..e0230dac8b7 --- /dev/null +++ b/tests/integrate/320_NO_GO_MD_NVT/jd @@ -0,0 +1 @@ +This test for MD-NVT of Si2 crystal with gamma only, 1 step diff --git a/tests/integrate/320_NO_GO_MD_NVT/result.ref b/tests/integrate/320_NO_GO_MD_NVT/result.ref new file mode 100644 index 00000000000..acc163d49a1 --- /dev/null +++ b/tests/integrate/320_NO_GO_MD_NVT/result.ref @@ -0,0 +1,5 @@ +etotref -197.1221860098347634 +etotperatomref -98.5610930049 +totalforceref 3.383774 +totalstressref 1439.941868 +totaltimeref +10.46977 diff --git a/tests/integrate/601_NO_TDDFT_N2_occ/INPUT b/tests/integrate/601_NO_TDDFT_N2_occ/INPUT index 655936b6056..198ab865e61 100644 --- a/tests/integrate/601_NO_TDDFT_N2_occ/INPUT +++ b/tests/integrate/601_NO_TDDFT_N2_occ/INPUT @@ -17,7 +17,7 @@ sigma 0.02 basis_type lcao out_charge 1 gamma_only 0 -nstep 2 +nstep 1 stress 1 stress_thr 1e-6 diff --git a/tests/integrate/601_NO_TDDFT_N2_occ/result.ref b/tests/integrate/601_NO_TDDFT_N2_occ/result.ref index 0cb1ad44f56..52fdc2c62ca 100644 --- a/tests/integrate/601_NO_TDDFT_N2_occ/result.ref +++ b/tests/integrate/601_NO_TDDFT_N2_occ/result.ref @@ -1,5 +1,5 @@ -etotref -523.5882423353618833 -etotperatomref -261.7941211677 -totalforceref 7.031006 -totalstressref 12.530602 -totaltimeref 19.23 +etotref -523.5882423360066014 +etotperatomref -261.7941211680 +totalforceref 3.515526 +totalstressref 6.265292 +totaltimeref 12.79 diff --git a/tests/integrate/601_NO_TDDFT_N2_vel/INPUT b/tests/integrate/601_NO_TDDFT_N2_vel/INPUT index 8d6ea6ce7fd..68d581630cd 100644 --- a/tests/integrate/601_NO_TDDFT_N2_vel/INPUT +++ b/tests/integrate/601_NO_TDDFT_N2_vel/INPUT @@ -17,7 +17,7 @@ sigma 0.02 basis_type lcao out_charge 1 gamma_only 0 -nstep 2 +nstep 1 stress 1 stress_thr 1e-6 diff --git a/tests/integrate/601_NO_TDDFT_N2_vel/result.ref b/tests/integrate/601_NO_TDDFT_N2_vel/result.ref index d1bc177a7d0..ab206987b0d 100644 --- a/tests/integrate/601_NO_TDDFT_N2_vel/result.ref +++ b/tests/integrate/601_NO_TDDFT_N2_vel/result.ref @@ -1,5 +1,5 @@ -etotref -540.9182422133709451 -etotperatomref -270.4591211067 -totalforceref 0.981656 -totalstressref 1.788984 -totaltimeref 33.35 +etotref -540.9176878626215057 +etotperatomref -270.4588439313 +totalforceref 0.493932 +totalstressref 0.908349 +totaltimeref +8.86876 diff --git a/tests/integrate/801_PW_LT_sc/INPUT b/tests/integrate/801_PW_LT_sc/INPUT new file mode 100644 index 00000000000..1761e298692 --- /dev/null +++ b/tests/integrate/801_PW_LT_sc/INPUT @@ -0,0 +1,18 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +calculation scf +latname sc +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type pw +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/801_PW_LT_sc/KPT b/tests/integrate/801_PW_LT_sc/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/801_PW_LT_sc/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/801_PW_LT_sc/STRU b/tests/integrate/801_PW_LT_sc/STRU new file mode 100644 index 00000000000..7aa5b84baec --- /dev/null +++ b/tests/integrate/801_PW_LT_sc/STRU @@ -0,0 +1,16 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H.pz-vbc.UPF + +LATTICE_CONSTANT +10.0 #Lattice constant + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/801_PW_LT_sc/jd b/tests/integrate/801_PW_LT_sc/jd new file mode 100644 index 00000000000..d4f6c9624a3 --- /dev/null +++ b/tests/integrate/801_PW_LT_sc/jd @@ -0,0 +1 @@ +sc (simple cubic) for pw base diff --git a/tests/integrate/801_PW_LT_sc/result.ref b/tests/integrate/801_PW_LT_sc/result.ref new file mode 100644 index 00000000000..fd8c04e26c7 --- /dev/null +++ b/tests/integrate/801_PW_LT_sc/result.ref @@ -0,0 +1,5 @@ +etotref -30.3983392986650216 +etotperatomref -15.1991696493 +totalforceref 6.695464 +totalstressref 32.286157 +totaltimeref +0.36 diff --git a/tests/integrate/802_PW_LT_fcc/INPUT b/tests/integrate/802_PW_LT_fcc/INPUT new file mode 100644 index 00000000000..baef0782307 --- /dev/null +++ b/tests/integrate/802_PW_LT_fcc/INPUT @@ -0,0 +1,18 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +calculation scf +latname fcc +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type pw +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/802_PW_LT_fcc/KPT b/tests/integrate/802_PW_LT_fcc/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/802_PW_LT_fcc/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/802_PW_LT_fcc/STRU b/tests/integrate/802_PW_LT_fcc/STRU new file mode 100644 index 00000000000..7aa5b84baec --- /dev/null +++ b/tests/integrate/802_PW_LT_fcc/STRU @@ -0,0 +1,16 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H.pz-vbc.UPF + +LATTICE_CONSTANT +10.0 #Lattice constant + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/802_PW_LT_fcc/jd b/tests/integrate/802_PW_LT_fcc/jd new file mode 100644 index 00000000000..28c543ea502 --- /dev/null +++ b/tests/integrate/802_PW_LT_fcc/jd @@ -0,0 +1 @@ +fcc (face centered cubic) for pw base diff --git a/tests/integrate/802_PW_LT_fcc/result.ref b/tests/integrate/802_PW_LT_fcc/result.ref new file mode 100644 index 00000000000..b831eee9993 --- /dev/null +++ b/tests/integrate/802_PW_LT_fcc/result.ref @@ -0,0 +1,5 @@ +etotref -31.6719740726273464 +etotperatomref -15.8359870363 +totalforceref 10.852550 +totalstressref 298.152013 +totaltimeref +0.17 diff --git a/tests/integrate/803_PW_LT_bcc/INPUT b/tests/integrate/803_PW_LT_bcc/INPUT new file mode 100644 index 00000000000..397511997e9 --- /dev/null +++ b/tests/integrate/803_PW_LT_bcc/INPUT @@ -0,0 +1,18 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +calculation scf +latname bcc +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type pw +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/803_PW_LT_bcc/KPT b/tests/integrate/803_PW_LT_bcc/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/803_PW_LT_bcc/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/803_PW_LT_bcc/STRU b/tests/integrate/803_PW_LT_bcc/STRU new file mode 100644 index 00000000000..7aa5b84baec --- /dev/null +++ b/tests/integrate/803_PW_LT_bcc/STRU @@ -0,0 +1,16 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H.pz-vbc.UPF + +LATTICE_CONSTANT +10.0 #Lattice constant + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/803_PW_LT_bcc/jd b/tests/integrate/803_PW_LT_bcc/jd new file mode 100644 index 00000000000..f9f6e72e397 --- /dev/null +++ b/tests/integrate/803_PW_LT_bcc/jd @@ -0,0 +1 @@ +bcc (body centered cubic) for pw base diff --git a/tests/integrate/803_PW_LT_bcc/result.ref b/tests/integrate/803_PW_LT_bcc/result.ref new file mode 100644 index 00000000000..366af5011e0 --- /dev/null +++ b/tests/integrate/803_PW_LT_bcc/result.ref @@ -0,0 +1,5 @@ +etotref -30.6143733848838551 +etotperatomref -15.3071866924 +totalforceref 7.577414 +totalstressref 84.029872 +totaltimeref +0.29 diff --git a/tests/integrate/804_PW_LT_hexagonal/INPUT b/tests/integrate/804_PW_LT_hexagonal/INPUT new file mode 100644 index 00000000000..356463a3344 --- /dev/null +++ b/tests/integrate/804_PW_LT_hexagonal/INPUT @@ -0,0 +1,18 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +calculation scf +latname hexagonal +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type pw +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/804_PW_LT_hexagonal/KPT b/tests/integrate/804_PW_LT_hexagonal/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/804_PW_LT_hexagonal/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/804_PW_LT_hexagonal/STRU b/tests/integrate/804_PW_LT_hexagonal/STRU new file mode 100644 index 00000000000..7773153dbed --- /dev/null +++ b/tests/integrate/804_PW_LT_hexagonal/STRU @@ -0,0 +1,19 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H.pz-vbc.UPF + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +2.0 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/804_PW_LT_hexagonal/jd b/tests/integrate/804_PW_LT_hexagonal/jd new file mode 100644 index 00000000000..6e3fd9f5e73 --- /dev/null +++ b/tests/integrate/804_PW_LT_hexagonal/jd @@ -0,0 +1 @@ +hexagonal for pw base diff --git a/tests/integrate/804_PW_LT_hexagonal/result.ref b/tests/integrate/804_PW_LT_hexagonal/result.ref new file mode 100644 index 00000000000..360223db008 --- /dev/null +++ b/tests/integrate/804_PW_LT_hexagonal/result.ref @@ -0,0 +1,5 @@ +etotref -30.3807460311799993 +etotperatomref -15.1903730156 +totalforceref 6.625358 +totalstressref 20.693987 +totaltimeref +0.57 diff --git a/tests/integrate/805_PW_LT_trigonal/INPUT b/tests/integrate/805_PW_LT_trigonal/INPUT new file mode 100644 index 00000000000..1ea4c4f3f60 --- /dev/null +++ b/tests/integrate/805_PW_LT_trigonal/INPUT @@ -0,0 +1,18 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +calculation scf +latname trigonal +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type pw +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/805_PW_LT_trigonal/KPT b/tests/integrate/805_PW_LT_trigonal/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/805_PW_LT_trigonal/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/805_PW_LT_trigonal/STRU b/tests/integrate/805_PW_LT_trigonal/STRU new file mode 100644 index 00000000000..e5c4af20142 --- /dev/null +++ b/tests/integrate/805_PW_LT_trigonal/STRU @@ -0,0 +1,19 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H.pz-vbc.UPF + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +0.5 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/805_PW_LT_trigonal/jd b/tests/integrate/805_PW_LT_trigonal/jd new file mode 100644 index 00000000000..f1bf4ec0935 --- /dev/null +++ b/tests/integrate/805_PW_LT_trigonal/jd @@ -0,0 +1 @@ +trigonal for pw base diff --git a/tests/integrate/805_PW_LT_trigonal/result.ref b/tests/integrate/805_PW_LT_trigonal/result.ref new file mode 100644 index 00000000000..6424e3951cc --- /dev/null +++ b/tests/integrate/805_PW_LT_trigonal/result.ref @@ -0,0 +1,5 @@ +etotref -30.4287469281880369 +etotperatomref -15.2143734641 +totalforceref 6.858422 +totalstressref 49.777651 +totaltimeref +0.31 diff --git a/tests/integrate/806_PW_LT_st/INPUT b/tests/integrate/806_PW_LT_st/INPUT new file mode 100644 index 00000000000..37ee50b37cd --- /dev/null +++ b/tests/integrate/806_PW_LT_st/INPUT @@ -0,0 +1,18 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +calculation scf +latname st +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type pw +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/806_PW_LT_st/KPT b/tests/integrate/806_PW_LT_st/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/806_PW_LT_st/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/806_PW_LT_st/STRU b/tests/integrate/806_PW_LT_st/STRU new file mode 100644 index 00000000000..7773153dbed --- /dev/null +++ b/tests/integrate/806_PW_LT_st/STRU @@ -0,0 +1,19 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H.pz-vbc.UPF + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +2.0 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/806_PW_LT_st/jd b/tests/integrate/806_PW_LT_st/jd new file mode 100644 index 00000000000..70502af0580 --- /dev/null +++ b/tests/integrate/806_PW_LT_st/jd @@ -0,0 +1 @@ +st (simple tetragonal) for pw base diff --git a/tests/integrate/806_PW_LT_st/result.ref b/tests/integrate/806_PW_LT_st/result.ref new file mode 100644 index 00000000000..c94653870bf --- /dev/null +++ b/tests/integrate/806_PW_LT_st/result.ref @@ -0,0 +1,5 @@ +etotref -30.3802655024176858 +etotperatomref -15.1901327512 +totalforceref 6.561610 +totalstressref 16.939346 +totaltimeref +0.61 diff --git a/tests/integrate/807_PW_LT_bct/INPUT b/tests/integrate/807_PW_LT_bct/INPUT new file mode 100644 index 00000000000..4b1f7d1cf54 --- /dev/null +++ b/tests/integrate/807_PW_LT_bct/INPUT @@ -0,0 +1,18 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +calculation scf +latname bct +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type pw +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/807_PW_LT_bct/KPT b/tests/integrate/807_PW_LT_bct/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/807_PW_LT_bct/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/807_PW_LT_bct/STRU b/tests/integrate/807_PW_LT_bct/STRU new file mode 100644 index 00000000000..7773153dbed --- /dev/null +++ b/tests/integrate/807_PW_LT_bct/STRU @@ -0,0 +1,19 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H.pz-vbc.UPF + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +2.0 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/807_PW_LT_bct/jd b/tests/integrate/807_PW_LT_bct/jd new file mode 100644 index 00000000000..6792351b1db --- /dev/null +++ b/tests/integrate/807_PW_LT_bct/jd @@ -0,0 +1 @@ +bct (body centered cubic) for pw base diff --git a/tests/integrate/807_PW_LT_bct/result.ref b/tests/integrate/807_PW_LT_bct/result.ref new file mode 100644 index 00000000000..8b3c840e7f1 --- /dev/null +++ b/tests/integrate/807_PW_LT_bct/result.ref @@ -0,0 +1,5 @@ +etotref -30.3907901446287596 +etotperatomref -15.1953950723 +totalforceref 6.596246 +totalstressref 33.627531 +totaltimeref +0.61 diff --git a/tests/integrate/808_PW_LT_so/INPUT b/tests/integrate/808_PW_LT_so/INPUT new file mode 100644 index 00000000000..99d069ae5e8 --- /dev/null +++ b/tests/integrate/808_PW_LT_so/INPUT @@ -0,0 +1,18 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +calculation scf +latname so +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type pw +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/808_PW_LT_so/KPT b/tests/integrate/808_PW_LT_so/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/808_PW_LT_so/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/808_PW_LT_so/STRU b/tests/integrate/808_PW_LT_so/STRU new file mode 100644 index 00000000000..848b55859f2 --- /dev/null +++ b/tests/integrate/808_PW_LT_so/STRU @@ -0,0 +1,19 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H.pz-vbc.UPF + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +1.5 2.0 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/808_PW_LT_so/jd b/tests/integrate/808_PW_LT_so/jd new file mode 100644 index 00000000000..d2cab150f38 --- /dev/null +++ b/tests/integrate/808_PW_LT_so/jd @@ -0,0 +1 @@ +so (simple orthorhombic) for pw base diff --git a/tests/integrate/808_PW_LT_so/result.ref b/tests/integrate/808_PW_LT_so/result.ref new file mode 100644 index 00000000000..b3c5fb5cbfb --- /dev/null +++ b/tests/integrate/808_PW_LT_so/result.ref @@ -0,0 +1,5 @@ +etotref -30.3676532353235693 +etotperatomref -15.1838266177 +totalforceref 6.504546 +totalstressref 10.681511 +totaltimeref +1.24 diff --git a/tests/integrate/809_PW_LT_baco/INPUT b/tests/integrate/809_PW_LT_baco/INPUT new file mode 100644 index 00000000000..4070e75e16d --- /dev/null +++ b/tests/integrate/809_PW_LT_baco/INPUT @@ -0,0 +1,18 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +calculation scf +latname baco +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type pw +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/809_PW_LT_baco/KPT b/tests/integrate/809_PW_LT_baco/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/809_PW_LT_baco/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/809_PW_LT_baco/STRU b/tests/integrate/809_PW_LT_baco/STRU new file mode 100644 index 00000000000..837ba8e4911 --- /dev/null +++ b/tests/integrate/809_PW_LT_baco/STRU @@ -0,0 +1,19 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H.pz-vbc.UPF + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +1.5 2.0 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/809_PW_LT_baco/jd b/tests/integrate/809_PW_LT_baco/jd new file mode 100644 index 00000000000..b529a098617 --- /dev/null +++ b/tests/integrate/809_PW_LT_baco/jd @@ -0,0 +1 @@ +baco (base centered orthorhombic) for pw base diff --git a/tests/integrate/809_PW_LT_baco/result.ref b/tests/integrate/809_PW_LT_baco/result.ref new file mode 100644 index 00000000000..78b233f51e6 --- /dev/null +++ b/tests/integrate/809_PW_LT_baco/result.ref @@ -0,0 +1,5 @@ +etotref -30.4370645449027002 +etotperatomref -15.2185322725 +totalforceref 6.794566 +totalstressref 26.221358 +totaltimeref +0.52 diff --git a/tests/integrate/810_PW_LT_fco/INPUT b/tests/integrate/810_PW_LT_fco/INPUT new file mode 100644 index 00000000000..55ec8035e28 --- /dev/null +++ b/tests/integrate/810_PW_LT_fco/INPUT @@ -0,0 +1,18 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +calculation scf +latname fco +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type pw +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/810_PW_LT_fco/KPT b/tests/integrate/810_PW_LT_fco/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/810_PW_LT_fco/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/810_PW_LT_fco/STRU b/tests/integrate/810_PW_LT_fco/STRU new file mode 100644 index 00000000000..837ba8e4911 --- /dev/null +++ b/tests/integrate/810_PW_LT_fco/STRU @@ -0,0 +1,19 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H.pz-vbc.UPF + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +1.5 2.0 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/810_PW_LT_fco/jd b/tests/integrate/810_PW_LT_fco/jd new file mode 100644 index 00000000000..04bdc5968a5 --- /dev/null +++ b/tests/integrate/810_PW_LT_fco/jd @@ -0,0 +1 @@ +fco (face centered orthorhombic) for pw base diff --git a/tests/integrate/810_PW_LT_fco/result.ref b/tests/integrate/810_PW_LT_fco/result.ref new file mode 100644 index 00000000000..a545332d25b --- /dev/null +++ b/tests/integrate/810_PW_LT_fco/result.ref @@ -0,0 +1,5 @@ +etotref -30.4494090165064968 +etotperatomref -15.2247045083 +totalforceref 6.839970 +totalstressref 51.247689 +totaltimeref +0.39 diff --git a/tests/integrate/811_PW_LT_bco/INPUT b/tests/integrate/811_PW_LT_bco/INPUT new file mode 100644 index 00000000000..6d0e10fe5f9 --- /dev/null +++ b/tests/integrate/811_PW_LT_bco/INPUT @@ -0,0 +1,18 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +calculation scf +latname bco +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type pw +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/811_PW_LT_bco/KPT b/tests/integrate/811_PW_LT_bco/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/811_PW_LT_bco/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/811_PW_LT_bco/STRU b/tests/integrate/811_PW_LT_bco/STRU new file mode 100644 index 00000000000..837ba8e4911 --- /dev/null +++ b/tests/integrate/811_PW_LT_bco/STRU @@ -0,0 +1,19 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H.pz-vbc.UPF + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +1.5 2.0 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/811_PW_LT_bco/jd b/tests/integrate/811_PW_LT_bco/jd new file mode 100644 index 00000000000..b37557eeab7 --- /dev/null +++ b/tests/integrate/811_PW_LT_bco/jd @@ -0,0 +1 @@ +bco (body centered orthorhombic) for pw base diff --git a/tests/integrate/811_PW_LT_bco/result.ref b/tests/integrate/811_PW_LT_bco/result.ref new file mode 100644 index 00000000000..9913bfe311a --- /dev/null +++ b/tests/integrate/811_PW_LT_bco/result.ref @@ -0,0 +1,5 @@ +etotref -30.3664499596154371 +etotperatomref -15.1832249798 +totalforceref 6.543724 +totalstressref 21.508902 +totaltimeref +0.82 diff --git a/tests/integrate/812_PW_LT_sm/INPUT b/tests/integrate/812_PW_LT_sm/INPUT new file mode 100644 index 00000000000..ae9262b0fec --- /dev/null +++ b/tests/integrate/812_PW_LT_sm/INPUT @@ -0,0 +1,18 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +calculation scf +latname sm +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type pw +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/812_PW_LT_sm/KPT b/tests/integrate/812_PW_LT_sm/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/812_PW_LT_sm/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/812_PW_LT_sm/STRU b/tests/integrate/812_PW_LT_sm/STRU new file mode 100644 index 00000000000..6759c93b57d --- /dev/null +++ b/tests/integrate/812_PW_LT_sm/STRU @@ -0,0 +1,19 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H.pz-vbc.UPF + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +1.5 2.0 0.1 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/812_PW_LT_sm/jd b/tests/integrate/812_PW_LT_sm/jd new file mode 100644 index 00000000000..4e24ae21a87 --- /dev/null +++ b/tests/integrate/812_PW_LT_sm/jd @@ -0,0 +1 @@ +sm (simple monoclinic) for pw base diff --git a/tests/integrate/812_PW_LT_sm/result.ref b/tests/integrate/812_PW_LT_sm/result.ref new file mode 100644 index 00000000000..ef735f18ee6 --- /dev/null +++ b/tests/integrate/812_PW_LT_sm/result.ref @@ -0,0 +1,5 @@ +etotref -30.3616252432714582 +etotperatomref -15.1808126216 +totalforceref 6.473100 +totalstressref 10.809968 +totaltimeref +1.16 diff --git a/tests/integrate/813_PW_LT_bacm/INPUT b/tests/integrate/813_PW_LT_bacm/INPUT new file mode 100644 index 00000000000..448ff9c6278 --- /dev/null +++ b/tests/integrate/813_PW_LT_bacm/INPUT @@ -0,0 +1,18 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +calculation scf +latname bacm +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type pw +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/813_PW_LT_bacm/KPT b/tests/integrate/813_PW_LT_bacm/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/813_PW_LT_bacm/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/813_PW_LT_bacm/STRU b/tests/integrate/813_PW_LT_bacm/STRU new file mode 100644 index 00000000000..6759c93b57d --- /dev/null +++ b/tests/integrate/813_PW_LT_bacm/STRU @@ -0,0 +1,19 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H.pz-vbc.UPF + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +1.5 2.0 0.1 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/813_PW_LT_bacm/jd b/tests/integrate/813_PW_LT_bacm/jd new file mode 100644 index 00000000000..7c13d1e85cb --- /dev/null +++ b/tests/integrate/813_PW_LT_bacm/jd @@ -0,0 +1 @@ +bacm (base centered monoclinic) for pw base diff --git a/tests/integrate/813_PW_LT_bacm/result.ref b/tests/integrate/813_PW_LT_bacm/result.ref new file mode 100644 index 00000000000..e528659a795 --- /dev/null +++ b/tests/integrate/813_PW_LT_bacm/result.ref @@ -0,0 +1,5 @@ +etotref -30.3728393148398226 +etotperatomref -15.1864196574 +totalforceref 6.536096 +totalstressref 21.198862 +totaltimeref +0.68 diff --git a/tests/integrate/814_PW_LT_triclinic/INPUT b/tests/integrate/814_PW_LT_triclinic/INPUT new file mode 100644 index 00000000000..479edb128cc --- /dev/null +++ b/tests/integrate/814_PW_LT_triclinic/INPUT @@ -0,0 +1,18 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +calculation scf +latname triclinic +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type pw +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/814_PW_LT_triclinic/KPT b/tests/integrate/814_PW_LT_triclinic/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/814_PW_LT_triclinic/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/814_PW_LT_triclinic/STRU b/tests/integrate/814_PW_LT_triclinic/STRU new file mode 100644 index 00000000000..1e167c9bd11 --- /dev/null +++ b/tests/integrate/814_PW_LT_triclinic/STRU @@ -0,0 +1,19 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H.pz-vbc.UPF + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +1.5 2.0 0.3 0.2 0.1 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/814_PW_LT_triclinic/jd b/tests/integrate/814_PW_LT_triclinic/jd new file mode 100644 index 00000000000..7b02ebbbe6e --- /dev/null +++ b/tests/integrate/814_PW_LT_triclinic/jd @@ -0,0 +1 @@ +triclinic for pw base diff --git a/tests/integrate/814_PW_LT_triclinic/result.ref b/tests/integrate/814_PW_LT_triclinic/result.ref new file mode 100644 index 00000000000..88584a28e40 --- /dev/null +++ b/tests/integrate/814_PW_LT_triclinic/result.ref @@ -0,0 +1,5 @@ +etotref -30.3684358881013239 +etotperatomref -15.1842179441 +totalforceref 6.491772 +totalstressref 11.478933 +totaltimeref +1.25 diff --git a/tests/integrate/815_NO_LT_sc/INPUT b/tests/integrate/815_NO_LT_sc/INPUT new file mode 100644 index 00000000000..15f69467803 --- /dev/null +++ b/tests/integrate/815_NO_LT_sc/INPUT @@ -0,0 +1,19 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +calculation scf +latname sc +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/815_NO_LT_sc/KPT b/tests/integrate/815_NO_LT_sc/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/815_NO_LT_sc/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/815_NO_LT_sc/STRU b/tests/integrate/815_NO_LT_sc/STRU new file mode 100644 index 00000000000..30af97b4b42 --- /dev/null +++ b/tests/integrate/815_NO_LT_sc/STRU @@ -0,0 +1,19 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/815_NO_LT_sc/jd b/tests/integrate/815_NO_LT_sc/jd new file mode 100644 index 00000000000..18f528ddeaa --- /dev/null +++ b/tests/integrate/815_NO_LT_sc/jd @@ -0,0 +1 @@ +sc (simple cubic) for lcao base diff --git a/tests/integrate/815_NO_LT_sc/result.ref b/tests/integrate/815_NO_LT_sc/result.ref new file mode 100644 index 00000000000..a835157fc2c --- /dev/null +++ b/tests/integrate/815_NO_LT_sc/result.ref @@ -0,0 +1,5 @@ +etotref -31.6980620269583468 +etotperatomref -15.8490310135 +totalforceref 4.598170 +totalstressref 17.504887 +totaltimeref +0.87 diff --git a/tests/integrate/816_NO_LT_fcc/INPUT b/tests/integrate/816_NO_LT_fcc/INPUT new file mode 100644 index 00000000000..adbed85d857 --- /dev/null +++ b/tests/integrate/816_NO_LT_fcc/INPUT @@ -0,0 +1,19 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +calculation scf +latname fcc +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/816_NO_LT_fcc/KPT b/tests/integrate/816_NO_LT_fcc/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/816_NO_LT_fcc/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/816_NO_LT_fcc/STRU b/tests/integrate/816_NO_LT_fcc/STRU new file mode 100644 index 00000000000..20e665b2ac2 --- /dev/null +++ b/tests/integrate/816_NO_LT_fcc/STRU @@ -0,0 +1,19 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/816_NO_LT_fcc/jd b/tests/integrate/816_NO_LT_fcc/jd new file mode 100644 index 00000000000..f6da2916904 --- /dev/null +++ b/tests/integrate/816_NO_LT_fcc/jd @@ -0,0 +1 @@ +fcc (face centered cubic) for lcao base diff --git a/tests/integrate/816_NO_LT_fcc/result.ref b/tests/integrate/816_NO_LT_fcc/result.ref new file mode 100644 index 00000000000..ac18cad2b7e --- /dev/null +++ b/tests/integrate/816_NO_LT_fcc/result.ref @@ -0,0 +1,5 @@ +etotref -31.7043304392143952 +etotperatomref -15.8521652196 +totalforceref 4.560704 +totalstressref 71.803745 +totaltimeref +1.51 diff --git a/tests/integrate/817_NO_LT_bcc/INPUT b/tests/integrate/817_NO_LT_bcc/INPUT new file mode 100644 index 00000000000..cf3322beed8 --- /dev/null +++ b/tests/integrate/817_NO_LT_bcc/INPUT @@ -0,0 +1,19 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +calculation scf +latname bcc +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/817_NO_LT_bcc/KPT b/tests/integrate/817_NO_LT_bcc/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/817_NO_LT_bcc/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/817_NO_LT_bcc/STRU b/tests/integrate/817_NO_LT_bcc/STRU new file mode 100644 index 00000000000..20e665b2ac2 --- /dev/null +++ b/tests/integrate/817_NO_LT_bcc/STRU @@ -0,0 +1,19 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/817_NO_LT_bcc/jd b/tests/integrate/817_NO_LT_bcc/jd new file mode 100644 index 00000000000..8ce2db412f2 --- /dev/null +++ b/tests/integrate/817_NO_LT_bcc/jd @@ -0,0 +1 @@ +bcc (body centered cubic) for lcao base diff --git a/tests/integrate/817_NO_LT_bcc/result.ref b/tests/integrate/817_NO_LT_bcc/result.ref new file mode 100644 index 00000000000..2175cc3f58b --- /dev/null +++ b/tests/integrate/817_NO_LT_bcc/result.ref @@ -0,0 +1,5 @@ +etotref -31.7016469231926052 +etotperatomref -15.8508234616 +totalforceref 4.620847 +totalstressref 35.456846 +totaltimeref +1.24 diff --git a/tests/integrate/818_NO_LT_hexagonal/INPUT b/tests/integrate/818_NO_LT_hexagonal/INPUT new file mode 100644 index 00000000000..467b6e236c7 --- /dev/null +++ b/tests/integrate/818_NO_LT_hexagonal/INPUT @@ -0,0 +1,19 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +calculation scf +latname hexagonal +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/818_NO_LT_hexagonal/KPT b/tests/integrate/818_NO_LT_hexagonal/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/818_NO_LT_hexagonal/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/818_NO_LT_hexagonal/STRU b/tests/integrate/818_NO_LT_hexagonal/STRU new file mode 100644 index 00000000000..061fd568ff0 --- /dev/null +++ b/tests/integrate/818_NO_LT_hexagonal/STRU @@ -0,0 +1,22 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +2.0 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/818_NO_LT_hexagonal/jd b/tests/integrate/818_NO_LT_hexagonal/jd new file mode 100644 index 00000000000..16bc9371298 --- /dev/null +++ b/tests/integrate/818_NO_LT_hexagonal/jd @@ -0,0 +1 @@ +hexagonal for lcao base diff --git a/tests/integrate/818_NO_LT_hexagonal/result.ref b/tests/integrate/818_NO_LT_hexagonal/result.ref new file mode 100644 index 00000000000..796d548f0f9 --- /dev/null +++ b/tests/integrate/818_NO_LT_hexagonal/result.ref @@ -0,0 +1,5 @@ +etotref -31.6979224725823840 +etotperatomref -15.8489612363 +totalforceref 4.597525 +totalstressref 10.129793 +totaltimeref +1.17 diff --git a/tests/integrate/819_NO_LT_trigonal/INPUT b/tests/integrate/819_NO_LT_trigonal/INPUT new file mode 100644 index 00000000000..567004bb8d1 --- /dev/null +++ b/tests/integrate/819_NO_LT_trigonal/INPUT @@ -0,0 +1,19 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +calculation scf +latname trigonal +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/819_NO_LT_trigonal/KPT b/tests/integrate/819_NO_LT_trigonal/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/819_NO_LT_trigonal/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/819_NO_LT_trigonal/STRU b/tests/integrate/819_NO_LT_trigonal/STRU new file mode 100644 index 00000000000..d4c88c40471 --- /dev/null +++ b/tests/integrate/819_NO_LT_trigonal/STRU @@ -0,0 +1,22 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +0.5 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/819_NO_LT_trigonal/jd b/tests/integrate/819_NO_LT_trigonal/jd new file mode 100644 index 00000000000..91867ba30fe --- /dev/null +++ b/tests/integrate/819_NO_LT_trigonal/jd @@ -0,0 +1 @@ +trigonal for lcao base diff --git a/tests/integrate/819_NO_LT_trigonal/result.ref b/tests/integrate/819_NO_LT_trigonal/result.ref new file mode 100644 index 00000000000..df7fdc05f77 --- /dev/null +++ b/tests/integrate/819_NO_LT_trigonal/result.ref @@ -0,0 +1,5 @@ +etotref -31.6985737392898130 +etotperatomref -15.8492868696 +totalforceref 4.603940 +totalstressref 24.787973 +totaltimeref +1.07 diff --git a/tests/integrate/820_NO_LT_st/INPUT b/tests/integrate/820_NO_LT_st/INPUT new file mode 100644 index 00000000000..f2a8778a94e --- /dev/null +++ b/tests/integrate/820_NO_LT_st/INPUT @@ -0,0 +1,19 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +calculation scf +latname st +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/820_NO_LT_st/KPT b/tests/integrate/820_NO_LT_st/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/820_NO_LT_st/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/820_NO_LT_st/STRU b/tests/integrate/820_NO_LT_st/STRU new file mode 100644 index 00000000000..061fd568ff0 --- /dev/null +++ b/tests/integrate/820_NO_LT_st/STRU @@ -0,0 +1,22 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +2.0 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/820_NO_LT_st/jd b/tests/integrate/820_NO_LT_st/jd new file mode 100644 index 00000000000..ddd13205ba7 --- /dev/null +++ b/tests/integrate/820_NO_LT_st/jd @@ -0,0 +1 @@ +st (simple tetragonal) for lcao base diff --git a/tests/integrate/820_NO_LT_st/result.ref b/tests/integrate/820_NO_LT_st/result.ref new file mode 100644 index 00000000000..91386a2b877 --- /dev/null +++ b/tests/integrate/820_NO_LT_st/result.ref @@ -0,0 +1,5 @@ +etotref -31.6979491579475763 +etotperatomref -15.8489745790 +totalforceref 4.597222 +totalstressref 8.756871 +totaltimeref +1.09 diff --git a/tests/integrate/821_NO_LT_bct/INPUT b/tests/integrate/821_NO_LT_bct/INPUT new file mode 100644 index 00000000000..27778ef567a --- /dev/null +++ b/tests/integrate/821_NO_LT_bct/INPUT @@ -0,0 +1,19 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +calculation scf +latname bct +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/821_NO_LT_bct/KPT b/tests/integrate/821_NO_LT_bct/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/821_NO_LT_bct/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/821_NO_LT_bct/STRU b/tests/integrate/821_NO_LT_bct/STRU new file mode 100644 index 00000000000..061fd568ff0 --- /dev/null +++ b/tests/integrate/821_NO_LT_bct/STRU @@ -0,0 +1,22 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +2.0 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/821_NO_LT_bct/jd b/tests/integrate/821_NO_LT_bct/jd new file mode 100644 index 00000000000..c56e97593e9 --- /dev/null +++ b/tests/integrate/821_NO_LT_bct/jd @@ -0,0 +1 @@ +bct (body centered cubic) for lcao base diff --git a/tests/integrate/821_NO_LT_bct/result.ref b/tests/integrate/821_NO_LT_bct/result.ref new file mode 100644 index 00000000000..facb4e84dfe --- /dev/null +++ b/tests/integrate/821_NO_LT_bct/result.ref @@ -0,0 +1,5 @@ +etotref -31.6979108005133767 +etotperatomref -15.8489554003 +totalforceref 4.598698 +totalstressref 17.518301 +totaltimeref +1.42 diff --git a/tests/integrate/822_NO_LT_so/INPUT b/tests/integrate/822_NO_LT_so/INPUT new file mode 100644 index 00000000000..444f343e2a7 --- /dev/null +++ b/tests/integrate/822_NO_LT_so/INPUT @@ -0,0 +1,19 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +calculation scf +latname so +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/822_NO_LT_so/KPT b/tests/integrate/822_NO_LT_so/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/822_NO_LT_so/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/822_NO_LT_so/STRU b/tests/integrate/822_NO_LT_so/STRU new file mode 100644 index 00000000000..09921b1554e --- /dev/null +++ b/tests/integrate/822_NO_LT_so/STRU @@ -0,0 +1,22 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +1.5 2.0 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/822_NO_LT_so/jd b/tests/integrate/822_NO_LT_so/jd new file mode 100644 index 00000000000..82651fd4785 --- /dev/null +++ b/tests/integrate/822_NO_LT_so/jd @@ -0,0 +1 @@ +so (simple orthorhombic) for lcao base diff --git a/tests/integrate/822_NO_LT_so/result.ref b/tests/integrate/822_NO_LT_so/result.ref new file mode 100644 index 00000000000..23d173c1767 --- /dev/null +++ b/tests/integrate/822_NO_LT_so/result.ref @@ -0,0 +1,5 @@ +etotref -31.6979246820960441 +etotperatomref -15.8489623410 +totalforceref 4.597128 +totalstressref 5.834882 +totaltimeref +1.23 diff --git a/tests/integrate/823_NO_LT_baco/INPUT b/tests/integrate/823_NO_LT_baco/INPUT new file mode 100644 index 00000000000..e10c6c42bf8 --- /dev/null +++ b/tests/integrate/823_NO_LT_baco/INPUT @@ -0,0 +1,19 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +calculation scf +latname baco +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/823_NO_LT_baco/KPT b/tests/integrate/823_NO_LT_baco/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/823_NO_LT_baco/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/823_NO_LT_baco/STRU b/tests/integrate/823_NO_LT_baco/STRU new file mode 100644 index 00000000000..3434e0b0415 --- /dev/null +++ b/tests/integrate/823_NO_LT_baco/STRU @@ -0,0 +1,22 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +1.5 2.0 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/823_NO_LT_baco/jd b/tests/integrate/823_NO_LT_baco/jd new file mode 100644 index 00000000000..6caec21f6d6 --- /dev/null +++ b/tests/integrate/823_NO_LT_baco/jd @@ -0,0 +1 @@ +baco (base centered orthorhombic) for lcao base diff --git a/tests/integrate/823_NO_LT_baco/result.ref b/tests/integrate/823_NO_LT_baco/result.ref new file mode 100644 index 00000000000..1277737be3e --- /dev/null +++ b/tests/integrate/823_NO_LT_baco/result.ref @@ -0,0 +1,5 @@ +etotref -31.6985145802630299 +etotperatomref -15.8492572901 +totalforceref 4.599956 +totalstressref 11.733960 +totaltimeref +1.18 diff --git a/tests/integrate/824_NO_LT_fco/INPUT b/tests/integrate/824_NO_LT_fco/INPUT new file mode 100644 index 00000000000..b020a06d24f --- /dev/null +++ b/tests/integrate/824_NO_LT_fco/INPUT @@ -0,0 +1,19 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +calculation scf +latname fco +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/824_NO_LT_fco/KPT b/tests/integrate/824_NO_LT_fco/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/824_NO_LT_fco/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/824_NO_LT_fco/STRU b/tests/integrate/824_NO_LT_fco/STRU new file mode 100644 index 00000000000..3434e0b0415 --- /dev/null +++ b/tests/integrate/824_NO_LT_fco/STRU @@ -0,0 +1,22 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +1.5 2.0 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/824_NO_LT_fco/jd b/tests/integrate/824_NO_LT_fco/jd new file mode 100644 index 00000000000..352b444125f --- /dev/null +++ b/tests/integrate/824_NO_LT_fco/jd @@ -0,0 +1 @@ +fco (face centered orthorhombic) for lcao base diff --git a/tests/integrate/824_NO_LT_fco/result.ref b/tests/integrate/824_NO_LT_fco/result.ref new file mode 100644 index 00000000000..cde21cc2ab2 --- /dev/null +++ b/tests/integrate/824_NO_LT_fco/result.ref @@ -0,0 +1,5 @@ +etotref -31.6985927198734103 +etotperatomref -15.8492963599 +totalforceref 4.601774 +totalstressref 23.454864 +totaltimeref +1.29 diff --git a/tests/integrate/825_NO_LT_bco/INPUT b/tests/integrate/825_NO_LT_bco/INPUT new file mode 100644 index 00000000000..fe0ef906d18 --- /dev/null +++ b/tests/integrate/825_NO_LT_bco/INPUT @@ -0,0 +1,19 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +calculation scf +latname bco +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/825_NO_LT_bco/KPT b/tests/integrate/825_NO_LT_bco/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/825_NO_LT_bco/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/825_NO_LT_bco/STRU b/tests/integrate/825_NO_LT_bco/STRU new file mode 100644 index 00000000000..3434e0b0415 --- /dev/null +++ b/tests/integrate/825_NO_LT_bco/STRU @@ -0,0 +1,22 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +1.5 2.0 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/825_NO_LT_bco/jd b/tests/integrate/825_NO_LT_bco/jd new file mode 100644 index 00000000000..a73baf0bc1a --- /dev/null +++ b/tests/integrate/825_NO_LT_bco/jd @@ -0,0 +1 @@ +bco (body centered orthorhombic) for lcao base diff --git a/tests/integrate/825_NO_LT_bco/result.ref b/tests/integrate/825_NO_LT_bco/result.ref new file mode 100644 index 00000000000..ee00083922c --- /dev/null +++ b/tests/integrate/825_NO_LT_bco/result.ref @@ -0,0 +1,5 @@ +etotref -31.6978730352591498 +etotperatomref -15.8489365176 +totalforceref 4.598248 +totalstressref 11.673929 +totaltimeref +1.76 diff --git a/tests/integrate/826_NO_LT_sm/INPUT b/tests/integrate/826_NO_LT_sm/INPUT new file mode 100644 index 00000000000..6dc140286dd --- /dev/null +++ b/tests/integrate/826_NO_LT_sm/INPUT @@ -0,0 +1,19 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +calculation scf +latname sm +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/826_NO_LT_sm/KPT b/tests/integrate/826_NO_LT_sm/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/826_NO_LT_sm/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/826_NO_LT_sm/STRU b/tests/integrate/826_NO_LT_sm/STRU new file mode 100644 index 00000000000..b04f8b949cf --- /dev/null +++ b/tests/integrate/826_NO_LT_sm/STRU @@ -0,0 +1,22 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +1.5 2.0 0.1 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/826_NO_LT_sm/jd b/tests/integrate/826_NO_LT_sm/jd new file mode 100644 index 00000000000..616cf3dfca9 --- /dev/null +++ b/tests/integrate/826_NO_LT_sm/jd @@ -0,0 +1 @@ +sm (simple monoclinic) for lcao base diff --git a/tests/integrate/826_NO_LT_sm/result.ref b/tests/integrate/826_NO_LT_sm/result.ref new file mode 100644 index 00000000000..91ab7589282 --- /dev/null +++ b/tests/integrate/826_NO_LT_sm/result.ref @@ -0,0 +1,5 @@ +etotref -31.6979367329958350 +etotperatomref -15.8489683665 +totalforceref 4.597066 +totalstressref 5.862562 +totaltimeref +1.53 diff --git a/tests/integrate/827_NO_LT_bacm/INPUT b/tests/integrate/827_NO_LT_bacm/INPUT new file mode 100644 index 00000000000..f82ba8f52b8 --- /dev/null +++ b/tests/integrate/827_NO_LT_bacm/INPUT @@ -0,0 +1,19 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +calculation scf +latname bacm +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/827_NO_LT_bacm/KPT b/tests/integrate/827_NO_LT_bacm/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/827_NO_LT_bacm/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/827_NO_LT_bacm/STRU b/tests/integrate/827_NO_LT_bacm/STRU new file mode 100644 index 00000000000..b04f8b949cf --- /dev/null +++ b/tests/integrate/827_NO_LT_bacm/STRU @@ -0,0 +1,22 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +1.5 2.0 0.1 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/827_NO_LT_bacm/jd b/tests/integrate/827_NO_LT_bacm/jd new file mode 100644 index 00000000000..6a2d31074b4 --- /dev/null +++ b/tests/integrate/827_NO_LT_bacm/jd @@ -0,0 +1 @@ +bacm (base centered monoclinic) for lcao base diff --git a/tests/integrate/827_NO_LT_bacm/result.ref b/tests/integrate/827_NO_LT_bacm/result.ref new file mode 100644 index 00000000000..4908836042f --- /dev/null +++ b/tests/integrate/827_NO_LT_bacm/result.ref @@ -0,0 +1,5 @@ +etotref -31.6979068788851599 +etotperatomref -15.8489534394 +totalforceref 4.598074 +totalstressref 11.723501 +totaltimeref +1.31 diff --git a/tests/integrate/828_NO_LT_triclinic/INPUT b/tests/integrate/828_NO_LT_triclinic/INPUT new file mode 100644 index 00000000000..da1f1467146 --- /dev/null +++ b/tests/integrate/828_NO_LT_triclinic/INPUT @@ -0,0 +1,19 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +calculation scf +latname triclinic +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/828_NO_LT_triclinic/KPT b/tests/integrate/828_NO_LT_triclinic/KPT new file mode 100644 index 00000000000..f5f7f4ec34c --- /dev/null +++ b/tests/integrate/828_NO_LT_triclinic/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/828_NO_LT_triclinic/STRU b/tests/integrate/828_NO_LT_triclinic/STRU new file mode 100644 index 00000000000..912a78984f3 --- /dev/null +++ b/tests/integrate/828_NO_LT_triclinic/STRU @@ -0,0 +1,22 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +1.5 2.0 0.3 0.2 0.1 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/828_NO_LT_triclinic/jd b/tests/integrate/828_NO_LT_triclinic/jd new file mode 100644 index 00000000000..71d2fe06b56 --- /dev/null +++ b/tests/integrate/828_NO_LT_triclinic/jd @@ -0,0 +1 @@ +triclinic for lcao base diff --git a/tests/integrate/828_NO_LT_triclinic/result.ref b/tests/integrate/828_NO_LT_triclinic/result.ref new file mode 100644 index 00000000000..7a3685d6f80 --- /dev/null +++ b/tests/integrate/828_NO_LT_triclinic/result.ref @@ -0,0 +1,5 @@ +etotref -31.6978574713854933 +etotperatomref -15.8489287357 +totalforceref 4.597302 +totalstressref 6.250979 +totaltimeref +1.65 diff --git a/tests/integrate/829_NO_GO_LT_sc/INPUT b/tests/integrate/829_NO_GO_LT_sc/INPUT new file mode 100644 index 00000000000..00f4a9251e0 --- /dev/null +++ b/tests/integrate/829_NO_GO_LT_sc/INPUT @@ -0,0 +1,20 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +gamma_only 1 +calculation scf +latname sc +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/829_NO_GO_LT_sc/KPT b/tests/integrate/829_NO_GO_LT_sc/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/829_NO_GO_LT_sc/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/829_NO_GO_LT_sc/STRU b/tests/integrate/829_NO_GO_LT_sc/STRU new file mode 100644 index 00000000000..30af97b4b42 --- /dev/null +++ b/tests/integrate/829_NO_GO_LT_sc/STRU @@ -0,0 +1,19 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/829_NO_GO_LT_sc/jd b/tests/integrate/829_NO_GO_LT_sc/jd new file mode 100644 index 00000000000..18f528ddeaa --- /dev/null +++ b/tests/integrate/829_NO_GO_LT_sc/jd @@ -0,0 +1 @@ +sc (simple cubic) for lcao base diff --git a/tests/integrate/829_NO_GO_LT_sc/result.ref b/tests/integrate/829_NO_GO_LT_sc/result.ref new file mode 100644 index 00000000000..5dca006cdc4 --- /dev/null +++ b/tests/integrate/829_NO_GO_LT_sc/result.ref @@ -0,0 +1,5 @@ +etotref -31.7426355141714609 +etotperatomref -15.8713177571 +totalforceref 4.798248 +totalstressref 19.542307 +totaltimeref +0.84 diff --git a/tests/integrate/830_NO_GO_LT_fcc/INPUT b/tests/integrate/830_NO_GO_LT_fcc/INPUT new file mode 100644 index 00000000000..f1fb96585da --- /dev/null +++ b/tests/integrate/830_NO_GO_LT_fcc/INPUT @@ -0,0 +1,20 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +gamma_only 1 +calculation scf +latname fcc +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/830_NO_GO_LT_fcc/KPT b/tests/integrate/830_NO_GO_LT_fcc/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/830_NO_GO_LT_fcc/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/830_NO_GO_LT_fcc/STRU b/tests/integrate/830_NO_GO_LT_fcc/STRU new file mode 100644 index 00000000000..20e665b2ac2 --- /dev/null +++ b/tests/integrate/830_NO_GO_LT_fcc/STRU @@ -0,0 +1,19 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/830_NO_GO_LT_fcc/jd b/tests/integrate/830_NO_GO_LT_fcc/jd new file mode 100644 index 00000000000..f6da2916904 --- /dev/null +++ b/tests/integrate/830_NO_GO_LT_fcc/jd @@ -0,0 +1 @@ +fcc (face centered cubic) for lcao base diff --git a/tests/integrate/830_NO_GO_LT_fcc/result.ref b/tests/integrate/830_NO_GO_LT_fcc/result.ref new file mode 100644 index 00000000000..a2492c0bb1f --- /dev/null +++ b/tests/integrate/830_NO_GO_LT_fcc/result.ref @@ -0,0 +1,5 @@ +etotref -32.8385728167959954 +etotperatomref -16.4192864084 +totalforceref 8.363264 +totalstressref 224.774177 +totaltimeref +1.22 diff --git a/tests/integrate/831_NO_GO_LT_bcc/INPUT b/tests/integrate/831_NO_GO_LT_bcc/INPUT new file mode 100644 index 00000000000..90ed182b7e1 --- /dev/null +++ b/tests/integrate/831_NO_GO_LT_bcc/INPUT @@ -0,0 +1,20 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +gamma_only 1 +calculation scf +latname bcc +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/831_NO_GO_LT_bcc/KPT b/tests/integrate/831_NO_GO_LT_bcc/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/831_NO_GO_LT_bcc/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/831_NO_GO_LT_bcc/STRU b/tests/integrate/831_NO_GO_LT_bcc/STRU new file mode 100644 index 00000000000..20e665b2ac2 --- /dev/null +++ b/tests/integrate/831_NO_GO_LT_bcc/STRU @@ -0,0 +1,19 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/831_NO_GO_LT_bcc/jd b/tests/integrate/831_NO_GO_LT_bcc/jd new file mode 100644 index 00000000000..8ce2db412f2 --- /dev/null +++ b/tests/integrate/831_NO_GO_LT_bcc/jd @@ -0,0 +1 @@ +bcc (body centered cubic) for lcao base diff --git a/tests/integrate/831_NO_GO_LT_bcc/result.ref b/tests/integrate/831_NO_GO_LT_bcc/result.ref new file mode 100644 index 00000000000..afaaf75d41f --- /dev/null +++ b/tests/integrate/831_NO_GO_LT_bcc/result.ref @@ -0,0 +1,5 @@ +etotref -31.9214415865240539 +etotperatomref -15.9607207933 +totalforceref 5.718350 +totalstressref 58.472104 +totaltimeref +1.55 diff --git a/tests/integrate/832_NO_GO_LT_hexagonal/INPUT b/tests/integrate/832_NO_GO_LT_hexagonal/INPUT new file mode 100644 index 00000000000..6ffad373a36 --- /dev/null +++ b/tests/integrate/832_NO_GO_LT_hexagonal/INPUT @@ -0,0 +1,20 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +gamma_only 1 +calculation scf +latname hexagonal +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/832_NO_GO_LT_hexagonal/KPT b/tests/integrate/832_NO_GO_LT_hexagonal/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/832_NO_GO_LT_hexagonal/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/832_NO_GO_LT_hexagonal/STRU b/tests/integrate/832_NO_GO_LT_hexagonal/STRU new file mode 100644 index 00000000000..061fd568ff0 --- /dev/null +++ b/tests/integrate/832_NO_GO_LT_hexagonal/STRU @@ -0,0 +1,22 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +2.0 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/832_NO_GO_LT_hexagonal/jd b/tests/integrate/832_NO_GO_LT_hexagonal/jd new file mode 100644 index 00000000000..16bc9371298 --- /dev/null +++ b/tests/integrate/832_NO_GO_LT_hexagonal/jd @@ -0,0 +1 @@ +hexagonal for lcao base diff --git a/tests/integrate/832_NO_GO_LT_hexagonal/result.ref b/tests/integrate/832_NO_GO_LT_hexagonal/result.ref new file mode 100644 index 00000000000..7e277997e3f --- /dev/null +++ b/tests/integrate/832_NO_GO_LT_hexagonal/result.ref @@ -0,0 +1,5 @@ +etotref -31.7375974883562790 +etotperatomref -15.8687987442 +totalforceref 4.764698 +totalstressref 12.623524 +totaltimeref +1.04 diff --git a/tests/integrate/833_NO_GO_LT_trigonal/INPUT b/tests/integrate/833_NO_GO_LT_trigonal/INPUT new file mode 100644 index 00000000000..63dd4a0cc81 --- /dev/null +++ b/tests/integrate/833_NO_GO_LT_trigonal/INPUT @@ -0,0 +1,20 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +gamma_only 1 +calculation scf +latname trigonal +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/833_NO_GO_LT_trigonal/KPT b/tests/integrate/833_NO_GO_LT_trigonal/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/833_NO_GO_LT_trigonal/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/833_NO_GO_LT_trigonal/STRU b/tests/integrate/833_NO_GO_LT_trigonal/STRU new file mode 100644 index 00000000000..d4c88c40471 --- /dev/null +++ b/tests/integrate/833_NO_GO_LT_trigonal/STRU @@ -0,0 +1,22 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +0.5 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/833_NO_GO_LT_trigonal/jd b/tests/integrate/833_NO_GO_LT_trigonal/jd new file mode 100644 index 00000000000..91867ba30fe --- /dev/null +++ b/tests/integrate/833_NO_GO_LT_trigonal/jd @@ -0,0 +1 @@ +trigonal for lcao base diff --git a/tests/integrate/833_NO_GO_LT_trigonal/result.ref b/tests/integrate/833_NO_GO_LT_trigonal/result.ref new file mode 100644 index 00000000000..1bf2fe2c03e --- /dev/null +++ b/tests/integrate/833_NO_GO_LT_trigonal/result.ref @@ -0,0 +1,5 @@ +etotref -31.7870421684308901 +etotperatomref -15.8935210842 +totalforceref 5.086940 +totalstressref 30.929588 +totaltimeref +0.94 diff --git a/tests/integrate/834_NO_GO_LT_st/INPUT b/tests/integrate/834_NO_GO_LT_st/INPUT new file mode 100644 index 00000000000..38e4fa091c9 --- /dev/null +++ b/tests/integrate/834_NO_GO_LT_st/INPUT @@ -0,0 +1,20 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +gamma_only 1 +calculation scf +latname st +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/834_NO_GO_LT_st/KPT b/tests/integrate/834_NO_GO_LT_st/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/834_NO_GO_LT_st/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/834_NO_GO_LT_st/STRU b/tests/integrate/834_NO_GO_LT_st/STRU new file mode 100644 index 00000000000..061fd568ff0 --- /dev/null +++ b/tests/integrate/834_NO_GO_LT_st/STRU @@ -0,0 +1,22 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +2.0 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/834_NO_GO_LT_st/jd b/tests/integrate/834_NO_GO_LT_st/jd new file mode 100644 index 00000000000..ddd13205ba7 --- /dev/null +++ b/tests/integrate/834_NO_GO_LT_st/jd @@ -0,0 +1 @@ +st (simple tetragonal) for lcao base diff --git a/tests/integrate/834_NO_GO_LT_st/result.ref b/tests/integrate/834_NO_GO_LT_st/result.ref new file mode 100644 index 00000000000..696bff3395e --- /dev/null +++ b/tests/integrate/834_NO_GO_LT_st/result.ref @@ -0,0 +1,5 @@ +etotref -31.7243216038652918 +etotperatomref -15.8621608019 +totalforceref 4.707980 +totalstressref 10.192678 +totaltimeref +1.02 diff --git a/tests/integrate/835_NO_GO_LT_bct/INPUT b/tests/integrate/835_NO_GO_LT_bct/INPUT new file mode 100644 index 00000000000..5e1feaae00f --- /dev/null +++ b/tests/integrate/835_NO_GO_LT_bct/INPUT @@ -0,0 +1,20 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +gamma_only 1 +calculation scf +latname bct +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/835_NO_GO_LT_bct/KPT b/tests/integrate/835_NO_GO_LT_bct/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/835_NO_GO_LT_bct/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/835_NO_GO_LT_bct/STRU b/tests/integrate/835_NO_GO_LT_bct/STRU new file mode 100644 index 00000000000..061fd568ff0 --- /dev/null +++ b/tests/integrate/835_NO_GO_LT_bct/STRU @@ -0,0 +1,22 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +2.0 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/835_NO_GO_LT_bct/jd b/tests/integrate/835_NO_GO_LT_bct/jd new file mode 100644 index 00000000000..c56e97593e9 --- /dev/null +++ b/tests/integrate/835_NO_GO_LT_bct/jd @@ -0,0 +1 @@ +bct (body centered cubic) for lcao base diff --git a/tests/integrate/835_NO_GO_LT_bct/result.ref b/tests/integrate/835_NO_GO_LT_bct/result.ref new file mode 100644 index 00000000000..db7cc9e887a --- /dev/null +++ b/tests/integrate/835_NO_GO_LT_bct/result.ref @@ -0,0 +1,5 @@ +etotref -31.7329701808600539 +etotperatomref -15.8664850904 +totalforceref 4.739560 +totalstressref 20.554906 +totaltimeref +1.27 diff --git a/tests/integrate/836_NO_GO_LT_so/INPUT b/tests/integrate/836_NO_GO_LT_so/INPUT new file mode 100644 index 00000000000..b8cfbafea00 --- /dev/null +++ b/tests/integrate/836_NO_GO_LT_so/INPUT @@ -0,0 +1,20 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +gamma_only 1 +calculation scf +latname so +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/836_NO_GO_LT_so/KPT b/tests/integrate/836_NO_GO_LT_so/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/836_NO_GO_LT_so/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/836_NO_GO_LT_so/STRU b/tests/integrate/836_NO_GO_LT_so/STRU new file mode 100644 index 00000000000..09921b1554e --- /dev/null +++ b/tests/integrate/836_NO_GO_LT_so/STRU @@ -0,0 +1,22 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +1.5 2.0 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/836_NO_GO_LT_so/jd b/tests/integrate/836_NO_GO_LT_so/jd new file mode 100644 index 00000000000..82651fd4785 --- /dev/null +++ b/tests/integrate/836_NO_GO_LT_so/jd @@ -0,0 +1 @@ +so (simple orthorhombic) for lcao base diff --git a/tests/integrate/836_NO_GO_LT_so/result.ref b/tests/integrate/836_NO_GO_LT_so/result.ref new file mode 100644 index 00000000000..648576043f3 --- /dev/null +++ b/tests/integrate/836_NO_GO_LT_so/result.ref @@ -0,0 +1,5 @@ +etotref -31.7110787373379850 +etotperatomref -15.8555393687 +totalforceref 4.652448 +totalstressref 6.313733 +totaltimeref +1.26 diff --git a/tests/integrate/837_NO_GO_LT_baco/INPUT b/tests/integrate/837_NO_GO_LT_baco/INPUT new file mode 100644 index 00000000000..8a6c3cdad45 --- /dev/null +++ b/tests/integrate/837_NO_GO_LT_baco/INPUT @@ -0,0 +1,20 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +gamma_only 1 +calculation scf +latname baco +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/837_NO_GO_LT_baco/KPT b/tests/integrate/837_NO_GO_LT_baco/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/837_NO_GO_LT_baco/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/837_NO_GO_LT_baco/STRU b/tests/integrate/837_NO_GO_LT_baco/STRU new file mode 100644 index 00000000000..3434e0b0415 --- /dev/null +++ b/tests/integrate/837_NO_GO_LT_baco/STRU @@ -0,0 +1,22 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +1.5 2.0 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/837_NO_GO_LT_baco/jd b/tests/integrate/837_NO_GO_LT_baco/jd new file mode 100644 index 00000000000..6caec21f6d6 --- /dev/null +++ b/tests/integrate/837_NO_GO_LT_baco/jd @@ -0,0 +1 @@ +baco (base centered orthorhombic) for lcao base diff --git a/tests/integrate/837_NO_GO_LT_baco/result.ref b/tests/integrate/837_NO_GO_LT_baco/result.ref new file mode 100644 index 00000000000..55ff8e44f12 --- /dev/null +++ b/tests/integrate/837_NO_GO_LT_baco/result.ref @@ -0,0 +1,5 @@ +etotref -31.7664974595636096 +etotperatomref -15.8832487298 +totalforceref 4.895260 +totalstressref 19.047258 +totaltimeref +1.05 diff --git a/tests/integrate/838_NO_GO_LT_fco/INPUT b/tests/integrate/838_NO_GO_LT_fco/INPUT new file mode 100644 index 00000000000..5a1b12eb98b --- /dev/null +++ b/tests/integrate/838_NO_GO_LT_fco/INPUT @@ -0,0 +1,20 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +gamma_only 1 +calculation scf +latname fco +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/838_NO_GO_LT_fco/KPT b/tests/integrate/838_NO_GO_LT_fco/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/838_NO_GO_LT_fco/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/838_NO_GO_LT_fco/STRU b/tests/integrate/838_NO_GO_LT_fco/STRU new file mode 100644 index 00000000000..3434e0b0415 --- /dev/null +++ b/tests/integrate/838_NO_GO_LT_fco/STRU @@ -0,0 +1,22 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +1.5 2.0 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/838_NO_GO_LT_fco/jd b/tests/integrate/838_NO_GO_LT_fco/jd new file mode 100644 index 00000000000..352b444125f --- /dev/null +++ b/tests/integrate/838_NO_GO_LT_fco/jd @@ -0,0 +1 @@ +fco (face centered orthorhombic) for lcao base diff --git a/tests/integrate/838_NO_GO_LT_fco/result.ref b/tests/integrate/838_NO_GO_LT_fco/result.ref new file mode 100644 index 00000000000..6a80e887393 --- /dev/null +++ b/tests/integrate/838_NO_GO_LT_fco/result.ref @@ -0,0 +1,5 @@ +etotref -31.7828168516261940 +etotperatomref -15.8914084258 +totalforceref 5.004438 +totalstressref 38.047744 +totaltimeref +1.14 diff --git a/tests/integrate/839_NO_GO_LT_bco/INPUT b/tests/integrate/839_NO_GO_LT_bco/INPUT new file mode 100644 index 00000000000..a0d892b54f9 --- /dev/null +++ b/tests/integrate/839_NO_GO_LT_bco/INPUT @@ -0,0 +1,20 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +gamma_only 1 +calculation scf +latname bco +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/839_NO_GO_LT_bco/KPT b/tests/integrate/839_NO_GO_LT_bco/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/839_NO_GO_LT_bco/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/839_NO_GO_LT_bco/STRU b/tests/integrate/839_NO_GO_LT_bco/STRU new file mode 100644 index 00000000000..3434e0b0415 --- /dev/null +++ b/tests/integrate/839_NO_GO_LT_bco/STRU @@ -0,0 +1,22 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +1.5 2.0 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/839_NO_GO_LT_bco/jd b/tests/integrate/839_NO_GO_LT_bco/jd new file mode 100644 index 00000000000..a73baf0bc1a --- /dev/null +++ b/tests/integrate/839_NO_GO_LT_bco/jd @@ -0,0 +1 @@ +bco (body centered orthorhombic) for lcao base diff --git a/tests/integrate/839_NO_GO_LT_bco/result.ref b/tests/integrate/839_NO_GO_LT_bco/result.ref new file mode 100644 index 00000000000..83c8fdb33cb --- /dev/null +++ b/tests/integrate/839_NO_GO_LT_bco/result.ref @@ -0,0 +1,5 @@ +etotref -31.7110422206770330 +etotperatomref -15.8555211103 +totalforceref 4.653604 +totalstressref 12.631563 +totaltimeref +1.59 diff --git a/tests/integrate/840_NO_GO_LT_sm/INPUT b/tests/integrate/840_NO_GO_LT_sm/INPUT new file mode 100644 index 00000000000..91ac43e2138 --- /dev/null +++ b/tests/integrate/840_NO_GO_LT_sm/INPUT @@ -0,0 +1,20 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +gamma_only 1 +calculation scf +latname sm +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/840_NO_GO_LT_sm/KPT b/tests/integrate/840_NO_GO_LT_sm/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/840_NO_GO_LT_sm/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/840_NO_GO_LT_sm/STRU b/tests/integrate/840_NO_GO_LT_sm/STRU new file mode 100644 index 00000000000..b04f8b949cf --- /dev/null +++ b/tests/integrate/840_NO_GO_LT_sm/STRU @@ -0,0 +1,22 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +1.5 2.0 0.1 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/840_NO_GO_LT_sm/jd b/tests/integrate/840_NO_GO_LT_sm/jd new file mode 100644 index 00000000000..616cf3dfca9 --- /dev/null +++ b/tests/integrate/840_NO_GO_LT_sm/jd @@ -0,0 +1 @@ +sm (simple monoclinic) for lcao base diff --git a/tests/integrate/840_NO_GO_LT_sm/result.ref b/tests/integrate/840_NO_GO_LT_sm/result.ref new file mode 100644 index 00000000000..a339616ed6b --- /dev/null +++ b/tests/integrate/840_NO_GO_LT_sm/result.ref @@ -0,0 +1,5 @@ +etotref -31.7111052800755431 +etotperatomref -15.8555526400 +totalforceref 4.652426 +totalstressref 6.343160 +totaltimeref +1.48 diff --git a/tests/integrate/841_NO_GO_LT_bacm/INPUT b/tests/integrate/841_NO_GO_LT_bacm/INPUT new file mode 100644 index 00000000000..71da54f8bff --- /dev/null +++ b/tests/integrate/841_NO_GO_LT_bacm/INPUT @@ -0,0 +1,20 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +gamma_only 1 +calculation scf +latname bacm +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/841_NO_GO_LT_bacm/KPT b/tests/integrate/841_NO_GO_LT_bacm/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/841_NO_GO_LT_bacm/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/841_NO_GO_LT_bacm/STRU b/tests/integrate/841_NO_GO_LT_bacm/STRU new file mode 100644 index 00000000000..b04f8b949cf --- /dev/null +++ b/tests/integrate/841_NO_GO_LT_bacm/STRU @@ -0,0 +1,22 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +1.5 2.0 0.1 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/841_NO_GO_LT_bacm/jd b/tests/integrate/841_NO_GO_LT_bacm/jd new file mode 100644 index 00000000000..6a2d31074b4 --- /dev/null +++ b/tests/integrate/841_NO_GO_LT_bacm/jd @@ -0,0 +1 @@ +bacm (base centered monoclinic) for lcao base diff --git a/tests/integrate/841_NO_GO_LT_bacm/result.ref b/tests/integrate/841_NO_GO_LT_bacm/result.ref new file mode 100644 index 00000000000..7e22ff1d212 --- /dev/null +++ b/tests/integrate/841_NO_GO_LT_bacm/result.ref @@ -0,0 +1,5 @@ +etotref -31.7242379677732913 +etotperatomref -15.8621189839 +totalforceref 4.722658 +totalstressref 12.767337 +totaltimeref +1.23 diff --git a/tests/integrate/842_NO_GO_LT_triclinic/INPUT b/tests/integrate/842_NO_GO_LT_triclinic/INPUT new file mode 100644 index 00000000000..596422c1115 --- /dev/null +++ b/tests/integrate/842_NO_GO_LT_triclinic/INPUT @@ -0,0 +1,20 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +ntype 1 +nbands 4 +atom_file STRU +kpoint_file KPT +pseudo_dir ../tools/PP_ORB/ +orbital_dir ../tools/PP_ORB/ +gamma_only 1 +calculation scf +latname triclinic +#Parameters (PW) +ecutwfc 25.0 # Rydberg +#Parameters (electronic) +basis_type lcao +dr2 1e-10 + +force 1 +stress 1 diff --git a/tests/integrate/842_NO_GO_LT_triclinic/KPT b/tests/integrate/842_NO_GO_LT_triclinic/KPT new file mode 100644 index 00000000000..c289c0158aa --- /dev/null +++ b/tests/integrate/842_NO_GO_LT_triclinic/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/integrate/842_NO_GO_LT_triclinic/STRU b/tests/integrate/842_NO_GO_LT_triclinic/STRU new file mode 100644 index 00000000000..912a78984f3 --- /dev/null +++ b/tests/integrate/842_NO_GO_LT_triclinic/STRU @@ -0,0 +1,22 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +H 1.0008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb + +LATTICE_CONSTANT +10.0 #Lattice constant + +LATTICE_PARAMETERS +1.5 2.0 0.3 0.2 0.1 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +H #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z +0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z diff --git a/tests/integrate/842_NO_GO_LT_triclinic/jd b/tests/integrate/842_NO_GO_LT_triclinic/jd new file mode 100644 index 00000000000..71d2fe06b56 --- /dev/null +++ b/tests/integrate/842_NO_GO_LT_triclinic/jd @@ -0,0 +1 @@ +triclinic for lcao base diff --git a/tests/integrate/842_NO_GO_LT_triclinic/result.ref b/tests/integrate/842_NO_GO_LT_triclinic/result.ref new file mode 100644 index 00000000000..c07479d36ed --- /dev/null +++ b/tests/integrate/842_NO_GO_LT_triclinic/result.ref @@ -0,0 +1,5 @@ +etotref -31.7110287102751158 +etotperatomref -15.8555143551 +totalforceref 4.652756 +totalstressref 6.764644 +totaltimeref +1.59 diff --git a/tests/integrate/CASES b/tests/integrate/CASES index b7e4344530e..d73b33900bb 100644 --- a/tests/integrate/CASES +++ b/tests/integrate/CASES @@ -8,7 +8,9 @@ 103_PW_15_CS_CF 103_PW_15_CS_CF_bspline 103_PW_CF_CS_S1_smallg +103_PW_15_CF_CS_S1_smallg 103_PW_CF_CS_S2_smallg +103_PW_15_CF_CS_S2_smallg 103_PW_OU_CS_CF 104_PW_AF_magnetic 104_PW_FM_magnetic @@ -37,39 +39,72 @@ 111_PW_S2_elec_minus 114_PW_BD_15 120_PW_KP_MD_FIRE -120_PW_KP_MD_NVErestart -120_PW_KP_MD_NVTrestart +120_PW_KP_MD_NVE +120_PW_KP_MD_NVT 127_PW_15_PK_AF 133_PW_DJ_PK 135_PW_15_PK 140_PW_15_SO 140_PW_15_SO_average 150_PW_15_CR_VDW3 +170_PW_MD_1O +170_PW_MD_2O +201_NO_15_f_pseudopots +201_NO_15_pseudopots +201_NO_OU_pseudopots +201_NO_upf201_pseudopots 201_NO_KP_15_CF_CS_Si 201_NO_KP_DJ_CF_CS_GaAs 201_NO_KP_DJ_Si 202_NO_KP_HP_hpseps +203_NO_CF_CS_S1_smallg +203_NO_CF_CS_S2_smallg 204_NO_KP_AFM 204_NO_KP_FM +204_NO_KP_NC +204_NO_NC_magnetic +205_NO_FD_smearing +205_NO_FX_smearing +205_NO_GA_smearing +205_NO_M2_smearing +205_NO_MV_smearing +206_NO_PK_chargemixing +206_NO_PL_chargemixing +206_NO_PU_chargemixing 207_NO_KP_OB 207_NO_KP_OD 208_NO_KP_CF_RE +208_NO_KP_RE_MB 208_NO_KP_CS_CR +211_NO_elec_add +211_NO_S2_elec_add +211_NO_elec_minus +211_NO_S2_elec_minus 220_NO_KP_MD_FIRE -220_NO_KP_MD_NVErestart -220_NO_KP_MD_NVTrestart +220_NO_KP_MD_NVE +220_NO_KP_MD_NVT #230_NO_KP_MD_TD 240_NO_KP_15_SO 250_NO_KP_CR_VDW2 250_NO_KP_CR_VDW3 260_NO_15_PK_PU_AF +270_NO_MD_1O +270_NO_MD_2O 301_NO_GO_15_CF_CS 301_NO_GO_DJ_Si #303_NO_GO_HP_15 304_NO_GO_AF 304_NO_GO_FM 307_NO_GO_OH +308_NO_GO_CF_RE +308_NO_GO_RE_MB +308_NO_GO_CS_CR +311_NO_GO_elec_minus +311_NO_GO_S2_elec_minus +320_NO_GO_MD_FIRE +320_NO_GO_MD_NVE +320_NO_GO_MD_NVT 345_NO_GO_BS 401_NP_KP_sp @@ -78,3 +113,45 @@ 601_NO_TDDFT_N2_occ #701_LJ_Ar +801_PW_LT_sc +802_PW_LT_fcc +803_PW_LT_bcc +804_PW_LT_hexagonal +805_PW_LT_trigonal +806_PW_LT_st +807_PW_LT_bct +808_PW_LT_so +809_PW_LT_baco +810_PW_LT_fco +811_PW_LT_bco +812_PW_LT_sm +813_PW_LT_bacm +814_PW_LT_triclinic +815_NO_LT_sc +816_NO_LT_fcc +817_NO_LT_bcc +818_NO_LT_hexagonal +819_NO_LT_trigonal +820_NO_LT_st +821_NO_LT_bct +822_NO_LT_so +823_NO_LT_baco +824_NO_LT_fco +825_NO_LT_bco +826_NO_LT_sm +827_NO_LT_bacm +828_NO_LT_triclinic +829_NO_GO_LT_sc +830_NO_GO_LT_fcc +831_NO_GO_LT_bcc +832_NO_GO_LT_hexagonal +833_NO_GO_LT_trigonal +834_NO_GO_LT_st +835_NO_GO_LT_bct +836_NO_GO_LT_so +837_NO_GO_LT_baco +838_NO_GO_LT_fco +839_NO_GO_LT_bco +840_NO_GO_LT_sm +841_NO_GO_LT_bacm +842_NO_GO_LT_triclinic diff --git a/tests/integrate/README.md b/tests/integrate/README.md index b17a6ab553b..cc99194892d 100644 --- a/tests/integrate/README.md +++ b/tests/integrate/README.md @@ -61,6 +61,7 @@ NOTES: ------------------------------------------------------------- 200-300 LCAO basic properties +300-400 LCAO basic Gamma Only properties _PW plain wave bases _NO numerical atoms orbitals bases @@ -127,3 +128,6 @@ _VD VDW (both d2 or d3) _MG move ions method: cg _MF move ions method: FIRE _MB move ions method: bfgs + +_1O first-order charge extrapolation +_2O second-order charge extrapolation diff --git a/tests/integrate/tools/PP_ORB/Al_gga_8au_100Ry_4s4p1d.orb b/tests/integrate/tools/PP_ORB/Al_gga_8au_100Ry_4s4p1d.orb new file mode 100644 index 00000000000..dcb88f9921c --- /dev/null +++ b/tests/integrate/tools/PP_ORB/Al_gga_8au_100Ry_4s4p1d.orb @@ -0,0 +1,1840 @@ +--------------------------------------------------------------------------- +Element Al +Energy Cutoff(Ry) 100 +Radius Cutoff(a.u.) 8 +Lmax 2 +Number of Sorbital--> 4 +Number of Porbital--> 4 +Number of Dorbital--> 1 +--------------------------------------------------------------------------- +SUMMARY END + +Mesh 801 +dr 0.01 + 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a/tests/integrate/tools/catch_properties.sh +++ b/tests/integrate/tools/catch_properties.sh @@ -57,9 +57,10 @@ fi #echo "hasforce:"$has_force if ! test -z "$has_force" && [ $has_force -eq 1 ]; then nn3=`echo "$natom + 4" |bc` - nn1=`echo "$natom + 1" |bc` - nn5=`echo "$natom + 6" |bc` - grep -A$nn3 "TOTAL-FORCE" $running_path|sed '1,5d'|sed ''$nn1','$nn5'd'|awk '{printf $2"\t"$3"\t"$4"\n"}' > force.txt + #nn1=`echo "$natom + 1" |bc` + #nn5=`echo "$natom + 6" |bc` + #grep -A$nn3 "TOTAL-FORCE" $running_path|sed '1,5d'|sed ''$nn1','$nn5'd'|awk '{printf $2"\t"$3"\t"$4"\n"}' > force.txt + grep -A$nn3 "TOTAL-FORCE" $running_path |awk 'NF==4{print $2,$3,$4}' | tail -$natom > force.txt #check the last step result total_force=`sum_file force.txt` rm force.txt echo "totalforceref $total_force" >>$1 @@ -68,7 +69,8 @@ fi #echo $total_force #echo "has_stress:"$has_stress if ! test -z "$has_stress" && [ $has_stress -eq 1 ]; then - grep -A6 "TOTAL-STRESS" $running_path|sed '1,4d'|sed '4,8d' >stress.txt + #grep -A6 "TOTAL-STRESS" $running_path|sed '1,4d'|sed '4,8d' >stress.txt + grep -A6 "TOTAL-STRESS" $running_path| awk 'NF==3' | tail -3> stress.txt total_stress=`sum_file stress.txt` rm stress.txt echo "totalstressref $total_stress" >>$1 diff --git a/tests/module_cell/src/cell_unittest.cpp b/tests/module_cell/src/cell_unittest.cpp index ca132b44836..666708edd08 100644 --- a/tests/module_cell/src/cell_unittest.cpp +++ b/tests/module_cell/src/cell_unittest.cpp @@ -45,7 +45,6 @@ void test_cell::setup_cell() ORB, #endif "./", - out, "STRU", ofs_running); diff --git a/tools/SIAB/SimulatedAnnealing/example_N/DIS.txt b/tools/SIAB/DIS.txt similarity index 100% rename from tools/SIAB/SimulatedAnnealing/example_N/DIS.txt rename to tools/SIAB/DIS.txt diff --git a/tools/SIAB/Generate_Orbital_AllInOne.sh b/tools/SIAB/Generate_Orbital_AllInOne.sh index dbf2bb84fa4..8ae6a92c6f5 100755 --- a/tools/SIAB/Generate_Orbital_AllInOne.sh +++ b/tools/SIAB/Generate_Orbital_AllInOne.sh @@ -1,11 +1,12 @@ #!/bin/bash # author mohan # edit by Pengfei Li 2013-6-4 -# edit by WenShuai Zhang (2016-11-30) with changelog: -# 1. fix bugs when read "ORBITAL_INPUT" for lines begin with "#" or " ". +# maintained by WenShuai Zhang (since 2016-11-30) with changelog: +# 1. fix bugs when reading "ORBITAL_INPUT" for lines begin with "#" or " ". # 2. add support for generating orbital with multi different types of structures together, # such as dimer STRU & tetramer STRU and so on. -# +# 3. add support for opt_orb_pytorch_dpsi generator + args=$@ if [ "$args" == "--help" -o "$args" == "-h" ] ; then echo " Usage: ./ThisScript.sh " @@ -36,6 +37,17 @@ echo " * Start to Generate Orbital for LCAO * " echo " * * " echo " ********************************************************* " +function completelyNewCalc(){ + echo " " + echo " Completely New SIA Calculation ... " + mkdir -p Old + if ( test -f "ORBITAL_RESULTS.txt" ); then + echo " Move Old Orbital files: ORBITAL_RESULTS.txt to Old/" + mv "ORBITAL_RESULTS.txt" Old/ + echo " Move Old INPUT files: INPUT to Old/" + mv "INPUT" Old/ + fi +} time_start=`date +%s` #----------------------------------------------------------------- @@ -63,8 +75,8 @@ if [ -z "$EXE_mpi" ]; then else cpu_num=`cat $hostfpath |wc -l` fi - echo " cpu_num=$cpu_num" - echo " hostfpath=$hostfpath" + echo " cpu_num = $cpu_num" + echo " hostfpath = $hostfpath" EXE_mpi="mpirun -np $cpu_num -hostfile ../$hostfpath " fi echo " EXE_mpi = $EXE_mpi " @@ -88,7 +100,8 @@ echo " EXE_pw = $EXE_pw " # (0.1.2)get SIA EXE_orbital=`grep -E "^\s*EXE_orbital" $InputFile | awk -F "EXE_orbital" '{print $0}' | awk '{print $2}'` -echo " EXE_orbital = $EXE_orbital " +chmod +x "$EXE_orbital" + # (0.1.3)get the targets element and id targets=`grep -E "^\s*targets" $InputFile | awk -F "targets" '{print $0}' | awk '{print $2}'` @@ -129,7 +142,7 @@ echo " Pseudo = $pseudofile" # (0.1.15) get the smearing degauss=`grep -E "^\s*sigma " $InputFile | awk -F "sigma " '{print $0}' | awk '{print $2}'` -echo " sigma = $degauss" +echo " sigma = $degauss" # @@ -155,29 +168,45 @@ maxL=`grep -E "^\s*maxL" $InputFile | awk -F "maxL" '{print $0}' | awk '{print $ # (0.x.x) check info (include Level) for each STRU nSTRU=`grep -E "^\s*BLSTRU" $InputFile | wc -l` +#nSTRU=`grep -o "^\s*ListSTRU\s*[^#]*" W/ORBITAL_INPUT_DZP |wc -w |awk '{print $1-1}'` +if [[ "$nSTRU" == "0" ]] ; then + nSTRU=`grep -E "^\s*Dis" $InputFile | wc -l` + if [ "$nSTRU" != "1" ]; then + echo "error: input file has more than one line for Dis argument, please use the BLSTRU* " + fi +fi echo " nSTRU = $nSTRU" # -LevelEnd[0]=0 +LevelBegin[0]=0 +EndLevel[0]=0 SkipSTRU[0]=0 +RestartSTRU[0]=0 ListSTRU[0]=" " for((iSTRU=1;iSTRU<=$nSTRU;iSTRU++)) do ListSTRU[iSTRU]=`grep -E "^\s*ListSTRU " $InputFile |awk -F "ListSTRU" '{print $0}' \\ |awk -v iSTRU=$iSTRU '{print $(iSTRU+1) }'` + ListSTRU[iSTRU]=${ListSTRU[iSTRU]:-dimer} echo " STRU[$iSTRU] = ${ListSTRU[iSTRU]}" - info[iSTRU]=`grep -E "^\s*BLSTRU$iSTRU" $InputFile | awk -F "BLSTRU$iSTRU" '{print $2}'` - BL_number[iSTRU]=`echo "${info[iSTRU]}" | awk '// {print NF}'` - + BLSTRU[iSTRU]=`grep -E "^\s*BLSTRU$iSTRU" $InputFile | awk -F "BLSTRU$iSTRU" '{print $2}'` + if [[ -z "${BLSTRU[iSTRU]}" ]] && [[ "$iSTRU=1" ]] ; then + BLSTRU[iSTRU]=`grep -E "^\s*Dis" $InputFile | awk -F "Dis" '{print $2}'` + fi + BL_number[iSTRU]=`echo "${BLSTRU[iSTRU]}" | awk '// {print NF}'` # (0.1.11) calculate the number of different dimers or trimers. - #info=`grep "Dis1" $InputFile | awk -F "Dis1" '{print $2}'` - #BL_number=`echo "$info" | awk '// {print NF}'` - echo " BL_number[$iSTRU] = ${BL_number[iSTRU]}, info[$iSTRU] =" ${info[iSTRU]} + #BLSTRU=`grep "Dis1" $InputFile | awk -F "Dis1" '{print $2}'` + #BL_number=`echo "$BLSTRU" | awk '// {print NF}'` + echo " BL_number[$iSTRU] = ${BL_number[iSTRU]}" + echo " BLSTRU[$iSTRU] =" ${BLSTRU[iSTRU]} " :Bond Length for each STRU" - LevelEnd[iSTRU]=`grep -E "^\s*Level" $InputFile |awk -F "Level" '{print $0}' \\ + EndLevel[iSTRU]=`grep -E "^\s*Level" $InputFile |awk -F "Level" '{print $0}' \\ |awk -v iSTRU=$iSTRU '{print $(iSTRU+1) }'` - echo " LevelEnd[$iSTRU] = ${LevelEnd[iSTRU]}" + echo " EndLevel[$iSTRU] = ${EndLevel[iSTRU]}" + BeginLevel[iSTRU]=`grep -E "^\s*BeginLevel" $InputFile |awk -F "BeginLevel" '{print $0}' \\ + |awk -v iSTRU=$iSTRU '{print $(iSTRU+1) }'` + echo " BeginLevel[$iSTRU] = ${BeginLevel[iSTRU]:-auto/default}" # (0.1.4)get the nbands nbands[iSTRU]=`grep -E "^\s*nbands" $InputFile | awk -F "nbands" '{print $0}' \\ @@ -189,19 +218,29 @@ do |awk -v iSTRU=$iSTRU '{print $(iSTRU+1) }'` echo " ref_bands[$iSTRU] = ${ref_bands[iSTRU]}" + RestartSTRU[iSTRU]=`grep -E "^\s*RestartSTRU" $InputFile \\ + | awk -F "$RestartSTRU" '{print $0}' \\ + | awk -v iSTRU=$iSTRU '{print $(iSTRU+1) }'` + echo " RestartSTRU[$iSTRU] = ${RestartSTRU[iSTRU]:-auto/default}" + #if [ ! -n "${RestartSTRU[iSTRU]}" ]; then + # RestartSTRU[iSTRU]=0 + # echo " set RestartSTRU[$iSTRU]=0 " + #fi + SkipSTRU[iSTRU]=0 if ( test -n "`grep -E "^\s*SkipSTRU" $InputFile`" ); then - SkipSTRU[iSTRU]=`grep -E "^\s*SkipSTRU" $InputFile | awk -F "$SkipSTRU" '{print $0}' \\ - |awk -v iSTRU=$iSTRU '{print $(iSTRU+1) }'` + SkipSTRU[iSTRU]=`grep -E "^\s*SkipSTRU" $InputFile \\ + | awk -F "$SkipSTRU" '{print $0}' \\ + | awk -v iSTRU=$iSTRU '{print $(iSTRU+1) }'` fi echo " SkipSTRU[$iSTRU] = ${SkipSTRU[iSTRU]}" + done # first cicle of iSTRU if [ "$nSTRU" == "1" ]; then SkipSTRU[1]=0 fi - # (0.1.8)get the level #Level=`grep "Level" $InputFile | awk -F "level" '{print $0}' | awk '{print $2}'` #echo "__Level=$Level" @@ -245,7 +284,7 @@ if ( test $Step_S_in != " " ) then Step_S=$Step_S_in else -Step_S=20 #default +Step_S=30 #default fi Step_K_in=`grep -E "^\s*Step_K" $InputFile \\ @@ -254,7 +293,7 @@ if ( test $Step_K_in != " ") then Step_K=$Step_K_in else -Step_K=15 #default +Step_K=20 #default fi Delta_kappa_in=`grep -E "^\s*Delta_kappa" $InputFile \\ @@ -291,7 +330,7 @@ do ### (1.4.1.5) enter the third big cicle: iSTRU - echo " nSTRU = $nSTRU " + echo " nSTRU = $nSTRU " for((iSTRU=1;iSTRU<=$nSTRU;iSTRU++)) do if ( test ${SkipSTRU[iSTRU]} -eq 1 ); then @@ -302,21 +341,173 @@ do + ### (1.4.3) mkdir of rcut + test -d $rcut || mkdir $rcut + # (1.4.3.1) + cd $rcut + + iSTRULeft=`expr $iSTRU \- 1` + if [ "${BeginLevel[iSTRU]}" == "" ] ; then + BeginLevel[$iSTRU]=$((${EndLevel[iSTRULeft]}+1)) + echo -e "\n not found BeginLevel[$iSTRU], use: EndLevel[iSTRULeft]+1" + fi + echo -e "\n BeginLevel[iSTRU]=${BeginLevel[iSTRU]}, EndLevel[iSTRU]=${EndLevel[iSTRU]} " + + + + ### set if restart from previous SIA runs + ### if ( test SkipSTRU[`expr $iSTRU - 1`] -eq 1 ) ; then + #ifRestart=${RestartSTRU[$iSTRU]} + if [ "${RestartSTRU[$iSTRU]}" == "" ] ; then + if [ $iSTRU -gt 1 ] ; then + RestartSTRU[$iSTRU]=1 + else + RestartSTRU[$iSTRU]=0 + fi + fi + + + echo " RestartSTRU[$iSTRU] = ${RestartSTRU[$iSTRU]} " + if [ ${RestartSTRU[$iSTRU]} -eq 0 ] ; then + completelyNewCalc + else + if [ $iSTRU -gt 1 ]; then + + echo " " + echo " Current *.dat/*.txt ... will be considered previous calculation results of STRU${iSTRULeft} " + # + #if [ -f "ORBITAL_RESULTS.txt" ] ; then + # echo " Found file: ORBITAL_RESULTS.txt, continue ... " + #else + # echo " Can't find: ORBITAL_RESULTS.txt, exiting ... " + # exit + #fi + # + # + if [ ! -f "STRU${iSTRULeft}.ORBITAL_RESULTS.txt" ]; then + echo " Move Previous Orbital files and Rename as STRU${iSTRULeft}.*" + # + if ( test -f "ORBITAL_RESULTS.txt" ); then + mv "ORBITAL_RESULTS.txt" "STRU${iSTRULeft}.ORBITAL_RESULTS.txt" + fi + # + if ( test -f "INPUT" ); then + mv "INPUT" "STRU${iSTRULeft}.INPUT" + fi + # + if ( test -f "ORBITAL_${id}U.dat" ); then + mv "ORBITAL_${id}U.dat" "STRU${iSTRULeft}.ORBITAL_${id}U.dat" + fi + # + if ( test -f "ORBITAL_${id}L.dat" ); then + mv "ORBITAL_${id}L.dat" "STRU${iSTRULeft}.ORBITAL_${id}L.dat" + fi + # + if ( test -f "ORBITAL_ECUT.txt" ); then + mv "ORBITAL_ECUT.txt" "STRU${iSTRULeft}.ORBITAL_ECUT.txt" + fi + # + if ( test -f "ORBITAL_KINETIC.txt" ); then + mv "ORBITAL_KINETIC.txt" "STRU${iSTRULeft}.ORBITAL_KINETIC.txt" + fi + # + if ( test -f "ORBITAL_PLOTL.dat" ); then + mv "ORBITAL_PLOTL.dat" "STRU${iSTRULeft}.ORBITAL_PLOTL.dat" + fi + # + if ( test -f "ORBITAL_PLOTU.dat" ); then + mv "ORBITAL_PLOTU.dat" "STRU${iSTRULeft}.ORBITAL_PLOTU.dat" + fi + # + if ( test -f "ORBITAL_PLOTUK.dat" ); then + mv "ORBITAL_PLOTUK.dat" "STRU${iSTRULeft}.ORBITAL_PLOTUK.dat" + fi + # + if ( test -f "running_1.txt" ); then + mv "running_1.txt" "STRU${iSTRULeft}.running_1.txt" + fi + # + fi + # + if [ -f "STRU${iSTRULeft}.ORBITAL_RESULTS.txt" ] ; then + echo " Found file: STRU${iSTRULeft}.ORBITAL_RESULTS.txt, copy as ORBITAL_RESULTS.txt ... " + cp -ap "STRU${iSTRULeft}.ORBITAL_RESULTS.txt" "ORBITAL_RESULTS.txt" + else + echo " Not found file: STRU${iSTRULeft}.ORBITAL_RESULTS.txt, exiting ... " + exit + fi + else + echo " Current *.dat/*.txt ... will be considered previous calc. results of STRU${iSTRU} " + echo " Before SIA Calculation: mv ... & cp ... " + echo " Move: INPUT/*.dat/*.txt to Old/ " + mkdir -p Old + # + if ( test -f "INPUT" ); then + mv "INPUT" "Old/INPUT" + fi + if ( test -f "ORBITAL_${id}U.dat" ); then + mv "ORBITAL_${id}U.dat" "Old/ORBITAL_${id}U.dat" + fi + if ( test -f "ORBITAL_${id}L.dat" ); then + mv "ORBITAL_${id}L.dat" "Old/ORBITAL_${id}L.dat" + fi + if ( test -f "ORBITAL_ECUT.txt" ); then + mv "ORBITAL_ECUT.txt" "Old/ORBITAL_ECUT.txt" + fi + if ( test -f "ORBITAL_KINETIC.txt" ); then + mv "ORBITAL_KINETIC.txt" "Old/ORBITAL_KINETIC.txt" + fi + if ( test -f "ORBITAL_PLOTL.dat" ); then + mv "ORBITAL_PLOTL.dat" "Old/ORBITAL_PLOTL.dat" + fi + if ( test -f "ORBITAL_PLOTU.dat" ); then + mv "ORBITAL_PLOTU.dat" "Old/ORBITAL_PLOTU.dat" + fi + if ( test -f "ORBITAL_PLOTUK.dat" ); then + mv "ORBITAL_PLOTUK.dat" "Old/ORBITAL_PLOTUK.dat" + fi + if ( test -f "running_1.txt" ); then + mv "running_1.txt" "Old/running_1.txt" + fi + # + echo " Copy ORBITAL_RESULTS.txt to Old/ " + if ( test -f "ORBITAL_RESULTS.txt" ); then + cp -avp "ORBITAL_RESULTS.txt" "Old/ORBITAL_RESULTS.txt" + fi + # + echo " Start (SIA) Calculation:" + fi + echo " " + echo " Restart from Previous Result: ORBITAL_RESULTS.txt " + if [ -f "ORBITAL_RESULTS.txt" ] ; then + echo " Found file: ORBITAL_RESULTS.txt " + else + echo " Not found file: ORBITAL_RESULTS.txt, exiting ... " + exit + fi + fi # which:: if [ ${RestartSTRU[$iSTRU]} -eq 0 ] ; then + echo " " + + + + ### (1.4.3.5) exit the rcut dir + cd .. + + + #### (1.4.2) enter the forth big cicle : Bond Length. count=1 while [ $count -le ${BL_number[iSTRU]} ] do # (1.4.2.0) calculate the Bond Length for iSTRU - BL=`echo "${info[iSTRU]}" | awk '{print $'$count'}' ` + BL=`echo "${BLSTRU[iSTRU]}" | awk '{print $'$count'}' ` dis1=$(echo "scale=5;$BL * 0.86603 "|bc) dis2=$(echo "scale=5;$BL * 0.5 "|bc) dis3=$(echo "scale=5;$BL * 0.81649 "|bc) dis4=$(echo "scale=5;$BL * 0.28867 "|bc) echo " |run cicle: BL=$BL" - - if [ "${ListSTRU[iSTRU]}" == "dimer" ]; then na=2 cat > $name.stru << EOF @@ -397,6 +588,7 @@ cat > INPUTw << EOF WANNIER_PARAMETERS rcut 10 out_spillage 2 +spillage_outdir OUT.$element-$rcut-$BL EOF @@ -417,7 +609,6 @@ EOF cat > INPUT << EOF INPUT_PARAMETERS suffix $element-$rcut-$BL -latname $element-$rcut-$BL atom_file $name.stru pseudo_dir $Pseudo_dir kpoint_file KPOINTS @@ -445,30 +636,37 @@ EOF let count++ - - -# (1.4.2.6) -#test -e ../node_openmpi && cp ../node_openmpi . -#------------- -#on Dirac -#------------- -#/opt/openmpi/bin/mpirun -np $cpu_number -machinefile node_openmpi $exe -#------------- -#on Einstein -#------------- -#mpiexec -np $cpu_num -machinefile node_openmpi $EXE_pw -#mpiexec -np $1 -machinefile $EXE_pw - -#echo "skip $EXE_pw" -#exit -#mpiexec -n 12 -machinefile $PBS_NODEFILE $EXE_pw >> Log.txt -#mpirun -np $cpu_num $EXE_pw -#mpirun -hostfile "../$hostfpath" $EXE_pw -#mpirun -np $cpu_num -hostfile "../$hostfpath" $EXE_pw - - -echo " $EXE_mpi $EXE_pw " -$EXE_mpi $EXE_pw + echo " pwd:" + pwd + if [ ${RestartSTRU[$iSTRU]} -eq 2 ]; then # grep -E "^\s*RestartSTRU" ../$InputFile > /dev/null 2>&1 ; then + echo " Skip_Calculation: $EXE_mpi $EXE_pw" + else + # (1.4.2.6) + #test -e ../node_openmpi && cp ../node_openmpi . + #------------- + #on Dirac + #------------- + #/opt/openmpi/bin/mpirun -np $cpu_number -machinefile node_openmpi $exe + #------------- + #on Einstein + #------------- + #mpiexec -np $cpu_num -machinefile node_openmpi $EXE_pw + #mpiexec -np $1 -machinefile $EXE_pw + + #exit + #mpiexec -n 12 -machinefile $PBS_NODEFILE $EXE_pw >> Log.txt + #mpirun -np $cpu_num $EXE_pw + #mpirun -hostfile "../$hostfpath" $EXE_pw + #mpirun -np $cpu_num -hostfile "../$hostfpath" $EXE_pw + + echo " $EXE_mpi $EXE_pw " + $EXE_mpi $EXE_pw + + #mv test.0.dat OUT.$element-$rcut-$BL/orb_matrix.0.dat + #mv test.1.dat OUT.$element-$rcut-$BL/orb_matrix.1.dat + #echo " Skip_Calculation: $EXE_mpi $EXE_pw" + fi + echo "" @@ -477,115 +675,21 @@ $EXE_mpi $EXE_pw - ### (1.4.3) mkdir of rcut - test -d $rcut || mkdir $rcut - # (1.4.3.1) - cd $rcut - - iSTRULeft=`expr $iSTRU \- 1` - echo -e "\n iSTRULeft=$iSTRULeft, LevelEnd[iSTRULeft]=${LevelEnd[iSTRULeft]} " - - ### set if restart from previous SIA runs - ### if ( test SkipSTRU[`expr $iSTRU - 1`] -eq 1 ) ; then - if ( test $iSTRU -gt 1 ) ; then - ifRestart=1 - - echo " " - echo " Restart from Previous SIA Calculation ... " - echo " " - # - #if [ -f "ORBITAL_RESULTS.txt" ] ; then - # echo " Found file: ORBITAL_RESULTS.txt, continue ... " - #else - # echo " Can't find: ORBITAL_RESULTS.txt, exiting ... " - # exit - #fi - # - # - if [ ! -f "STRU${iSTRULeft}.ORBITAL_RESULTS.txt" ]; then - echo " Move Old Orbital files and Rename as STRU${iSTRULeft}.*" - # - if ( test -f "ORBITAL_RESULTS.txt" ); then - mv "ORBITAL_RESULTS.txt" "STRU${iSTRULeft}.ORBITAL_RESULTS.txt" - fi - # - if ( test -f "INPUT" ); then - mv "INPUT" "STRU${iSTRULeft}.INPUT" - fi - # - if ( test -f "ORBITAL_${id}U.dat" ); then - mv "ORBITAL_${id}U.dat" "STRU${iSTRULeft}.ORBITAL_${id}U.dat" - fi - # - if ( test -f "ORBITAL_${id}L.dat" ); then - mv "ORBITAL_${id}L.dat" "STRU${iSTRULeft}.ORBITAL_${id}L.dat" - fi - # - if ( test -f "ORBITAL_ECUT.txt" ); then - mv "ORBITAL_ECUT.txt" "STRU${iSTRULeft}.ORBITAL_ECUT.txt" - fi - # - if ( test -f "ORBITAL_KINETIC.txt" ); then - mv "ORBITAL_KINETIC.txt" "STRU${iSTRULeft}.ORBITAL_KINETIC.txt" - fi - # - if ( test -f "ORBITAL_PLOTL.dat" ); then - mv "ORBITAL_PLOTL.dat" "STRU${iSTRULeft}.ORBITAL_PLOTL.dat" - fi - # - if ( test -f "ORBITAL_PLOTU.dat" ); then - mv "ORBITAL_PLOTU.dat" "STRU${iSTRULeft}.ORBITAL_PLOTU.dat" - fi - # - if ( test -f "ORBITAL_PLOTUK.dat" ); then - mv "ORBITAL_PLOTUK.dat" "STRU${iSTRULeft}.ORBITAL_PLOTUK.dat" - fi - # - if ( test -f "running_1.txt" ); then - mv "running_1.txt" "STRU${iSTRULeft}.running_1.txt" - fi - # - fi - # - if [ -f "STRU${iSTRULeft}.ORBITAL_RESULTS.txt" ] ; then - echo " Found file: STRU${iSTRULeft}.ORBITAL_RESULTS.txt, copy as ORBITAL_RESULTS.txt ... " - cp -ap "STRU${iSTRULeft}.ORBITAL_RESULTS.txt" "ORBITAL_RESULTS.txt" - else - echo " Not found file: STRU${iSTRULeft}.ORBITAL_RESULTS.txt, exiting ... " - exit - fi - # - else - ifRestart=0 - echo " " - echo " Completely New SIA Calculation ... " - fi - echo " ifRestart=$ifRestart" - echo " " - - - - - - + # (1.4.3.1) + cd $rcut - - - - - ###if [ "${EXE_orbital##*.}" != "py" ]; - if [ "${EXE_orbital:0-3:3}" != ".py" ]; - then - echo -e " Using Old Simulated Annealing Method \n" - + ###if [ "${EXE_orbital##*.}" != "py" ]; + if [ "${EXE_orbital:0-3:3}" != ".py" ]; + then + echo -e " Using Simulated Annealing Method \n" ### (1.4.3.2) prepare for the INPUT file cat > INPUT << EOF 1 // if or not calculate the spillage. 1/0 -$ifRestart // restart or not. 1/0 +$(( ${RestartSTRU[$iSTRU]} > 0 )) // restart or not. 1/0 1 // if or not output the file. 1/0 ${BL_number[iSTRU]} // number of structures. EOF @@ -594,9 +698,9 @@ EOF count_files=1 while [ $count_files -le ${BL_number[iSTRU]} ] do - BL=`echo "${info[iSTRU]}" | awk '{print $'$count_files'}' ` + BL=`echo "${BLSTRU[iSTRU]}" | awk '{print $'$count_files'}' ` cat >> INPUT << EOF -../$element-$rcut-$BL.$lat0.dat +../OUT.$element-$rcut-$BL/orb_matrix.0.dat EOF let count_files++ done @@ -644,26 +748,26 @@ $Delta_kappa // Delta kappa 1 // to control the number of bands.(Yes1/No0) 1 // int, the start band index(>0). -${ref_bands[iSTRU]} // int, the ed band index( EOF cat >> INPUT << EOF -${LevelEnd[iSTRU]} // Number of levels. +${EndLevel[$iSTRU]} // Number of levels. label / na / skip / lmax / each L / EOF -for((i=1;i<=${LevelEnd[iSTRU]};i++)) +for((i=1;i<=${EndLevel[iSTRU]};i++)) do -if ( test $i -gt ${LevelEnd[iSTRULeft]} ) -then - leveltype="new " -else - leveltype="skip" -fi + if [ $i -ge ${BeginLevel[iSTRU]} -a $i -le ${EndLevel[iSTRU]} ] + then + leveltype="new " + else + leveltype="skip" + fi #echo "leveltype=$leveltype" cat >> INPUT << EOF $id $na $leveltype ${Llevels[i]} @@ -705,11 +809,243 @@ EOF + + + + + + + + + + + + elif [ "${EXE_orbital:0-12:12}" == "dpsi/main.py" ]; then # begin from if [ "${EXE_orbital:0-3:3}" != ".py" ]; + echo -e " Using PyTorch Gradient Method V2 (include dpsi) \n" + + ### len(dis[info["input"]["element"]]), + ### (1.4.3.2) prepare INPUT file in json for PyTorch program + +cat > INPUT << EOF +{ + "file_list": + { + "origin": + [ +EOF + +count_files=1 +while [ $count_files -lt ${BL_number[iSTRU]} ] +do + BL=`echo "${BLSTRU[iSTRU]}" | awk '{print $'$count_files'}' ` + cat >> INPUT << EOF + "../OUT.$element-$rcut-$BL/orb_matrix.0.dat", +EOF + let count_files++ +done +BL=`echo "${BLSTRU[iSTRU]}" | awk '{print $'$count_files'}' ` +cat >> INPUT << EOF + "../OUT.$element-$rcut-$BL/orb_matrix.0.dat" + ], + "linear": + [ + [ +EOF + +count_files=1 +while [ $count_files -lt ${BL_number[iSTRU]} ] +do + BL=`echo "${BLSTRU[iSTRU]}" | awk '{print $'$count_files'}' ` + cat >> INPUT << EOF + "../OUT.$element-$rcut-$BL/orb_matrix.1.dat", +EOF + let count_files++ +done +BL=`echo "${BLSTRU[iSTRU]}" | awk '{print $'$count_files'}' ` +cat >> INPUT << EOF + "../OUT.$element-$rcut-$BL/orb_matrix.1.dat" + ] + ] +EOF + +cat >> INPUT << EOF + + }, + "info": + { + "Nt_all": [ + "$element" + ], + "Nu": { + "$element": [ +EOF + + +if [ ${RestartSTRU[$iSTRU]} -ge 1 ] ; then + lr_value=0.0001 +else + lr_value=0.01 +fi +echo " iSTRULeft: $iSTRULeft, iSTRU: $iSTRU " +echo " BeginLevel[STRUs]: (${BeginLevel[@]}) " +echo " EndLevel[STRUs]: (${EndLevel[@]}) " +#if [ $ifRestart -eq 0 ] ; then +# C_init_from_file="false" +#elif [ $ifRestart -eq 1 ] ; then +# C_init_from_file="true" +#fi + + +LValueMax=0 +for LValue in {0..4} ; +do + numL[$LValue]=0 +done + +for((i=1;i<=${EndLevel[iSTRU]};i++)) +do + #if [ $i -le ${EndLevel[iSTRULeft]} ]; + #then + # C_init_from_file="true" + # #echo " Level:$i, C_init_from_file = " $C_init_from_file + #fi + + Llevels_i=( ${Llevels[i]} ) + for LValue in {0..4} ; + do + nAdd=${Llevels_i[$LValue+1]} + #echo " nAdd = $nAdd" + if [ "$nAdd" != "" ]; then + numL[$LValue]=$(( ${numL[$LValue]} + $nAdd )) + + if [ $LValueMax -lt $LValue ]; then + LValueMax=$LValue + fi + fi + done +done +echo " numL = ${numL[@]}, LValueMax = $LValueMax " + +for((LValue=0; LValue<${LValueMax}; LValue++)) +do + cat >> INPUT << EOF + ${numL[$LValue]}, +EOF +done + + cat >> INPUT << EOF + ${numL[$LValueMax]} + ] + }, + "Rcut": { + "$element": $rcut + }, + "dr": { + "$element": 0.01 + }, + "Ecut": { + "$element": $ecut + }, + "lr": $lr_value, + "cal_T": true, + "cal_smooth": true + }, + "weight": + { + "stru": [ +EOF + +for((i_BL=1; i_BL<${BL_number[iSTRU]}; i_BL++)) +do + cat >> INPUT << EOF + 1, +EOF +done + cat >> INPUT << EOF + 1 + ], +EOF + + +if [ 2 -ge 1 ] ; then + cat >> INPUT << EOF + "bands_range": [ +EOF +for((i_BL=1; i_BL<${BL_number[iSTRU]}; i_BL++)) +do + cat >> INPUT << EOF + `printf %.0f ${ref_bands[iSTRU]}`, +EOF +done + cat >> INPUT << EOF + `printf %.0f ${ref_bands[iSTRU]}` + ] +EOF +else + cat >> INPUT << EOF + "bands_file": [ + ] +EOF +fi + + + cat >> INPUT << EOF + }, + "C_init_info": + { +EOF +C_init_file="ORBITAL_RESULTS.txt" +if [ ${RestartSTRU[$iSTRU]} -ge 1 ] ; then ## [ "$C_init_from_file" == "true" ]; then + cat >> INPUT << EOF + "init_from_file": true, + "C_init_file" : "$C_init_file", + "opt_C_read" : false +EOF + echo -e " init_from_file : true, \n C_init_file : $C_init_file, \n opt_C_read: false\n" +elif [ ${RestartSTRU[$iSTRU]} -eq 0 ] ; then + cat >> INPUT << EOF + "init_from_file": false +EOF + echo -e " init_from_file : false \n " else - echo -e " Using New PyTorch Gradient Method \n" + exit +fi + + cat >> INPUT << EOF + }, + "V_info": + { + "same_band": true, + "init_from_file": true + } +} +EOF + + +export OMP_NUM_THREADS=$Host1_NCore +echo " Set OMP_NUM_THREADS = $OMP_NUM_THREADS " +echo " Python2 Version: " `which python2` +echo " Python3 Version: " `which python3` +echo "" - ### len(dis[info["input"]["element"]]), - ### (1.4.3.2) prepare INPUT file in json for PyTorch program + + + + + + + + + + + + + + else # begin from: if [ "${EXE_orbital:0-3:3}" != ".py" ]; + echo -e " Using Previous PyTorch Gradient Method \n" + + ### len(dis[info["input"]["element"]]), + ### (1.4.3.2) prepare INPUT file in json for PyTorch program cat > INPUT << EOF { @@ -719,15 +1055,15 @@ EOF count_files=1 while [ $count_files -lt ${BL_number[iSTRU]} ] do - BL=`echo "${info[iSTRU]}" | awk '{print $'$count_files'}' ` + BL=`echo "${BLSTRU[iSTRU]}" | awk '{print $'$count_files'}' ` cat >> INPUT << EOF - "../$element-$rcut-$BL.$lat0.dat", + "../OUT.$element-$rcut-$BL/orb_matrix.0.dat", EOF let count_files++ done - BL=`echo "${info[iSTRU]}" | awk '{print $'$count_files'}' ` + BL=`echo "${BLSTRU[iSTRU]}" | awk '{print $'$count_files'}' ` cat >> INPUT << EOF - "../$element-$rcut-$BL.$lat0.dat" + "../OUT.$element-$rcut-$BL/orb_matrix.0.dat" ], "info": { "Nt_all": [ @@ -738,21 +1074,28 @@ cat >> INPUT << EOF EOF -echo " LevelEnd[STRUs]: (${LevelEnd[@]}), iSTRULeft: $iSTRULeft, iSTRU: $iSTRU " -C_init_from_file="false" +echo " iSTRULeft: $iSTRULeft, iSTRU: $iSTRU " +echo " BeginLevel[STRUs]: (${BeginLevel[@]}) " +echo " EndLevel[STRUs]: (${EndLevel[@]}) " +#if [ $ifRestart -eq 0 ] ; then +# C_init_from_file="false" +#elif [ $ifRestart -eq 1 ] ; then +# C_init_from_file="true" +#fi + LValueMax=0 for LValue in {0..4} ; do numL[$LValue]=0 done -for((i=1;i<=${LevelEnd[iSTRU]};i++)) +for((i=1;i<=${EndLevel[iSTRU]};i++)) do - if [ $i -le ${LevelEnd[iSTRULeft]} ]; - then - C_init_from_file="true" - #echo " Level:$i, C_init_from_file = " $C_init_from_file - fi + #if [ $i -le ${EndLevel[iSTRULeft]} ]; + #then + # C_init_from_file="true" + # #echo " Level:$i, C_init_from_file = " $C_init_from_file + #fi Llevels_i=( ${Llevels[i]} ) for LValue in {0..4} ; @@ -769,7 +1112,6 @@ do done done echo " numL = ${numL[@]}, LValueMax = $LValueMax " -echo -e " C_init_from_file = $C_init_from_file \n" for((LValue=0; LValue<${LValueMax}; LValue++)) @@ -803,6 +1145,11 @@ do 1, EOF done +if [ ${RestartSTRU[$iSTRU]} -ge 1 ] ; then + lr_value=0.0001 +else + lr_value=0.01 +fi cat >> INPUT << EOF 1 ], @@ -815,20 +1162,29 @@ done "Ecut": { "$element": $ecut }, - "lr": 0.01 + "lr": $lr_value, + "cal_T": false, + "cal_smooth": true }, "C_init_info": { EOF -if [ "$C_init_from_file" == "true" ]; then + +C_init_file="ORBITAL_RESULTS.txt" +if [ ${RestartSTRU[$iSTRU]} -ge 1 ] ; then ## [ "$C_init_from_file" == "true" ]; then cat >> INPUT << EOF - "init_from_file": $C_init_from_file, - "C_init_file" : "ORBITAL_RESULTS.txt" + "init_from_file": true, + "C_init_file" : "$C_init_file" EOF -else + echo -e " init_from_file : true \n C_init_file : $C_init_file \n " +elif [ ${RestartSTRU[$iSTRU]} -eq 0 ] ; then cat >> INPUT << EOF - "init_from_file": $C_init_from_file + "init_from_file": false EOF + echo -e " init_from_file : false \n " +else + exit fi + cat >> INPUT << EOF }, "V_info": { @@ -837,44 +1193,39 @@ fi } } EOF + + + export OMP_NUM_THREADS=$Host1_NCore echo " Set OMP_NUM_THREADS = $OMP_NUM_THREADS " -module unload python/2.7.12-sq-tk-test -module load anaconda3 -sleep 2 -source activate pytorch110 -#conda activate pytorch110 -echo " Use Python2: " `which python2` -echo " Use Python3: " `which python3` +echo " Python2 Version: " `which python2` +echo " Python3 Version: " `which python3` echo "" -fi -#cat INPUT + fi # begin from: if [ "${EXE_orbital:0-3:3}" != ".py" ]; + #cat INPUT -#mpiexec -n 1 -machinefile $PBS_NODEFILE $EXE_orbital >> Log.txt -echo " Run $EXE_orbital" -echo "" -$EXE_orbital -#mpirun -np cpu_num $EXE_orbital + #mpiexec -n 1 -machinefile $PBS_NODEFILE $EXE_orbital >> Log.txt + echo " Run $EXE_orbital" + echo "" + $EXE_orbital + #mpirun -np cpu_num $EXE_orbital -if [ "${EXE_orbital:0-3:3}" == ".py" ]; then -echo "" -unset OMP_NUM_THREADS -echo " Back to OMP_NUM_THREADS = $OMP_NUM_THREADS " -sleep 2 -#source deactivate pytorch110 -conda deactivate -module unload anaconda3 -module load python/2.7.12-sq-tk-test -#sleep2 -echo " Back to Python2: " `which python2` -echo " Back to Python3: " `which python3` -fi -exit + if [ "${EXE_orbital:0-3:3}" == ".py" ]; then + echo "" + unset OMP_NUM_THREADS + echo " unset OMP_NUM_THREADS " + #... + #echo " Back to Python2: " `which python2` + #echo " Back to Python3: " `which python3` + sleep 1 + fi + + #exit ### (1.4.3.5) exit the rcut dir cd .. @@ -895,5 +1246,6 @@ done # end cicle (1): targets time_end=`date +%s` -echo -e " Time (Shell) : $(($time_end - $time_start)) \n" +time_passed=$(($time_end - $time_start)) +echo -e " Total Time: $time_passed \n" diff --git a/tools/SIAB/README b/tools/SIAB/README deleted file mode 100644 index 9fafc233373..00000000000 --- a/tools/SIAB/README +++ /dev/null @@ -1,31 +0,0 @@ - -# SIAB Package Description - -Systematically -Improvable -Atomic orbital -Basis generator based on spillage formula using two minimization method: 'Simulated Annealing' or 'PyTorch Gradient'. - -# HOW TO USE SIAB - -## Firstly, write the INPUT file for generator script 'Generate_Orbital_AllInOne.sh'. - -Both approachs, 'PyTorch Gradient' and 'Simulated Annealing', work with one bash script and share the same INPUT file. - -## Then, we set up the dependence env for ABACUS and SIAB, such as: - -module load intel/2017.update4 mkl/2017.update4 - - especially for SIAB with 'PyTorch Gradient' approach, we need pytorch v1.1.0: - -module load anaconda3 -source activate pytorch110 - -## Ｆinally, 'cd' into an example folder, and run command like this: - -../Generate_Orbital_AllInOne.sh ORBITAL_INPUT_DZP - - or - -bsub -q idle -n 8 -oo running.log ../Generate_Orbital_AllInOne.sh ORBITAL_INPUT_DZP - diff --git a/tools/SIAB/README.md b/tools/SIAB/README.md new file mode 100644 index 00000000000..6047f7677a1 --- /dev/null +++ b/tools/SIAB/README.md @@ -0,0 +1,83 @@ +# SIAB Package Description + + +**S**ystematically + +**I**mprovable + +**A**tomic orbital + +**B**asis generator based on spillage formula + + +# HOW TO USE SIAB + +The optimization can choose one of the three minimization methods: + +- Simulated Annealing (**SA**), +- PyTorch Gradient (**PTG**), +- PyTorch Gradient with dpsi (**PTG_dpsi**). + +The executable files for the three methods are: + +- ./SimulatedAnnealing/source/SIA_s.exe, +- ./PyTorchGradient/source/main.py, +- ../opt_orb_pytorch_dpsi/main.py, + +respectively. + + +## 1. Write input file + +Firstly, write the input file, such as **ORBITAL_INPUT_DZP** in example-directories, for script **Generate_Orbital_AllInOne.sh**. +All three approachs work with the same bash script and use the same input file. +Please use **absolute path** for each file/directory in input file. + + +## 2. Set up dependence environment + +Secondly, we set up the dependence environment for ABACUS and SIAB, such as: + +```bash +$ module load hpcx/2.9.0/hpcx-intel-2019.update5 mkl/2019.update5 elpa/2019.05.002/hpcx-intel-2019.update5 +``` + +Especially for SIAB with **PyTorch Gradient** approach, we need pytorch v1.1.0. + + +### How to install pytorch: + +Take the HanHai20@USTC system for example: + +```bash +$ module load gcc/7.5.0min #optional, maybe unnecessary. +$ module load anaconda3_nompi +$ module list +Currently Loaded Modulefiles: + 1) elpa/2019.05.002/hpcx-intel-2019.update5 4) hpcx/2.9.0/hpcx-intel-2019.update5 7) libxc/4.3.4/hpcx-intel-2019.update5 + 2) gcc/7.5.0min 5) mkl/2019.update5 + 3) intel/2019.update5 6) anaconda3_nompi +$ python3 -V +Python 3.7.4 + +$ conda create -n pytorch110 python=3.7 +$ source activate pytorch110 #or: conda activate pytorch110 +$ conda install pytorch torchvision torchaudio cpuonly -c pytorch +$ source deactivate #or: conda deactivate + +$ source activate pytorch110 #or: conda activate pytorch110 +$ pip3 install --user scipy numpy +$ pip3 install --user torch_optimizer +``` + + +## 3. Run generation + +Finally, `cd` into an example folder, and run command like this: + +```bash +$ ../Generate_Orbital_AllInOne.sh ORBITAL_INPUT_DZP + or +$ bsub -q idle -n 8 -oo running.log ../Generate_Orbital_AllInOne.sh ORBITAL_INPUT_DZP +``` + diff --git a/tools/SIAB/SimulatedAnnealing/backup_old_version/2_Generate/generate_orbital.sh b/tools/SIAB/SimulatedAnnealing/backup_old_version/2_Generate/generate_orbital.sh index dc339bf99c4..187fadbc1eb 100644 --- a/tools/SIAB/SimulatedAnnealing/backup_old_version/2_Generate/generate_orbital.sh +++ b/tools/SIAB/SimulatedAnnealing/backup_old_version/2_Generate/generate_orbital.sh @@ -1,6 +1,7 @@ #!/bin/bash # author mohan # edit by Pengfei Li 2013-6-4 +# edit by Wenshuai Zhang 2016-11-30 #----------------------------------------------------------------- # # (0.0) fixed parameters @@ -8,7 +9,10 @@ #----------------------------------------------------------------- mass=1 #not used yet. lat0=20 #in a.u -cpu_num=1 +cpu_num=8 +export OMP_NUM_THREADS=1 +#hostfpath="/home/nic/wszhang/eclipse_project/mesia_dft/error_estimates_for_DFT/cif2cellroot/0abacus_lcao/myhosts" +#hostfpath="/home/nic/wszhang/eclipse_project/mesia_dft/delta_test/delta_dft/cifs2deltaDFT/myhosts" #----------------------------------------------------------------- # # (0.1) input parameters @@ -170,11 +174,16 @@ do # (1.4.2.0) calculate the distance of dimers dis=`echo "$info" | awk '{print $'$count'}' ` dis1=$(echo "scale=5;$dis * 0.86603 "|bc) - dis2=$(echo "scale=5;$dis * 0.5 "|bc) + dis2=$(echo "scale=5;$dis * 0.5 "|bc) + dis3=$(echo "scale=5;$dis * 0.81649 "|bc) + dis4=$(echo "scale=5;$dis * 0.28867 "|bc) echo "dis=$dis" + + # (1.4.2.1) get the" structures" if ( test $element = Na -o $element = Li -o $element = K -o $element = Ca ) then +echo "use trimer" na=3 cat > $name.stru << EOF ATOMIC_SPECIES @@ -195,7 +204,32 @@ $element //Element Label 0.0 $dis1 $dis2 0 0 0 EOF +#elif ( test $element = Mn -o $element = Fe ) +#then +#echo "use tetramer" +#na=4 +#cat > $name.stru << EOF +#ATOMIC_SPECIES +#$element $mass $pseudofile +#LATTICE_CONSTANT +#$lat0 // add lattice constant(a.u.) +#LATTICE_VECTORS +#1 0 0 +#0 1 0 +#0 0 1 +#ATOMIC_POSITIONS +#Cartesian_angstrom //Cartesian or Direct coordinate. +#$element //Element Label +#0.0 //starting magnetism +#4 //number of atoms +#0.0 0.0 0.0 0 0 0 // crystal coor. +#0.0 0.0 $dis 0 0 0 +#0.0 $dis1 $dis2 0 0 0 +#$dis3 $dis4 $dis2 0 0 0 +#EOF + else +echo "use dimer" na=2 cat > $name.stru << EOF ATOMIC_SPECIES @@ -263,7 +297,7 @@ symmetry 0 nbands $nbands ecutwfc $ecut -dr2 1.0e-7 // about iteration +dr2 2.0e-8 // about iteration niter 1000 smearing gauss @@ -290,9 +324,10 @@ let count++ #------------- #mpiexec -np $cpu_num -machinefile node_openmpi $EXE_pw #mpiexec -np $1 -machinefile $EXE_pw -#mpirun -np 4 $EXE_pw +mpirun -np $cpu_num $EXE_pw +#mpirun -np $cpu_num -hostfile $hostfpath $EXE_pw -$EXE_pw +#$EXE_pw #mpiexec -n 12 -machinefile $PBS_NODEFILE $EXE_pw >> Log.txt # end (1.4.2), dimer distace cicle @@ -343,12 +378,12 @@ cat >> INPUT << EOF $Start_tem_S // Start temparature for spillage 0.8 // Cooling rate $Step_S // Number of temperatures(spillage) -500 // Number of steps per temparature +600 // Number of steps per temparature $Start_tem_K // start temperature for kinetic energy 0.8 // Cooling rate $Step_K // Number of temperatures(kinetical) -500 // Number of steps per temparature +600 // Number of steps per temparature $Delta_kappa // Delta kappa 50 // Selectly output information @@ -416,7 +451,8 @@ cat >> INPUT << EOF EOF #mpiexec -n 1 -machinefile $PBS_NODEFILE $EXE_orbital >> Log.txt -$EXE_orbital +$EXE_orbital +#mpirun -np cpu_num $EXE_orbital # (1.4.3.5) cd .. @@ -431,3 +467,4 @@ cd .. done # end targets cicle +unset OMP_NUM_THREADS diff --git a/tools/SIAB/SimulatedAnnealing/example_N/ORBITAL_INPUT b/tools/SIAB/SimulatedAnnealing/example_N/ORBITAL_INPUT index bda647cfd72..5804388ba5a 100644 --- a/tools/SIAB/SimulatedAnnealing/example_N/ORBITAL_INPUT +++ b/tools/SIAB/SimulatedAnnealing/example_N/ORBITAL_INPUT @@ -12,7 +12,7 @@ ref_bands 5 # reference bands nbands 8 # num of bands for calculate ( > reference bands) Ecut 50 # cutoff energy (in Ry) Rcut 6 # cutoff radius (in a.u.) -Pseudo_dir ../ +Pseudo_dir ./ Pseudo N_ONCV_PBE-1.0.upf sigma 0.01 # energy range for gauss smearing (in Ry) #-------------------------------------------------------------------------------- diff --git a/tools/SIAB/SimulatedAnnealing/example_N/README b/tools/SIAB/SimulatedAnnealing/example_N/README index 974be0126b9..00e2c44a9dc 100644 --- a/tools/SIAB/SimulatedAnnealing/example_N/README +++ b/tools/SIAB/SimulatedAnnealing/example_N/README @@ -1,4 +1,5 @@ http://abacus.ustc.edu.cn/manual_411.html can be a reference to generate orbitals. First, change some parameter in ORBITAL_INPUT, for EXE_pw, EXE_orbital and Pseudo_dir, you'd better use the absolute path; -Second, run the script: ./generate_orbital.sh + +Second, run the script: ../../../generate_orbital.sh ORBITAL_INPUT diff --git a/tools/SIAB/SimulatedAnnealing/example_N/generate_orbital.sh b/tools/SIAB/SimulatedAnnealing/example_N/generate_orbital.sh deleted file mode 100644 index e7d08abac2b..00000000000 --- a/tools/SIAB/SimulatedAnnealing/example_N/generate_orbital.sh +++ /dev/null @@ -1,469 +0,0 @@ -#!/bin/bash -# author mohan -# edit by Pengfei Li 2013-6-4 -#----------------------------------------------------------------- -# -# (0.0) fixed parameters -# -#----------------------------------------------------------------- -mass=1 #not used yet. -lat0=20 #in a.u -cpu_num=8 -export OMP_NUM_THREADS=1 -#hostfpath="/home/nic/wszhang/eclipse_project/mesia_dft/error_estimates_for_DFT/cif2cellroot/0abacus_lcao/myhosts" -#hostfpath="/home/nic/wszhang/eclipse_project/mesia_dft/delta_test/delta_dft/cifs2deltaDFT/myhosts" -#----------------------------------------------------------------- -# -# (0.1) input parameters -# -#----------------------------------------------------------------- -# (0.1.1) get exe -EXE_pw=`grep "EXE_pw" ORBITAL_INPUT | awk -F "EXE_pw" '{print $0}' | awk '{print $2}'` - -# (0.1.2)get SIA -EXE_orbital=`grep "EXE_orbital" ORBITAL_INPUT | awk -F "EXE_orbital" '{print $0}' | awk '{print $2}'` - -# (0.1.3)get the targets element and id -targets=`grep "targets" ORBITAL_INPUT | awk -F "targets" '{print $0}' | awk '{print $2}'` - -for name in $targets; do - -element=`echo "$name" | awk -F "_" '{print $2}'` -id=`echo "$name" | awk -F "_" '{print $1}'` - -# (0.1.4)get the nbands -nbands=`grep "nbands" ORBITAL_INPUT | awk -F "nbands" '{print $0}' | awk '{print $2}'` - -# (0.1.5)get the ref_bands -ref_bands=`grep "ref_bands" ORBITAL_INPUT | awk -F "$ref_bands" '{print $0}' | awk '{print $2}'` - -# (0.1.6)get the pseudo_dir -pseudo_dir=`grep "Pseudo_dir" ORBITAL_INPUT | awk -F "Pseudo_dir" '{print $0}' | awk '{print $2}'` - -# (0.1.7)get maxL S P D -maxL=`grep "maxL" ORBITAL_INPUT | awk -F "maxL" '{print $0}' | awk '{print $2}'` - -#if ( test $maxL = 0 ) // mohan's scheme -#then -#S_MIN=1 -#P_MIN=" " -#D_MIN=" " -#elif ( test $maxL = 1 ) -#then -#S_MIN=1 -#P_MIN=1 -#D_MIN=" " -#else -#S_MIN=1 -#P_MIN=1 -#D_MIN=1 -#fi - -# (0.1.8)get the level -Level=`grep "Level" ORBITAL_INPUT | awk -F "level" '{print $0}' | awk '{print $2}'` - -# (0.1.9)get every level`s lmax s p d f g -L[0]=`grep "level1" ORBITAL_INPUT | awk -F "level1" '{print $2}'` -L[1]=`grep "level2" ORBITAL_INPUT | awk -F "level2" '{print $2}'` -L[2]=`grep "level3" ORBITAL_INPUT | awk -F "level3" '{print $2}'` -L[3]=`grep "level4" ORBITAL_INPUT | awk -F "level4" '{print $2}'` -L[4]=`grep "level5" ORBITAL_INPUT | awk -F "level5" '{print $2}'` -L[5]=`grep "level6" ORBITAL_INPUT | awk -F "level6" '{print $2}'` -L[6]=`grep "level7" ORBITAL_INPUT | awk -F "level7" '{print $2}'` -L[7]=`grep "level8" ORBITAL_INPUT | awk -F "level8" '{print $2}'` -L[8]=`grep "level9" ORBITAL_INPUT | awk -F "level9" '{print $2}'` - -# (0.1.10)get some parameters for METROPOLIS -Start_tem_S_in=`grep "Start_tem_S" ORBITAL_INPUT | awk -F "Start_tem_S" '{print $0}' | awk '{print $2}'` -if ( test $Start_tem_S_in != " ") -then -Start_tem_S=$Start_tem_S_in -else -Start_tem_S=1.0e-4 #default -fi - - -Start_tem_K_in=`grep "Start_tem_K" ORBITAL_INPUT | awk -F "Start_tem_K" '{print $0}' | awk '{print $2}'` -if ( test $Start_tem_K_in != " " ) -then -Start_tem_K=$Start_tem_K_in -else -Start_tem_K=1.0e-2 #default -fi - -Step_S_in=`grep "Step_S" ORBITAL_INPUT | awk -F "Step_S" '{print $0}' | awk '{print $2}'` -if ( test $Step_S_in != " " ) -then -Step_S=$Step_S_in -else -Step_S=20 #default -fi - -Step_K_in=`grep "Step_K" ORBITAL_INPUT | awk -F "Step_K" '{print $0}' | awk '{print $2}'` -if ( test $Step_K_in != " ") -then -Step_K=$Step_K_in -else -Step_K=15 #default -fi - -Delta_kappa_in=`grep "Delta_kappa" ORBITAL_INPUT | awk -F "Delta_kappa" '{print $0}' | awk '{print $2}'` -Delta_kappa=$Delta_kappa_in -#echo "Delta_kappa=$Delta_kappa" - -# (0.1.11) calculate the number of different dimers or trimers. -info=`grep "Dis" ORBITAL_INPUT | awk -F "Dis" '{print $2}'` -echo "info=$info" -dimers_number=`echo "$info" | awk '// {print NF}'` -echo "dimers_number=$dimers_number" - -# (0.1.12) get the ecut -ecut=`grep "Ecut" ORBITAL_INPUT | awk -F "Ecut" '{print $0}' | awk '{print $2}'` - -# (0.1.13) get the info about rcut,pseudo -info_r=`grep "Rcut" ORBITAL_INPUT | awk -F "Rcut" '{print $0}' | awk '{print $2}'` -rcut_number=`echo "$info_r" | awk '// {print NF}'` -echo "ecut=$ecut, info_r=$info_r, rcut_number=$rcut_number" - -# (0.1.14) get the pseudopotential -pseudofile=`grep "Pseudo " ORBITAL_INPUT | awk -F "Pseudo " '{print $0}' | awk '{print $2}'` -echo "pseudo=$pseudofile" - -# (0.1.15) get the smearing -degauss=`grep "sigma " ORBITAL_INPUT | awk -F "sigma " '{print $0}' | awk '{print $2}'` -echo "degauss=$degauss" - -#----------------------------------------------------------------- -# -# (1) big cicle, cicle of targets -# -#----------------------------------------------------------------- - -# (1.1) output which element you want to calculate - -echo "--------------------------> $element" - -# (1.2) make the dir, the name is 'name' -if ( test -d $name ) -then - echo "The dir exist: $name" -else - echo "make dir: $name" - mkdir $name -fi - -# (1.3) enter the name dir -cd $name - -# (1.4) another big cicle come: the rcut cicle. -count_r=1 -while [ $count_r -le $rcut_number ] -do - - # (1.4.1) - rcut=`echo "$info_r" | awk '{print $'$count_r'}' ` - echo "rcut=$rcut" - - - # (1.4.2) enter the third big cicle : the dimer distance cicle. - count=1 - while [ $count -le $dimers_number ] - do - - # (1.4.2.0) calculate the distance of dimers - dis=`echo "$info" | awk '{print $'$count'}' ` - dis1=$(echo "scale=5;$dis * 0.86603 "|bc) - dis2=$(echo "scale=5;$dis * 0.5 "|bc) - dis3=$(echo "scale=5;$dis * 0.81649 "|bc) - dis4=$(echo "scale=5;$dis * 0.28867 "|bc) - echo "dis=$dis" - - -# (1.4.2.1) get the" structures" -if ( test $element = Na -o $element = Li -o $element = K -o $element = Ca ) -then -echo "use trimer" -na=3 -cat > $name.stru << EOF -ATOMIC_SPECIES -$element $mass $pseudofile -LATTICE_CONSTANT -$lat0 // add lattice constant(a.u.) -LATTICE_VECTORS -1 0 0 -0 1 0 -0 0 1 -ATOMIC_POSITIONS -Cartesian_angstrom //Cartesian or Direct coordinate. -$element //Element Label -0.0 //starting magnetism -3 //number of atoms -0.0 0.0 0.0 0 0 0 // crystal coor. -0.0 0.0 $dis 0 0 0 -0.0 $dis1 $dis2 0 0 0 -EOF - -#elif ( test $element = Mn -o $element = Fe ) -#then -#echo "use tetramer" -#na=4 -#cat > $name.stru << EOF -#ATOMIC_SPECIES -#$element $mass $pseudofile -#LATTICE_CONSTANT -#$lat0 // add lattice constant(a.u.) -#LATTICE_VECTORS -#1 0 0 -#0 1 0 -#0 0 1 -#ATOMIC_POSITIONS -#Cartesian_angstrom //Cartesian or Direct coordinate. -#$element //Element Label -#0.0 //starting magnetism -#4 //number of atoms -#0.0 0.0 0.0 0 0 0 // crystal coor. -#0.0 0.0 $dis 0 0 0 -#0.0 $dis1 $dis2 0 0 0 -#$dis3 $dis4 $dis2 0 0 0 -#EOF - -else -echo "use dimer" -na=2 -cat > $name.stru << EOF -ATOMIC_SPECIES -$element $mass $pseudofile -LATTICE_CONSTANT -$lat0 // add lattice constant(a.u.) -LATTICE_VECTORS -1 0 0 -0 1 0 -0 0 1 -ATOMIC_POSITIONS -Cartesian_angstrom //Cartesian or Direct coordinate. -$element //Element Label -0.0 //starting magnetism -2 //number of atoms -0.0 0.0 0.0 0 0 0 // crystal coor. -0.0 0.0 $dis 0 0 0 -EOF -fi - -# (1.4.2.2) get KPOINTS -cat > KPOINTS << EOF -K_POINTS -0 -Gamma -1 1 1 0 0 0 -EOF - -# (1.4.2.3) get INPUTw -cat > INPUTw << EOF -WANNIER_PARAMETERS -rcut 10 -out_spillage 2 -EOF - - -# (1.4.2.4) get INPUTs -cat > INPUTs << EOF -INPUT_ORBITAL_INFORMATION - -1 // smooth or not -0.1 // sigma -$ecut // energy cutoff for spherical bessel functions(Ry) -$rcut // cutoff of wavefunctions(a.u.) -1.0e-12 // tolerence - -EOF - - -# (1.4.2.5) get INPUT -cat > INPUT << EOF -INPUT_PARAMETERS -suffix $element-$rcut-$dis -latname $element-$rcut-$dis -atom_file $name.stru -pseudo_dir $pseudo_dir -kpoint_file KPOINTS -wannier_card INPUTw -calculation scf -ntype 1 -nspin 1 -lmaxmax $maxL - -symmetry 0 -nbands $nbands - -ecutwfc $ecut -dr2 2.0e-8 // about iteration -niter 1000 - -smearing gauss -sigma $degauss - -mixing_type pulay // about charge mixing -mixing_beta 0.4 -mixing_ndim 8 -printe 1 -EOF - -let count++ - -# (1.4.2.6) -#test -e ../node_openmpi && cp ../node_openmpi . - -#------------- -#on Dirac -#------------- -#/opt/openmpi/bin/mpirun -np $cpu_number -machinefile node_openmpi $exe - -#------------- -#on Einstein -#------------- -#mpiexec -np $cpu_num -machinefile node_openmpi $EXE_pw -#mpiexec -np $1 -machinefile $EXE_pw -mpirun -np $cpu_num $EXE_pw -#mpirun -np $cpu_num -hostfile $hostfpath $EXE_pw - -#$EXE_pw - -#mpiexec -n 12 -machinefile $PBS_NODEFILE $EXE_pw >> Log.txt -# end (1.4.2), dimer distace cicle -done - -# (1.4.3) mkdir of rcut -test -d $rcut || mkdir $rcut -# (1.4.3.1) -cd $rcut - -# (1.4.3.2) prepare for the INPUT file -cat > INPUT << EOF - -1 // if or not calculate the spillage. 1/0 -0 // restart or not. 1/0 -1 // if or not output the file. 1/0 -$dimers_number // number of structures. -EOF - -# (1.4.3.3) input the file names -count_files=1 -while [ $count_files -le $dimers_number ] -do -dis=`echo "$info" | awk '{print $'$count_files'}' ` -cat >> INPUT << EOF -../$element-$rcut-$dis.$lat0.dat -EOF -let count_files++ -done - -cat >> INPUT << EOF - - - -1 //number of k points -1 // number of pools - - - -100 - - - -2 - - - -$Start_tem_S // Start temparature for spillage -0.8 // Cooling rate -$Step_S // Number of temperatures(spillage) -600 // Number of steps per temparature - -$Start_tem_K // start temperature for kinetic energy -0.8 // Cooling rate -$Step_K // Number of temperatures(kinetical) -600 // Number of steps per temparature - -$Delta_kappa // Delta kappa -50 // Selectly output information - -100 // Acceptance_steps -0.4 // Acceptance_high -0.2 // Acceptance_low - -100 // Max kinetic energy(Rydberg). -0.01 // 'dr' for kinetic minimized. -1 // 1: Kin 2: Ecut - - - - -1 // to control the number of bands.(Yes1/No0) -1 // int, the start band index(>0). -$ref_bands // int, the ed band index( -EOF - -cat >> INPUT << EOF - -$Level // Number of levels. -label / na / skip / lmax / each L / -EOF - -for((i=0;i<$Level;i++)) -do -cat >> INPUT << EOF -$id $na new ${L[i]} -EOF -done - -cat >> INPUT << EOF - -EOF - -cat >> INPUT << EOF - -0.01 //dr(a.u.) of uniform mesh. Attention!!dr will affect kinetic energy minmized largely. --6 //xmin -1 //zed, chosen as valence charge. -0.01 //dx -6.0 //xmax - - - -0 -2 -./FILE/Si-S.ORBITAL -0 -./FILE/Si-P.ORBITAL -1 - - - -0 // 'yes' to do this. -14.0 // rcut, only useful for test program -0.01 // dr, for simpson integral -2 // test eigenvalue index -2 // lmax - - -EOF - -#mpiexec -n 1 -machinefile $PBS_NODEFILE $EXE_orbital >> Log.txt -$EXE_orbital -#mpirun -np cpu_num $EXE_orbital - -# (1.4.3.5) -cd .. - -let count_r++ -# end(1.4), rcut cicle -done - -# (1.5) exit the name dir. -cd .. - -done -# end targets cicle - -unset OMP_NUM_THREADS diff --git a/tools/SIAB/SimulatedAnnealing/source/Makefile_hanhai20_hpcx2.9_intel2019 b/tools/SIAB/SimulatedAnnealing/source/Makefile_hanhai20_hpcx2.9_intel2019 new file mode 100644 index 00000000000..652a7e539d0 --- /dev/null +++ b/tools/SIAB/SimulatedAnnealing/source/Makefile_hanhai20_hpcx2.9_intel2019 @@ -0,0 +1,124 @@ +#=========================================================== +# AUTHOR : mohan +# DATE START FROM : 2009-04-14 +# FUNCTION : spillage makefile +#=========================================================== +### Dirac +#CPLUSPLUS =CC -O3 -w -ffast-math -funroll-loops +#CPLUSPLUS = /export/soft/intel2015/impi/5.0.2.044/intel64/bin/mpiicpc +#CXXFLAGS = -std=c++11 -O3 -openmp +#CPLUSPLUS_GPROF = g++ -gp +#CPLUSPLUS_MPI = /opt/openmpi/bin/mpicxx -O3 -w +#CPLUSPLUS_MPI=/export/soft/intel2015/impi/5.0.2.044/intel64/bin/mpiicpc + +### Einstein +#CPLUSPLUS_MPI = /opt/openmpi-intel9/bin/mpicxx -O3 -w + +#LIBS=-L/export/soft/intel2015/composer_xe_2015.1.133/mkl/lib/intel64 -i-dynamic -Wl,--start-group -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -Wl,--end-group -lpthread \ + +### Version TC4600 wszhang +CPLUSPLUS = /opt/hpcx/2.9.0/ompi-icc/2019.update5/bin/mpicxx +CPLUSPLUS_MPI = /opt/hpcx/2.9.0/ompi-icc/2019.update5/bin/mpicxx +CXXFLAGS = -std=c++11 -O2 -xCORE-AVX2 -align -fma -ftz -fomit-frame-pointer -finline-functions \ + -I${MKLROOT}/include -I${MKLROOT}/include/intel64/ilp64 +LIBS = -L${MKLROOT}/lib/intel64 \ + -lmkl_blacs_intelmpi_lp64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -limf + + + +TOOLS_OBJS=src_tools/mathzone.o \ + src_tools/matrix.o \ + src_tools/matrix3.o \ + src_tools/realarray.o \ + src_tools/intarray.o \ + src_tools/complexmatrix.o \ + src_tools/complexarray.o\ + src_tools/timer.o \ + src_tools/inverse_matrix.o\ + src_tools/inverse_matrix_iterate.o\ + src_tools/Simulated_Annealing.o\ + +SPILLAGE_OBJS=src_spillage/main.o \ + src_spillage/read_INPUT.o\ + src_spillage/ReadData.o\ + src_spillage/Calculate_C4.o\ + src_spillage/Coefficients.o\ + src_spillage/MultiZeta.o\ + src_spillage/SpillageStep.o\ + src_spillage/SpillageValue.o\ + src_spillage/Step_Data.o\ + src_spillage/Inverse_Matrix_S.o\ + src_spillage/Orthogonal.o\ + src_spillage/Type_Information.o\ + src_spillage/Metropolis.o\ + src_spillage/Metropolis_2.o\ + src_spillage/Out_Orbital.o\ + src_spillage/Plot_Psi.o\ + src_spillage/Psi_Second.o\ + src_spillage/tools.o \ + src_spillage/common.o \ + +PARALLEL_OBJS=src_parallel/parallel_global.o\ + src_parallel/parallel_common.o\ + src_parallel/parallel_reduce.o\ + src_parallel/parallel_kpoints.o + +PW_OBJS=src_pw/pw_basis.o\ + src_pw/pw_complement.o\ + src_pw/heapsort.o\ + src_pw/numerical_basis.o\ + src_pw/bessel_basis.o\ + src_pw/ylm_real.o\ + src_pw/memory_calculation.o\ + +OBJS = ${TOOLS_OBJS} \ + ${SPILLAGE_OBJS} \ + ${PARALLEL_OBJS} \ + ${PW_OBJS}\ + +help : + @echo 'make target list: ' + @echo 's : Series version of Monte Carlo Spillage Program.' + @echo 'p : Parallel Version of Monte Carlo Spillage Program.' + @echo 'note : some notes.' + +s : ${OBJS} + ${CPLUSPLUS} ${CXXFLAGS} -o SIA_s.exe ${OBJS} ${LIBS} + +p : ${OBJS} + $(CPLUSPLUS_MPI) -D__MPI ${CXXFLAGS} -o SIA_p.exe $(OBJS) $(LIBS) + +note : + @echo 'atom type label : it ' + @echo 'atom label for each type : ia ' + @echo 'The angular momentum : l ' + @echo 'The multiplicity : n ' + @echo 'The magnetic quantum num : m ' + @echo 'The k point index : ik ' + @echo 'The band index : ib ' + @echo 'The eigenvalue of Jlq : ie ' + @echo 'The radius cutoff (a.u.) : rcut ' + @echo 'The state is : psi(ib,ik) ' + @echo 'The local orbitals is : phi(it,ia,l,n,m) ' + @echo 'The index of local basis : nwfc(it,l,n)' + @echo 'The index of local basis : nwfc2(it,ia,l,n,m) ' + @echo 'The Spherical Bessel func : Jl(ie,rcut) ' + @echo 'The SB transform : \int Jl(ie,rcut) * Jl' + @echo 'The index of Jlq coef : Coef(it,l,n,ie)' + @echo 'The local orbitals formu : phi=\sum_{ie} Coef(it,l,n,ie) * Jl(ie,rcut)' + @echo 'The spillage formula is : S = ' + @echo 'The projector P is : P = \sum_{mu,nu} |phi_mu> S^{-1} = (1-P1) |psi1>' + @echo 'So we can fonud that : P1|psi2> = 0 ' + @echo 'the Q matrix is : Q = ' + @echo 'the S matrix is : S = ' + @echo 'start index of band : BANDS_START(count from 1, not 0) ' + @echo 'end index of band : BANDS_END ' + +.cpp.o: + ${CPLUSPLUS} ${CXXFLAGS} -c $< -o $@ +# $(CPLUSPLUS_MPI) -c -D__MPI $< -o $@ + +.PHONY:clean +clean: + ${RM} *.o *.exe core* src_tools/*.o src_spillage/*.o tests_s/ORBITAL* tests_s/ORBITAL* src_parallel/*.o src_pw/*.o diff --git a/tools/SIAB/SimulatedAnnealing/source/SIA_s.exe b/tools/SIAB/SimulatedAnnealing/source/SIA_s.exe deleted file mode 100755 index 6fe98c27e1a..00000000000 Binary files a/tools/SIAB/SimulatedAnnealing/source/SIA_s.exe and /dev/null differ diff --git a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/14_Si_100.stru b/tools/SIAB/example1_Si_DZP_SA/14_Si_100/14_Si_100.stru deleted file mode 100644 index 8d1a3c03c70..00000000000 --- a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/14_Si_100.stru +++ /dev/null @@ -1,15 +0,0 @@ -ATOMIC_SPECIES -Si 1 Si_ONCV_PBE-1.0.upf -LATTICE_CONSTANT -20 // add lattice constant(a.u.) -LATTICE_VECTORS -1 0 0 -0 1 0 -0 0 1 -ATOMIC_POSITIONS -Cartesian_angstrom //Cartesian or Direct coordinate. -Si //Element Label -0.0 //starting magnetism -2 //number of atoms -0.0 0.0 0.0 0 0 0 // crystal coor. -0.0 0.0 2.0 0 0 0 diff --git a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/6/INPUT b/tools/SIAB/example1_Si_DZP_SA/14_Si_100/6/INPUT deleted file mode 100644 index 3a7dc59e30b..00000000000 --- a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/6/INPUT +++ /dev/null @@ -1,83 +0,0 @@ - -1 // if or not calculate the spillage. 1/0 -0 // restart or not. 1/0 -1 // if or not output the file. 1/0 -2 // number of structures. -../Si-6-1.8.20.dat -../Si-6-2.0.20.dat - - - -1 //number of k points -1 // number of pools - - - -100 - - - -2 - - - -1.0e-3 // Start temparature for spillage -0.8 // Cooling rate -50 // Number of temperatures(spillage) -600 // Number of steps per temparature - -1.0e-1 // start temperature for kinetic energy -0.8 // Cooling rate -40 // Number of temperatures(kinetical) -600 // Number of steps per temparature - -0.01 // Delta kappa -50 // Selectly output information - -100 // Acceptance_steps -0.4 // Acceptance_high -0.2 // Acceptance_low - -100 // Max kinetic energy(Rydberg). -0.01 // 'dr' for kinetic minimized. -1 // 1: Kin 2: Ecut - - - - -1 // to control the number of bands.(Yes1/No0) -1 // int, the start band index(>0). -4.0 // int, the ed band index( - - -2 // Number of levels. -label / na / skip / lmax / each L / -14 2 new 1 1 1 -14 2 new 2 1 1 1 - - -0.01 //dr(a.u.) of uniform mesh. Attention!!dr will affect kinetic energy minmized largely. --6 //xmin -1 //zed, chosen as valence charge. -0.01 //dx -6.0 //xmax - - - -0 -2 -./FILE/Si-S.ORBITAL -0 -./FILE/Si-P.ORBITAL -1 - - - -0 // 'yes' to do this. -14.0 // rcut, only useful for test program -0.01 // dr, for simpson integral -2 // test eigenvalue index -2 // lmax - - diff --git a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/6/ORBITAL_14L.dat b/tools/SIAB/example1_Si_DZP_SA/14_Si_100/6/ORBITAL_14L.dat deleted file mode 100644 index 9b149405b1a..00000000000 --- a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/6/ORBITAL_14L.dat +++ /dev/null @@ -1,995 +0,0 @@ -Mesh 779 -zed 1 -dx 0.01 -xmin -6 -xmax 6 - Type L N - 0 0 0 - - 1.213877555349e-01 1.213878304849e-01 1.213879069490e-01 1.213879849579e-01 - 1.213880645426e-01 1.213881457351e-01 1.213882285678e-01 1.213883130739e-01 - 1.213883992871e-01 1.213884872421e-01 1.213885769738e-01 1.213886685183e-01 - 1.213887619121e-01 1.213888571927e-01 1.213889543981e-01 1.213890535672e-01 - 1.213891547397e-01 1.213892579561e-01 1.213893632576e-01 1.213894706864e-01 - 1.213895802855e-01 1.213896920986e-01 1.213898061706e-01 1.213899225471e-01 - 1.213900412746e-01 1.213901624006e-01 1.213902859735e-01 1.213904120429e-01 - 1.213905406591e-01 1.213906718736e-01 1.213908057389e-01 1.213909423085e-01 - 1.213910816371e-01 1.213912237804e-01 1.213913687953e-01 1.213915167398e-01 - 1.213916676730e-01 1.213918216554e-01 1.213919787486e-01 1.213921390153e-01 - 1.213923025198e-01 1.213924693274e-01 1.213926395048e-01 1.213928131202e-01 - 1.213929902430e-01 1.213931709441e-01 1.213933552957e-01 1.213935433716e-01 - 1.213937352470e-01 1.213939309987e-01 1.213941307051e-01 1.213943344459e-01 - 1.213945423028e-01 1.213947543588e-01 1.213949706989e-01 1.213951914095e-01 - 1.213954165790e-01 1.213956462975e-01 1.213958806568e-01 1.213961197507e-01 - 1.213963636749e-01 1.213966125269e-01 1.213968664064e-01 1.213971254148e-01 - 1.213973896558e-01 1.213976592352e-01 1.213979342608e-01 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No newline at end of file diff --git a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/6/ORBITAL_14U.dat b/tools/SIAB/example1_Si_DZP_SA/14_Si_100/6/ORBITAL_14U.dat deleted file mode 100644 index 552eb746993..00000000000 --- a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/6/ORBITAL_14U.dat +++ /dev/null @@ -1,778 +0,0 @@ ---------------------------------------------------------------------------- -Element Si -Energy Cutoff(Ry) 100 -Radius Cutoff(a.u.) 6 -Lmax 2 -Number of Sorbital--> 2 -Number of Porbital--> 2 -Number of Dorbital--> 1 ---------------------------------------------------------------------------- -SUMMARY END - -Mesh 601 -dr 0.01 - Type L N - 0 0 0 - 8.935226889309e-02 8.939672364591e-02 8.953015634448e-02 8.975277150769e-02 - 9.006490733598e-02 9.046703173822e-02 9.095973681669e-02 9.154373185642e-02 - 9.221983487843e-02 9.298896282809e-02 9.385212048166e-02 9.481038816459e-02 - 9.586490838564e-02 9.701687149939e-02 9.826750051860e-02 9.961803520453e-02 - 1.010697155695e-01 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7.275183599803e-04 4.746296380867e-04 2.830160137874e-04 - 1.484802531550e-04 6.382315129807e-05 1.915708727615e-05 2.411770924312e-06 - 0.000000000000e+00 \ No newline at end of file diff --git a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/6/ORBITAL_ECUT.txt b/tools/SIAB/example1_Si_DZP_SA/14_Si_100/6/ORBITAL_ECUT.txt deleted file mode 100644 index 257e47a3a14..00000000000 --- a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/6/ORBITAL_ECUT.txt +++ /dev/null @@ -1,40 +0,0 @@ -WaveFunctionIndex=0 -T=0 L=0 N=0 -Psi(r) norm=1 -Psi(k) norm=0.999994619849 -Ecut(Ry)(norm>0.9900)=13.005 -Ecut(Ry)(norm>0.9990)=24.3602 -Ecut(Ry)(norm>0.9999)=58.9698 - -WaveFunctionIndex=1 -T=0 L=0 N=1 -Psi(r) norm=1 -Psi(k) norm=0.999984325205 -Ecut(Ry)(norm>0.9900)=15.5682 -Ecut(Ry)(norm>0.9990)=32.4818 -Ecut(Ry)(norm>0.9999)=155.9378 - -WaveFunctionIndex=2 -T=0 L=1 N=0 -Psi(r) norm=1 -Psi(k) norm=0.999913144771 -Ecut(Ry)(norm>0.9900)=8.0802 -Ecut(Ry)(norm>0.9990)=215.0738 -Ecut(Ry)(norm>0.9999)=432.7682 - -WaveFunctionIndex=3 -T=0 L=1 N=1 -Psi(r) norm=1 -Psi(k) norm=0.99994947536 -Ecut(Ry)(norm>0.9900)=18.3618 -Ecut(Ry)(norm>0.9990)=92.7522 -Ecut(Ry)(norm>0.9999)=322.0722 - -WaveFunctionIndex=4 -T=0 L=2 N=0 -Psi(r) norm=1 -Psi(k) norm=0.999995035966 -Ecut(Ry)(norm>0.9900)=27.8258 -Ecut(Ry)(norm>0.9990)=50.6018 -Ecut(Ry)(norm>0.9999)=97.1618 - diff --git a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/6/ORBITAL_KINETIC.txt b/tools/SIAB/example1_Si_DZP_SA/14_Si_100/6/ORBITAL_KINETIC.txt deleted file mode 100644 index 49804491bc7..00000000000 --- a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/6/ORBITAL_KINETIC.txt +++ /dev/null @@ -1,111 +0,0 @@ - -Type=1 L=0 N=1 - nq Coefficient Eigen(Ry) Kinetic_Energy - 0 0.2671999429 0.2741556778 0.6661988217 (Rydberg) - 1 0.2639814319 1.0966227112 1.3683619620 (Rydberg) - 2 0.0365490293 2.4674011003 0.0400279108 (Rydberg) - 3 -0.1393236286 4.3864908449 0.7822227847 (Rydberg) - 4 -0.1332890991 6.8538919452 0.8995277835 (Rydberg) - 5 -0.1218452204 9.8696044011 0.9051290830 (Rydberg) - 6 -0.0535280226 13.4336282126 0.2042975901 (Rydberg) - 7 -0.0415053835 17.5459633797 0.1406358587 (Rydberg) - 8 0.0064833261 22.2066099025 0.0038659186 (Rydberg) - 9 -0.0118649813 27.4155677808 0.0144026350 (Rydberg) - 10 0.0147302897 33.1728370148 0.0244414227 (Rydberg) - 11 -0.0121805065 39.4784176044 0.0182456398 (Rydberg) - 12 0.0122139845 46.3323095495 0.0198879190 (Rydberg) - 13 -0.0141602435 53.7345128504 0.0288034257 (Rydberg) - 14 0.0116111311 61.6850275068 0.0207599279 (Rydberg) - 15 -0.0136785977 70.1838535188 0.0307449010 (Rydberg) - 16 0.0128714252 79.2309908865 0.0289357566 (Rydberg) - 17 -0.0141673498 88.8264396098 0.0371301716 (Rydberg) - 18 0.0192547413 98.9701996888 0.0724161629 (Rydberg) - Total kinetic energy = 5.306036 -Type=1 L=0 N=2 - nq Coefficient Eigen(Ry) Kinetic_Energy - 0 -0.2487761827 0.2741556778 0.5774956767 (Rydberg) - 1 0.3245709540 1.0966227112 2.0685857874 (Rydberg) - 2 -0.0539369080 2.4674011003 0.0871732668 (Rydberg) - 3 -0.1940164246 4.3864908449 1.5169033199 (Rydberg) - 4 -0.1124726206 6.8538919452 0.6404997212 (Rydberg) - 5 -0.0219040847 9.8696044011 0.0292512038 (Rydberg) - 6 -0.0367444756 13.4336282126 0.0962686654 (Rydberg) - 7 0.0107855039 17.5459633797 0.0094965987 (Rydberg) - 8 -0.0086901206 22.2066099025 0.0069455811 (Rydberg) - 9 0.0104525328 27.4155677808 0.0111776605 (Rydberg) - 10 -0.0007441426 33.1728370148 0.0000623758 (Rydberg) - 11 0.0030303723 39.4784176044 0.0011293287 (Rydberg) - 12 -0.0021866083 46.3323095495 0.0006374067 (Rydberg) - 13 0.0042787982 53.7345128504 0.0026299428 (Rydberg) - 14 -0.0040446076 61.6850275068 0.0025190081 (Rydberg) - 15 0.0067956218 70.1838535188 0.0075883673 (Rydberg) - 16 -0.0007534297 79.2309908865 0.0000991441 (Rydberg) - 17 0.0002136629 88.8264396098 0.0000084452 (Rydberg) - 18 -0.0028145957 98.9701996888 0.0015473629 (Rydberg) - Total kinetic energy = 5.060019 -Type=1 L=1 N=1 - nq Coefficient Eigen(Ry) Kinetic_Energy - 0 0.3822998288 0.5608535710 0.5686704325 (Rydberg) - 1 0.3338585543 1.6577643318 0.8279000678 (Rydberg) - 2 0.2416120593 3.3027741434 0.6370059076 (Rydberg) - 3 0.0338486878 5.4960503109 0.0164745251 (Rydberg) - 4 0.0624072992 8.2376225593 0.0694734290 (Rydberg) - 5 -0.0444667439 11.5274995628 0.0421021920 (Rydberg) - 6 0.0413809461 15.3656846066 0.0423730591 (Rydberg) - 7 -0.0480238521 19.7521791593 0.0650273575 (Rydberg) - 8 0.0473541801 24.6869839575 0.0709615009 (Rydberg) - 9 -0.0486378072 30.1700994040 0.0830189036 (Rydberg) - 10 0.0498778281 36.2015257342 0.0958839521 (Rydberg) - 11 -0.0513320606 42.7812630930 0.1106408580 (Rydberg) - 12 0.0532922919 49.9093115739 0.1290426208 (Rydberg) - 13 -0.0540016801 57.5856712389 0.1425527550 (Rydberg) - 14 0.0559298737 65.8103421309 0.1636962813 (Rydberg) - 15 -0.0596564445 74.5833242802 0.1985026732 (Rydberg) - 16 0.0640993143 83.9046177086 0.2433304037 (Rydberg) - 17 -0.0715129252 93.7742224322 0.3204959813 (Rydberg) - 18 0.1823285680 104.1921384629 2.1979146910 (Rydberg) - Total kinetic energy = 6.025068 -Type=1 L=1 N=2 - nq Coefficient Eigen(Ry) Kinetic_Energy - 0 -0.2933635178 0.5608535710 0.3348610623 (Rydberg) - 1 0.4674129212 1.6577643318 1.6227601315 (Rydberg) - 2 0.3532864939 3.3027741434 1.3619473398 (Rydberg) - 3 0.3116270301 5.4960503109 1.3963666560 (Rydberg) - 4 -0.1249668070 8.2376225593 0.2785719000 (Rydberg) - 5 0.1002972678 11.5274995628 0.2141964430 (Rydberg) - 6 -0.0801882502 15.3656846066 0.1591147572 (Rydberg) - 7 0.0277367081 19.7521791593 0.0216916182 (Rydberg) - 8 -0.0485989681 24.6869839575 0.0747412307 (Rydberg) - 9 0.0230807542 30.1700994040 0.0186951525 (Rydberg) - 10 -0.0197208283 36.2015257342 0.0149892934 (Rydberg) - 11 0.0227352669 42.7812630930 0.0217039237 (Rydberg) - 12 -0.0133910084 49.9093115739 0.0081476234 (Rydberg) - 13 0.0061916356 57.5856712389 0.0018740098 (Rydberg) - 14 -0.0120437880 65.8103421309 0.0075906216 (Rydberg) - 15 0.0082831982 74.5833242802 0.0038269054 (Rydberg) - 16 -0.0051867752 83.9046177086 0.0015932520 (Rydberg) - 17 0.0074639419 93.7742224322 0.0034913227 (Rydberg) - 18 -0.0049323839 104.1921384629 0.0016084780 (Rydberg) - Total kinetic energy = 5.547772 -Type=1 L=2 N=1 - nq Coefficient Eigen(Ry) Kinetic_Energy - 0 -0.2508590365 0.9227072754 0.1720076209 (Rydberg) - 1 -0.6374723544 2.2977564195 2.0039787257 (Rydberg) - 2 -0.5436940723 4.2181909490 2.0862840426 (Rydberg) - 3 -0.3843788216 6.6861918496 1.3532011802 (Rydberg) - 4 -0.2144675157 9.7022244414 0.5173772536 (Rydberg) - 5 -0.2206730926 13.2664394039 0.6491744779 (Rydberg) - 6 -0.1346257836 17.3788978899 0.2792877235 (Rydberg) - 7 -0.1169692710 22.0396286238 0.2392379276 (Rydberg) - 8 -0.0587958670 27.2486465715 0.0676183671 (Rydberg) - 9 -0.0705046563 33.0059601610 0.1075358062 (Rydberg) - 10 -0.0203442410 39.3115744362 0.0098112123 (Rydberg) - 11 -0.0328294762 46.1654925666 0.0277809054 (Rydberg) - 12 -0.0042688125 53.5677166258 0.0005074451 (Rydberg) - 13 -0.0181678328 61.5182480171 0.0098746753 (Rydberg) - 14 0.0064595019 70.0170877173 0.0013346478 (Rydberg) - 15 -0.0076496536 79.0642364239 0.0019928657 (Rydberg) - 16 0.0100330316 88.6596946456 0.0036364281 (Rydberg) - 17 -0.0107592119 98.8034627603 0.0044213822 (Rydberg) - 18 -0.0022086219 109.4955410537 0.0001964030 (Rydberg) - Total kinetic energy = 7.535259 \ No newline at end of file diff --git a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/6/ORBITAL_PLOTL.dat b/tools/SIAB/example1_Si_DZP_SA/14_Si_100/6/ORBITAL_PLOTL.dat deleted file mode 100644 index 575e23b4621..00000000000 --- a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/6/ORBITAL_PLOTL.dat +++ /dev/null @@ -1,779 +0,0 @@ -0.002478752177 0.121387755535 -0.630133571374 0.003388902675 0.001307784363 -0.000013291337 -0.002503664050 0.121387830485 -0.630133458036 0.003422959291 0.001320928236 -0.000013559880 -0.002528826292 0.121387906949 -0.630133342408 0.003457358109 0.001334204220 -0.000013833811 -0.002554241419 0.121387984958 -0.630133224444 0.003492102564 0.001347613643 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-222.308100000000 -0.000019150537 0.000021422618 0.000108788259 -0.000093999983 0.000018275227 -222.606400000000 -0.000020718037 0.000024389961 0.000103014548 -0.000091154049 0.000019769876 -222.904900000000 -0.000022206784 0.000027260617 0.000096913784 -0.000088004294 0.000021189557 -223.203600000000 -0.000023612005 0.000030025052 0.000090508572 -0.000084562877 0.000022529708 -223.502500000000 -0.000024929235 0.000032674141 0.000083822456 -0.000080842917 0.000023786062 -223.801600000000 -0.000026154333 0.000035199194 0.000076879832 -0.000076858441 0.000024954661 -224.100900000000 -0.000027283497 0.000037591987 0.000069705861 -0.000072624335 0.000026031865 -224.400400000000 -0.000028313271 0.000039844786 0.000062326376 -0.000068156284 0.000027014367 -224.700100000000 -0.000029240556 0.000041950375 0.000054767794 -0.000063470720 0.000027899202 -225.000000000000 -0.000030062623 0.000043902076 0.000047057020 -0.000058584760 0.000028683752 diff --git a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/6/ORBITAL_RESULTS.txt b/tools/SIAB/example1_Si_DZP_SA/14_Si_100/6/ORBITAL_RESULTS.txt deleted file mode 100644 index c2b85b0d338..00000000000 --- a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/6/ORBITAL_RESULTS.txt +++ /dev/null @@ -1,114 +0,0 @@ - - - AUTHOR : Mohan Chen - StartDate : 2009-4-01 - LastModify: 2012-6-27 - LOCATION : LQCC, Hefei, China - EMAIL : mohan@mail.ustc.edu.cn - Description : Calculate the coefficients C4 of f(r) in Spherical Bessel Basis J(qr). - Formula : C4 = integral(r)[ f(r)*jl(qr)*r^{2} ]dr - P.S. : We default consider f(r) read from file is in the form : ( f(r) * r ). - - - - 100 Energy cutoff(Hartree.). - 6 rcut (a.u.) - 19 eigenvalue number( sqrt(ecut*2)*rcut/PI ). - 1e-12 tolerence to calculate eigenvalue. - 1 Number of atom types. - Si Atom Label. - 2 Number of atoms. - 1 start band index. - 4 ended band index. - - - - 2 kinds of structures. -Average Spillage Value - 1 1.446788e-02 - 2 6.614675e-03 -StructureIndex 1 - 1 1.467542e-02 - 2 6.174666e-03 -StructureIndex 2 - 1 1.426033e-02 - 2 7.054685e-03 - - - - 0.001 Start temperature (Kelvin) for spillage minimization. - 0.8 Decreasing rate of temperature. - 50 Number of different temperature (for spillage). - 600 Number of steps for each temperature (for spillage). - 0.1 Start temperature (Kelvin) for kinetical energy minimization. - 0.8 Decreasing rate of temperature. - 40 Number of different temperature (for kinetical). - 600 Number of steps for each temperature (for kineitcal). - - - - 5 Total number of radial orbitals. - Type L Zeta-Orbital - 1 0 1 - 2.671818410405254e-01 2.639635481305423e-01 3.654655326025977e-02 -1.393141899562940e-01 - -1.332800692736535e-01 -1.218369658522750e-01 -5.352439625261854e-02 -4.150257167044601e-02 - 6.482886830735122e-03 -1.186417746666379e-02 1.472929179438313e-02 -1.217968128081506e-02 - 1.221315706654628e-02 -1.415928421330641e-02 1.161034446687769e-02 -1.367767100497554e-02 - 1.287055315749538e-02 -1.416639002040196e-02 1.925343683979330e-02 - Type L Zeta-Orbital - 1 0 2 - -2.486836416777246e-01 3.244502184962784e-01 -5.391684427541320e-02 -1.939442533895586e-01 - -1.124307824938459e-01 -2.189593670287987e-02 -3.673080721887352e-02 1.078149185994812e-02 - -8.686888038160990e-03 1.044864456891550e-02 -7.438658054484707e-04 3.029245062723328e-03 - -2.185794944203004e-03 4.277206538365491e-03 -4.043103058935834e-03 6.793093910043365e-03 - -7.531494758802329e-04 2.135833915586594e-04 -2.813548707933818e-03 - Type L Zeta-Orbital - 1 1 1 - 3.819462600128150e-01 3.335497862620607e-01 2.413886051612642e-01 3.381738299181136e-02 - 6.234958197363583e-02 -4.442561899148823e-02 4.134267507165530e-02 -4.797943736455189e-02 - 4.731038475841053e-02 -4.859282469507194e-02 4.983169876387909e-02 -5.128458632025935e-02 - 5.324300469572594e-02 -5.395173679199275e-02 5.587814717508969e-02 -5.960127142043216e-02 - 6.404003224892038e-02 -7.144678672550116e-02 1.821599420598302e-01 - Type L Zeta-Orbital - 1 1 2 - -2.929651686746850e-01 4.667782358088314e-01 3.528067772332215e-01 3.112038815114124e-01 - -1.247971184705909e-01 1.001610773139408e-01 -8.007936507009833e-02 2.769904526744162e-02 - -4.853297706868390e-02 2.304941356136815e-02 -1.969404996457882e-02 2.270439543954947e-02 - -1.337282520947411e-02 6.183228165779607e-03 -1.202743415440069e-02 8.271950682284616e-03 - -5.179732233384095e-03 7.453806800424067e-03 -4.925686352121672e-03 - Type L Zeta-Orbital - 1 2 1 - -2.508423376958395e-01 -6.374299201602224e-01 -5.436578804864265e-01 -3.843532348830056e-01 - -2.144532394008138e-01 -2.206584031891887e-01 -1.346168220442795e-01 -1.169614847468718e-01 - -5.879195314379271e-02 -7.049996306028426e-02 -2.034288678190424e-02 -3.282729080912974e-02 - -4.268528352621721e-03 -1.816662346736894e-02 6.459071872820991e-03 -7.649144372379177e-03 - 1.003236378223841e-02 -1.075849564785553e-02 -2.208474893114197e-03 - - - - 2 Total number of orbitals optimized levels. -Bands start from 0 -Bands ended at 4 -Optimized bands number 4 -Spillage per band is 2.500000000000000e-01 - -Fill Left Hilbert space of each band(average) by LCAO for Level 1 -BANDS New Fill Total Fill Left Spillage - 1 2.4708304395e-01 2.4708304395e-01 2.9169560457e-03 - 2 2.4893940332e-01 2.4893940332e-01 1.0605966804e-03 - 3 2.4475483666e-01 2.4475483666e-01 5.2451633399e-03 - 4 2.4475483688e-01 2.4475483688e-01 5.2451631237e-03 -New Fill Contribution = 9.8553212081e-01 -Total Fill Contribution = 9.8553212081e-01 -Left spillage = 1.4467879190e-02 - -Fill Left Hilbert space of each band(average) by LCAO for Level 2 -BANDS New Fill Total Fill Left Spillage - 1 2.6256373523e-03 2.4970868131e-01 2.9131869339e-04 - 2 3.4412819381e-04 2.4928353151e-01 7.1646848661e-04 - 3 2.4417498657e-03 2.4719658653e-01 2.8034134742e-03 - 4 2.4416883717e-03 2.4719652525e-01 2.8034747520e-03 -New Fill Contribution = 7.8532037834e-03 -Total Fill Contribution = 9.9338532459e-01 -Left spillage = 6.6146754062e-03 - \ No newline at end of file diff --git a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/6/running_1.txt b/tools/SIAB/example1_Si_DZP_SA/14_Si_100/6/running_1.txt deleted file mode 100644 index 3308e1e9aaf..00000000000 --- a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/6/running_1.txt +++ /dev/null @@ -1,4431 +0,0 @@ - ATTENTION! YOU SELECT THE BANDS: - BANDS_START=1 BANDS_END=4 - ATTENTION! YOU SELECT BLOCK_NE=100 - ALSO BLOCK_NE_MIN=0 - [STRNUM] = 2 - [FILE] = ../Si-6-1.8.20.dat - [LAT0] = 20 - [a1] = 1, 0, 0 - [a2] = 0, 1, 0 - [a3] = 0, 0, 1 - [NTYPE] = 1 - [LABEL] = Si - [NA] = 2 - [POS] = 0, 0, 0 - [POS] = 0, 0, 0.170075 - [ECUT(Ry)] = 100 - [ECUT_JLQ(Ry)] = 100 - [RCUT(Bohr)] = 6 - [SMOOTH] = 1 - [SIGMA] = 0.1 - [TOLERENCE] = 1e-12 - [LMAXALL] = 2 - [NKSTOT] = 1 - [NBANDS] = 8 - [NWFCALL] = 18 - [NE] = 19 - [FILE] = ../Si-6-2.0.20.dat - [NKS] = 1 - Kx/Ky/Kz/Kweight - 0 0 0 1 - NKS=1 - DIMENSION OF Q= - [NKS] = 1 - [NBANDS] = 8 - [NWFCALL] = 18 - [NE] = 19 - USE Q and S matrix - Kx/Ky/Kz/Kweight - 0 0 0 1 - NKS=1 - DIMENSION OF Q= - [NKS] = 1 - [NBANDS] = 8 - [NWFCALL] = 18 - [NE] = 19 - USE Q and S matrix - [nlevel] = 2 - - >>>>> Level=1 - id=14 na=2 lmax=1 - L=0 Zeta=1 fain(FULL/AVERAGE)=f start_n(0)=1 - L=1 Zeta=1 fain(FULL/AVERAGE)=f start_n(1)=1 - - >>>>> Level=2 - id=14 na=2 lmax=2 - L=0 Zeta=1 fain(FULL/AVERAGE)=f start_n(0)=2 - L=1 Zeta=1 fain(FULL/AVERAGE)=f start_n(1)=2 - L=2 Zeta=1 fain(FULL/AVERAGE)=f start_n(2)=1 - Type=1 L=0 Zeta=2 - Type=1 L=1 Zeta=2 - Type=1 L=2 Zeta=1 - N Zeta(including all atom species) = 5 - [ntype] = 1 - [lmax] = 2 - [nmax] = 2 - [ecut(Ry)] = 100 - [ecut_jlq(Ry)] = 100 - [rcut(Bohr)] = 6 - [enumber] = 19 - [enumber_jlq] = 19 - [tolerence] = 1e-12 - - Init C4: T=1 L=0 N=0 - 0.840188 0.394383 0.783099 0.79844 - 0.911647 0.197551 0.335223 0.76823 - 0.277775 0.55397 0.477397 0.628871 - 0.364784 0.513401 0.95223 0.916195 - 0.635712 0.717297 0.141603 - Init C4: T=1 L=0 N=1 - 0.606969 0.0163006 0.242887 0.137232 - 0.804177 0.156679 0.400944 0.12979 - 0.108809 0.998925 0.218257 0.512932 - 0.839112 0.61264 0.296032 0.637552 - 0.524287 0.493583 0.972775 - Init C4: T=1 L=1 N=0 - 0.292517 0.771358 0.526745 0.769914 - 0.400229 0.891529 0.283315 0.352458 - 0.807725 0.919026 0.0697553 0.949327 - 0.525995 0.0860558 0.192214 0.663227 - 0.890233 0.348893 0.0641713 - Init C4: T=1 L=1 N=1 - 0.020023 0.457702 0.0630958 0.23828 - 0.970634 0.902208 0.85092 0.266666 - 0.53976 0.375207 0.760249 0.512535 - 0.667724 0.531606 0.0392803 0.437638 - 0.931835 0.93081 0.720952 - Init C4: T=1 L=2 N=0 - 0.284293 0.738534 0.639979 0.354049 - 0.687861 0.165974 0.440105 0.880075 - 0.829201 0.330337 0.228968 0.893372 - 0.35036 0.68667 0.956468 0.58864 - 0.657304 0.858676 0.43956 - Init C4: T=1 L=2 N=1 - 0.92397 0.398437 0.814767 0.684219 - 0.910972 0.482491 0.215825 0.950252 - 0.920128 0.14766 0.881062 0.641081 - 0.431953 0.619596 0.281059 0.786002 - 0.307458 0.447034 0.226107 - Coefficients init done. - - begin read in Metropolis parameter. - - Metropolis init done. - - - =================================================== - level = 1 - =================================================== - - ---> SpillageTemp 1 - Temperature 0.001 -STEPS SPILLAGE UPDATES - 1 0.3973940185 28 - 51 0.0378630770 36 - 101 0.0330183579 36 - 151 0.0258932998 35 - 201 0.0213333808 36 - 251 0.0265124181 37 - 301 0.0268084231 32 - 351 0.0364861143 36 - 401 0.0314718539 33 - 451 0.0267528459 33 - 501 0.0254055843 35 - 551 0.0213285625 34 - - ---> SpillageTemp 2 - Temperature 0.0008000000 -STEPS SPILLAGE UPDATES - 1 0.0212530419 35 - 51 0.0274623909 37 - 101 0.0279004020 32 - 151 0.0281606197 36 - 201 0.0240719194 33 - 251 0.0267952622 36 - 301 0.0224268151 34 - 351 0.0233729364 35 - 401 0.0235793760 36 - 451 0.0243411076 35 - 501 0.0325586368 35 - 551 0.0219663534 36 - - ---> SpillageTemp 3 - Temperature 0.0006400000 -STEPS SPILLAGE UPDATES - 1 0.0234378298 38 - 51 0.0210640230 36 - 101 0.0238392314 30 - 151 0.0247448677 33 - 201 0.0208521131 30 - 251 0.0256970249 33 - 301 0.0210535219 32 - 351 0.0230621871 33 - 401 0.0235968197 30 - 451 0.0249123535 33 - 501 0.0214189851 29 - 551 0.0247438995 34 - - ---> SpillageTemp 4 - Temperature 0.0005120000 -STEPS SPILLAGE UPDATES - 1 0.0194836689 34 - 51 0.0218681790 36 - 101 0.0185282271 34 - 151 0.0229797147 35 - 201 0.0215516525 29 - 251 0.0208108412 36 - 301 0.0194432187 30 - 351 0.0237529020 31 - 401 0.0206121089 29 - 451 0.0229898299 30 - 501 0.0235031097 32 - 551 0.0221503088 37 - - ---> SpillageTemp 5 - Temperature 0.0004096000 -STEPS SPILLAGE UPDATES - 1 0.0189995843 33 - 51 0.0201372582 34 - 101 0.0194621652 33 - 151 0.0212620101 31 - 201 0.0179875177 35 - 251 0.0184965488 35 - 301 0.0216353512 31 - 351 0.0210884695 32 - 401 0.0191333619 32 - 451 0.0212456614 35 - 501 0.0221096111 33 - 551 0.0209128104 36 - - ---> SpillageTemp 6 - Temperature 0.0003276800 -STEPS SPILLAGE UPDATES - 1 0.0215699331 35 - 51 0.0186842074 35 - 101 0.0197969812 35 - 151 0.0197753969 33 - 201 0.0198819580 32 - 251 0.0192421365 32 - 301 0.0191344185 31 - 351 0.0196968784 36 - 401 0.0197274352 32 - 451 0.0183406108 32 - 501 0.0197854613 25 - 551 0.0183850652 30 - - ---> SpillageTemp 7 - Temperature 0.0002621440 -STEPS SPILLAGE UPDATES - 1 0.0199230487 34 - 51 0.0206649701 35 - 101 0.0182945716 28 - 151 0.0195610370 30 - 201 0.0200337563 29 - 251 0.0188234860 29 - 301 0.0170937563 31 - 351 0.0180387013 30 - 401 0.0183941547 30 - 451 0.0191338252 29 - 501 0.0173638592 30 - 551 0.0165213579 32 - - ---> SpillageTemp 8 - Temperature 0.0002097152 -STEPS SPILLAGE UPDATES - 1 0.0185882596 33 - 51 0.0173508896 34 - 101 0.0174710627 25 - 151 0.0182901993 31 - 201 0.0177745538 26 - 251 0.0181867805 30 - 301 0.0168252952 23 - 351 0.0168066178 28 - 401 0.0182281167 25 - 451 0.0178809395 28 - 501 0.0174936730 26 - 551 0.0187933063 31 - - ---> SpillageTemp 9 - Temperature 0.0001677722 -STEPS SPILLAGE UPDATES - 1 0.0167612284 26 - 51 0.0181233180 32 - 101 0.0160642916 29 - 151 0.0179016747 26 - 201 0.0176435704 22 - 251 0.0173215340 27 - 301 0.0161641596 27 - 351 0.0169015802 25 - 401 0.0156222821 19 - 451 0.0178231546 17 - 501 0.0170615937 18 - 551 0.0177447353 20 - - ---> SpillageTemp 10 - Temperature 0.0001342177 -STEPS SPILLAGE UPDATES - 1 0.0167513113 17 - 51 0.0172324742 22 - 101 0.0170993898 19 - 151 0.0159330670 26 - 201 0.0165832683 27 - 251 0.0163850273 23 - 301 0.0164938659 20 - 351 0.0162057034 20 - 401 0.0170066757 20 - 451 0.0163387502 18 - 501 0.0172174408 19 - 551 0.0173507048 17 - - ---> SpillageTemp 11 - Temperature 0.0001073742 -STEPS SPILLAGE UPDATES - 1 0.0165636317 18 - 51 0.0165103127 21 - 101 0.0161164040 18 - 151 0.0161147238 20 - 201 0.0164263535 13 - 251 0.0166004253 22 - 301 0.0162369138 10 - 351 0.0158466690 14 - 401 0.0164504219 14 - 451 0.0157299025 17 - 501 0.0171379985 11 - 551 0.0157811544 21 - - ---> SpillageTemp 12 - Temperature 0.0000858993 -STEPS SPILLAGE UPDATES - 1 0.0166248045 23 - 51 0.0158714127 16 - 101 0.0157066022 16 - 151 0.0158791219 12 - 201 0.0162365168 10 - 251 0.0160802913 23 - 301 0.0161380945 18 - 351 0.0162350199 12 - 401 0.0152523993 11 - 451 0.0164154942 14 - 501 0.0160528592 15 - 551 0.0158290226 10 - - ---> SpillageTemp 13 - Temperature 0.0000687195 -STEPS SPILLAGE UPDATES - 1 0.0148318544 12 - 51 0.0160665012 22 - 101 0.0151366771 13 - 151 0.0151714092 16 - 201 0.0154579677 16 - 251 0.0151381945 11 - 301 0.0157729354 14 - 351 0.0158767410 15 - 401 0.0154724946 9 - 451 0.0155900863 12 - 501 0.0156862094 17 - 551 0.0158269451 14 - - ---> SpillageTemp 14 - Temperature 0.0000549756 -STEPS SPILLAGE UPDATES - 1 0.0158170392 16 - 51 0.0148771202 18 - 101 0.0155033077 18 - 151 0.0152672820 15 - 201 0.0155859401 15 - 251 0.0151169940 13 - 301 0.0150306839 9 - 351 0.0149696218 10 - 401 0.0150098880 12 - 451 0.0151093436 12 - 501 0.0154496498 15 - 551 0.0157296233 15 - - ---> SpillageTemp 15 - Temperature 0.0000439805 -STEPS SPILLAGE UPDATES - 1 0.0153983854 15 - 51 0.0151067340 14 - 101 0.0152036344 11 - 151 0.0151343278 14 - 201 0.0150510482 15 - 251 0.0148821860 21 - 301 0.0150977406 10 - 351 0.0150527663 16 - 401 0.0151835477 13 - 451 0.0152521287 11 - 501 0.0149783184 10 - 551 0.0150983215 13 - - ---> SpillageTemp 16 - Temperature 0.0000351844 -STEPS SPILLAGE UPDATES - 1 0.0151595534 9 - 51 0.0148423505 13 - 101 0.0145695571 20 - 151 0.0149460155 19 - 201 0.0150223127 15 - 251 0.0149266669 16 - 301 0.0149561190 11 - 351 0.0149249774 15 - 401 0.0150476808 12 - 451 0.0151308466 10 - 501 0.0151445015 16 - 551 0.0150916060 19 - - ---> SpillageTemp 17 - Temperature 0.0000281475 -STEPS SPILLAGE UPDATES - 1 0.0148678834 13 - 51 0.0148120041 16 - 101 0.0150330283 14 - 151 0.0149566454 10 - 201 0.0147053985 15 - 251 0.0147067371 8 - 301 0.0148359499 11 - 351 0.0147513052 12 - 401 0.0148437570 10 - 451 0.0146838405 15 - 501 0.0148138225 10 - 551 0.0146792456 18 - - ---> SpillageTemp 18 - Temperature 0.0000225180 -STEPS SPILLAGE UPDATES - 1 0.0147786144 16 - 51 0.0146758273 14 - 101 0.0147880828 7 - 151 0.0145901380 12 - 201 0.0147567595 15 - 251 0.0145700027 11 - 301 0.0146167225 8 - 351 0.0147681569 15 - 401 0.0146073817 16 - 451 0.0147513931 12 - 501 0.0149262055 12 - 551 0.0147137679 12 - - ---> SpillageTemp 19 - Temperature 0.0000180144 -STEPS SPILLAGE UPDATES - 1 0.0147875548 15 - 51 0.0146355711 11 - 101 0.0145328718 7 - 151 0.0146716256 9 - 201 0.0145752875 10 - 251 0.0146483884 12 - 301 0.0147512012 11 - 351 0.0147587506 10 - 401 0.0147197110 12 - 451 0.0147109435 6 - 501 0.0146541268 13 - 551 0.0146974763 15 - - ---> SpillageTemp 20 - Temperature 0.0000144115 -STEPS SPILLAGE UPDATES - 1 0.0146498314 11 - 51 0.0145561630 11 - 101 0.0146293799 10 - 151 0.0145909287 12 - 201 0.0146582078 11 - 251 0.0147089648 17 - 301 0.0145791564 11 - 351 0.0145869584 12 - 401 0.0146055984 15 - 451 0.0145863651 11 - 501 0.0145517812 12 - 551 0.0146309085 14 - - ---> SpillageTemp 21 - Temperature 0.0000115292 -STEPS SPILLAGE UPDATES - 1 0.0146231683 10 - 51 0.0144519311 8 - 101 0.0145147726 11 - 151 0.0145007652 11 - 201 0.0145785234 8 - 251 0.0144508597 10 - 301 0.0145879013 13 - 351 0.0144654870 12 - 401 0.0145433876 9 - 451 0.0145219994 13 - 501 0.0144559887 12 - 551 0.0144999824 15 - - ---> SpillageTemp 22 - Temperature 0.0000092234 -STEPS SPILLAGE UPDATES - 1 0.0145310649 9 - 51 0.0144700121 6 - 101 0.0146193524 15 - 151 0.0144965812 18 - 201 0.0144680276 12 - 251 0.0145217181 9 - 301 0.0144835104 14 - 351 0.0144900164 10 - 401 0.0145127590 14 - 451 0.0144822808 10 - 501 0.0145105841 12 - 551 0.0144873123 15 - - ---> SpillageTemp 23 - Temperature 0.0000073787 -STEPS SPILLAGE UPDATES - 1 0.0144790842 15 - 51 0.0144600532 10 - 101 0.0144875822 13 - 151 0.0144880131 11 - 201 0.0144265761 11 - 251 0.0145374902 15 - 301 0.0144511466 9 - 351 0.0144273603 11 - 401 0.0144706706 16 - 451 0.0144438739 11 - 501 0.0144198122 14 - 551 0.0145468240 13 - - ---> SpillageTemp 24 - Temperature 0.0000059030 -STEPS SPILLAGE UPDATES - 1 0.0144832572 9 - 51 0.0144131966 6 - 101 0.0144299134 10 - 151 0.0144364698 13 - 201 0.0144499236 10 - 251 0.0144459590 9 - 301 0.0144486768 15 - 351 0.0144357847 9 - 401 0.0144704378 15 - 451 0.0144583998 12 - 501 0.0144364575 11 - 551 0.0144491594 7 - - ---> SpillageTemp 25 - Temperature 0.0000047224 -STEPS SPILLAGE UPDATES - 1 0.0144500429 12 - 51 0.0144112899 11 - 101 0.0144446278 10 - 151 0.0143917763 13 - 201 0.0144457122 15 - 251 0.0144399672 13 - 301 0.0143975610 12 - 351 0.0143772995 12 - 401 0.0143966595 12 - 451 0.0144328516 13 - 501 0.0143910649 16 - 551 0.0143737877 11 - - ---> SpillageTemp 26 - Temperature 0.0000037779 -STEPS SPILLAGE UPDATES - 1 0.0143791270 6 - 51 0.0143959127 5 - 101 0.0143631331 12 - 151 0.0143795589 11 - 201 0.0143930722 12 - 251 0.0144016923 10 - 301 0.0143998688 9 - 351 0.0143872030 13 - 401 0.0144034525 11 - 451 0.0144103726 8 - 501 0.0143802138 9 - 551 0.0143739706 13 - - ---> SpillageTemp 27 - Temperature 0.0000030223 -STEPS SPILLAGE UPDATES - 1 0.0143966875 13 - 51 0.0143812447 10 - 101 0.0144042335 14 - 151 0.0143699454 16 - 201 0.0144211256 13 - 251 0.0143663447 13 - 301 0.0143716132 8 - 351 0.0143810533 15 - 401 0.0144168806 13 - 451 0.0143866878 14 - 501 0.0143542575 6 - 551 0.0143935120 10 - - ---> SpillageTemp 28 - Temperature 0.0000024179 -STEPS SPILLAGE UPDATES - 1 0.0143828655 8 - 51 0.0143558175 11 - 101 0.0143736208 14 - 151 0.0143756749 14 - 201 0.0143523074 14 - 251 0.0143584054 11 - 301 0.0143737566 12 - 351 0.0143838100 15 - 401 0.0143722258 15 - 451 0.0143557163 9 - 501 0.0143675001 14 - 551 0.0143704401 14 - - ---> SpillageTemp 29 - Temperature 0.0000019343 -STEPS SPILLAGE UPDATES - 1 0.0143729869 9 - 51 0.0143612882 10 - 101 0.0143692273 19 - 151 0.0143542204 13 - 201 0.0143538016 9 - 251 0.0143688176 6 - 301 0.0143552833 9 - 351 0.0143510820 16 - 401 0.0143585486 14 - 451 0.0143672492 8 - 501 0.0143617016 10 - 551 0.0143538574 8 - - ---> SpillageTemp 30 - Temperature 0.0000015474 -STEPS SPILLAGE UPDATES - 1 0.0143490307 12 - 51 0.0143531910 13 - 101 0.0143527508 12 - 151 0.0143511458 6 - 201 0.0143635082 10 - 251 0.0143654242 12 - 301 0.0143469836 15 - 351 0.0143652098 15 - 401 0.0143497310 7 - 451 0.0143385834 8 - 501 0.0143412474 13 - 551 0.0143627658 12 - - ---> SpillageTemp 31 - Temperature 0.0000012379 -STEPS SPILLAGE UPDATES - 1 0.0143554492 12 - 51 0.0143477989 12 - 101 0.0143485066 15 - 151 0.0143497499 9 - 201 0.0143491772 11 - 251 0.0143469292 10 - 301 0.0143507847 14 - 351 0.0143482153 12 - 401 0.0143481866 7 - 451 0.0143470506 11 - 501 0.0143470296 9 - 551 0.0143374555 10 - - ---> SpillageTemp 32 - Temperature 0.0000009904 -STEPS SPILLAGE UPDATES - 1 0.0143459979 15 - 51 0.0143522682 15 - 101 0.0143376033 12 - 151 0.0143393739 11 - 201 0.0143503582 14 - 251 0.0143424599 5 - 301 0.0143368369 11 - 351 0.0143383790 10 - 401 0.0143495108 4 - 451 0.0143407560 11 - 501 0.0143441189 9 - 551 0.0143537088 15 - - ---> SpillageTemp 33 - Temperature 0.0000007923 -STEPS SPILLAGE UPDATES - 1 0.0143444744 8 - 51 0.0143393046 9 - 101 0.0143311257 10 - 151 0.0143346634 13 - 201 0.0143389124 11 - 251 0.0143384058 16 - 301 0.0143378505 6 - 351 0.0143360903 14 - 401 0.0143315315 9 - 451 0.0143452249 14 - 501 0.0143433377 19 - 551 0.0143394172 11 - - ---> SpillageTemp 34 - Temperature 0.0000006338 -STEPS SPILLAGE UPDATES - 1 0.0143346206 8 - 51 0.0143343645 9 - 101 0.0143373669 9 - 151 0.0143337208 11 - 201 0.0143351177 12 - 251 0.0143344174 11 - 301 0.0143320907 13 - 351 0.0143373302 11 - 401 0.0143361046 12 - 451 0.0143414190 9 - 501 0.0143355732 13 - 551 0.0143346552 13 - - ---> SpillageTemp 35 - Temperature 0.0000005071 -STEPS SPILLAGE UPDATES - 1 0.0143353479 11 - 51 0.0143349072 7 - 101 0.0143314659 8 - 151 0.0143326228 14 - 201 0.0143350320 8 - 251 0.0143315687 15 - 301 0.0143323802 14 - 351 0.0143312298 10 - 401 0.0143314476 9 - 451 0.0143338963 6 - 501 0.0143333467 15 - 551 0.0143328339 7 - - ---> SpillageTemp 36 - Temperature 0.0000004056 -STEPS SPILLAGE UPDATES - 1 0.0143335806 10 - 51 0.0143286746 6 - 101 0.0143309454 13 - 151 0.0143292599 14 - 201 0.0143280362 8 - 251 0.0143313189 14 - 301 0.0143317010 12 - 351 0.0143310835 8 - 401 0.0143324394 8 - 451 0.0143297300 9 - 501 0.0143303377 11 - 551 0.0143296317 12 - - ---> SpillageTemp 37 - Temperature 0.0000003245 -STEPS SPILLAGE UPDATES - 1 0.0143333481 11 - 51 0.0143306582 13 - 101 0.0143271082 11 - 151 0.0143301502 12 - 201 0.0143298014 16 - 251 0.0143304801 11 - 301 0.0143300607 12 - 351 0.0143287101 11 - 401 0.0143304986 15 - 451 0.0143326826 15 - 501 0.0143304937 7 - 551 0.0143297152 10 - - ---> SpillageTemp 38 - Temperature 0.0000002596 -STEPS SPILLAGE UPDATES - 1 0.0143298346 12 - 51 0.0143278759 10 - 101 0.0143306066 11 - 151 0.0143287625 12 - 201 0.0143277979 8 - 251 0.0143279046 11 - 301 0.0143304766 13 - 351 0.0143284980 8 - 401 0.0143290388 10 - 451 0.0143276787 13 - 501 0.0143280060 10 - 551 0.0143288076 12 - - ---> SpillageTemp 39 - Temperature 0.0000002077 -STEPS SPILLAGE UPDATES - 1 0.0143276553 10 - 51 0.0143258834 6 - 101 0.0143278922 19 - 151 0.0143288450 11 - 201 0.0143277317 13 - 251 0.0143289874 10 - 301 0.0143291219 14 - 351 0.0143272489 9 - 401 0.0143284264 11 - 451 0.0143280313 11 - 501 0.0143276072 10 - 551 0.0143270763 11 - - ---> SpillageTemp 40 - Temperature 0.0000001662 -STEPS SPILLAGE UPDATES - 1 0.0143297380 10 - 51 0.0143264233 16 - 101 0.0143283199 9 - 151 0.0143268006 16 - 201 0.0143265358 8 - 251 0.0143285851 13 - 301 0.0143274675 10 - 351 0.0143274515 14 - 401 0.0143275082 12 - 451 0.0143285328 11 - 501 0.0143271111 10 - 551 0.0143274238 9 - - ---> SpillageTemp 41 - Temperature 0.0000001329 -STEPS SPILLAGE UPDATES - 1 0.0143273187 11 - 51 0.0143265032 11 - 101 0.0143270745 13 - 151 0.0143279193 15 - 201 0.0143258682 12 - 251 0.0143262649 10 - 301 0.0143260926 6 - 351 0.0143262819 8 - 401 0.0143263497 14 - 451 0.0143263891 13 - 501 0.0143263104 15 - 551 0.0143262159 15 - - ---> SpillageTemp 42 - Temperature 0.0000001063 -STEPS SPILLAGE UPDATES - 1 0.0143262826 3 - 51 0.0143264283 9 - 101 0.0143265638 12 - 151 0.0143267418 11 - 201 0.0143266975 10 - 251 0.0143262841 17 - 301 0.0143267568 9 - 351 0.0143259328 9 - 401 0.0143254127 9 - 451 0.0143264912 11 - 501 0.0143263371 12 - 551 0.0143261640 9 - - ---> SpillageTemp 43 - Temperature 0.0000000851 -STEPS SPILLAGE UPDATES - 1 0.0143254572 8 - 51 0.0143260202 10 - 101 0.0143252921 13 - 151 0.0143252926 11 - 201 0.0143259409 13 - 251 0.0143252916 16 - 301 0.0143256189 10 - 351 0.0143253471 14 - 401 0.0143251837 13 - 451 0.0143254680 7 - 501 0.0143253534 12 - 551 0.0143263322 12 - - ---> SpillageTemp 44 - Temperature 0.0000000681 -STEPS SPILLAGE UPDATES - 1 0.0143253598 12 - 51 0.0143254172 12 - 101 0.0143250265 9 - 151 0.0143253366 14 - 201 0.0143254560 9 - 251 0.0143250780 9 - 301 0.0143254001 8 - 351 0.0143257064 13 - 401 0.0143252906 15 - 451 0.0143252987 8 - 501 0.0143254267 11 - 551 0.0143255787 12 - - ---> SpillageTemp 45 - Temperature 0.0000000544 -STEPS SPILLAGE UPDATES - 1 0.0143250329 15 - 51 0.0143251406 8 - 101 0.0143250350 8 - 151 0.0143250087 12 - 201 0.0143249225 12 - 251 0.0143252944 6 - 301 0.0143254086 11 - 351 0.0143255326 10 - 401 0.0143251984 12 - 451 0.0143249770 14 - 501 0.0143252922 11 - 551 0.0143250309 12 - - ---> SpillageTemp 46 - Temperature 0.0000000436 -STEPS SPILLAGE UPDATES - 1 0.0143251864 10 - 51 0.0143247131 11 - 101 0.0143250199 9 - 151 0.0143250376 7 - 201 0.0143250070 13 - 251 0.0143250797 11 - 301 0.0143249200 12 - 351 0.0143250668 8 - 401 0.0143251095 9 - 451 0.0143251800 12 - 501 0.0143249805 10 - 551 0.0143247768 14 - - ---> SpillageTemp 47 - Temperature 0.0000000348 -STEPS SPILLAGE UPDATES - 1 0.0143253627 10 - 51 0.0143249249 6 - 101 0.0143247889 15 - 151 0.0143250495 13 - 201 0.0143250927 9 - 251 0.0143247876 11 - 301 0.0143250814 10 - 351 0.0143249409 14 - 401 0.0143247373 12 - 451 0.0143247680 7 - 501 0.0143249265 11 - 551 0.0143248931 6 - - ---> SpillageTemp 48 - Temperature 0.0000000279 -STEPS SPILLAGE UPDATES - 1 0.0143246827 9 - 51 0.0143246523 11 - 101 0.0143245202 10 - 151 0.0143248387 14 - 201 0.0143247454 11 - 251 0.0143248589 12 - 301 0.0143247436 15 - 351 0.0143246550 15 - 401 0.0143245273 9 - 451 0.0143249264 9 - 501 0.0143250022 10 - 551 0.0143246437 7 - - ---> SpillageTemp 49 - Temperature 0.0000000223 -STEPS SPILLAGE UPDATES - 1 0.0143244865 7 - 51 0.0143245393 9 - 101 0.0143246494 14 - 151 0.0143245095 11 - 201 0.0143245545 11 - 251 0.0143245321 13 - 301 0.0143245779 11 - 351 0.0143246629 11 - 401 0.0143245257 10 - 451 0.0143246899 13 - 501 0.0143245521 11 - 551 0.0143246101 15 - - ---> SpillageTemp 50 - Temperature 0.0000000178 -STEPS SPILLAGE UPDATES - 1 0.0143247117 10 - 51 0.0143244465 11 - 101 0.0143246020 8 - 151 0.0143247089 15 - 201 0.0143244121 9 - 251 0.0143245390 14 - 301 0.0143246171 10 - 351 0.0143244521 8 - 401 0.0143245306 11 - 451 0.0143245853 7 - 501 0.0143245749 12 - 551 0.0143245161 11 - - - Spillage at final temperature 0.0143246390 - Orbital 1 Initial E_kin 6.3092166726 - Orbital 2 Initial E_kin 18.4781899692 - 1s 0.631 6.3818922423 - 1p 1.848e+00 18.6411991907 - Notice: Change temperature of orbital 1 to 2.119612987 - Notice: Change temperature of orbital 2 to 2.119612987 - 51s 2.120e+00 5.8664139980 - 51p 2.120e+00 20.9594451675 - 101s 2.120e+00 6.1008513437 - 101p 2.120e+00 19.4265219979 - 151s 2.120e+00 7.4266113147 - 151p 2.120e+00 10.0084005423 - 201s 2.120e+00 6.5695174830 - 201p 2.120e+00 14.1779234119 - 251s 2.120e+00 6.2904010909 - 251p 2.120e+00 17.2641895992 - 301s 2.120e+00 7.8361947835 - 301p 2.120e+00 12.9835498950 - 351s 2.120e+00 6.9108195423 - 351p 2.120e+00 14.3436929684 - 401s 2.120e+00 6.2374022105 - 401p 2.120e+00 16.2548721880 - 451s 2.120e+00 6.5839000911 - 451p 2.120e+00 11.7516737121 - 501s 2.120e+00 5.9014908851 - 501p 2.120e+00 15.0501550624 - 551s 2.120e+00 5.8219679913 - 551p 2.120e+00 12.9453469428 - Temperature for orbital 1 = 1.69569 - Temperature for orbital 2 = 1.69569 - new kappa=1.01 - 1s 1.696e+00 7.6853560231 - 1p 1.696e+00 16.5637809189 - 51s 1.696e+00 6.7227019859 - 51p 1.696e+00 15.8318866183 - 101s 1.696e+00 5.6680338754 - 101p 1.696e+00 11.1595547241 - 151s 1.696e+00 6.4491980846 - 151p 1.696e+00 14.0453269884 - 201s 1.696e+00 5.5648989264 - 201p 1.696e+00 17.1677810303 - 251s 1.696e+00 5.8422387223 - 251p 1.696e+00 14.0038184787 - 301s 1.696e+00 7.0239690512 - 301p 1.696e+00 14.1745762676 - 351s 1.696e+00 7.3519401152 - 351p 1.696e+00 15.5504044640 - 401s 1.696e+00 6.5195868288 - 401p 1.696e+00 13.2073358473 - 451s 1.696e+00 6.6313194106 - 451p 1.696e+00 11.7518219054 - 501s 1.696e+00 6.2955602597 - 501p 1.696e+00 12.9249798288 - 551s 1.696e+00 6.1478263648 - 551p 1.696e+00 15.4290338524 - Temperature for orbital 1 = 1.35655 - Temperature for orbital 2 = 1.35655 - new kappa=1.01 - 1s 1.357e+00 5.8926290873 - 1p 1.357e+00 10.0790109000 - 51s 1.357e+00 7.0685531170 - 51p 1.357e+00 14.0213734493 - 101s 1.357e+00 5.4649393247 - 101p 1.357e+00 13.5959976940 - 151s 1.357e+00 6.2654767636 - 151p 1.357e+00 12.3288275119 - 201s 1.357e+00 6.1856197015 - 201p 1.357e+00 12.7638435732 - 251s 1.357e+00 6.8427642931 - 251p 1.357e+00 14.2076088645 - 301s 1.357e+00 5.5374295473 - 301p 1.357e+00 12.8138492985 - 351s 1.357e+00 5.5118240956 - 351p 1.357e+00 14.7634014770 - 401s 1.357e+00 6.7930500251 - 401p 1.357e+00 13.1849668026 - 451s 1.357e+00 6.4671230097 - 451p 1.357e+00 16.5400040683 - 501s 1.357e+00 6.0937844945 - 501p 1.357e+00 9.9458120455 - 551s 1.357e+00 6.9210081273 - 551p 1.357e+00 12.6893764026 - Temperature for orbital 1 = 1.08524 - Temperature for orbital 2 = 1.08524 - new kappa=1.01 - 1s 1.085e+00 5.6858109101 - 1p 1.085e+00 11.4820041341 - 51s 1.085e+00 6.0737941562 - 51p 1.085e+00 12.9612165362 - 101s 1.085e+00 5.9645623684 - 101p 1.085e+00 12.4315407926 - 151s 1.085e+00 5.2266499412 - 151p 1.085e+00 14.6589032464 - 201s 1.085e+00 6.4088260383 - 201p 1.085e+00 13.7577410416 - 251s 1.085e+00 6.0406147494 - 251p 1.085e+00 10.0159869400 - 301s 1.085e+00 5.2678133661 - 301p 1.085e+00 19.5191075890 - 351s 1.085e+00 5.7677847017 - 351p 1.085e+00 10.4059054610 - 401s 1.085e+00 6.1460111321 - 401p 1.085e+00 12.3324647802 - 451s 1.085e+00 6.2527105612 - 451p 1.085e+00 12.2041380201 - 501s 1.085e+00 7.6412980616 - 501p 1.085e+00 13.2767373966 - 551s 1.085e+00 6.3580959930 - 551p 1.085e+00 12.7487394831 - Temperature for orbital 1 = 0.868193 - Temperature for orbital 2 = 0.868193 - new kappa=1.01 - 1s 8.682e-01 6.3703626273 - 1p 8.682e-01 11.2493867375 - 51s 8.682e-01 6.5241379939 - 51p 8.682e-01 13.6968241686 - 101s 8.682e-01 5.7284988990 - 101p 8.682e-01 10.9625516100 - 151s 8.682e-01 6.6821216340 - 151p 8.682e-01 10.8493773133 - 201s 8.682e-01 5.8896226628 - 201p 8.682e-01 9.4830027947 - 251s 8.682e-01 6.4083137596 - 251p 8.682e-01 12.2485819801 - 301s 8.682e-01 5.9733696471 - 301p 8.682e-01 10.8113133330 - 351s 8.682e-01 6.5116791994 - 351p 8.682e-01 14.9207489167 - 401s 8.682e-01 5.8139626970 - 401p 8.682e-01 12.6505973042 - 451s 8.682e-01 6.1509949274 - 451p 8.682e-01 12.1849147108 - 501s 8.682e-01 6.9614378317 - 501p 8.682e-01 11.9276710228 - 551s 8.682e-01 6.7009017765 - 551p 8.682e-01 11.2572546305 - Temperature for orbital 1 = 0.694555 - Temperature for orbital 2 = 0.694555 - new kappa=1.01 - 1s 6.946e-01 5.6294646777 - 1p 6.946e-01 11.2713943268 - 51s 6.946e-01 5.2402953546 - 51p 6.946e-01 9.2978597249 - 101s 6.946e-01 6.1673835776 - 101p 6.946e-01 9.9425947507 - 151s 6.946e-01 6.3242051649 - 151p 6.946e-01 8.4051787812 - 201s 6.946e-01 5.8081058792 - 201p 6.946e-01 9.6842180710 - 251s 6.946e-01 5.8955137858 - 251p 6.946e-01 10.5438441870 - 301s 6.946e-01 7.5154608857 - 301p 6.946e-01 9.9002743828 - 351s 6.946e-01 6.3176396160 - 351p 6.946e-01 7.4160570099 - 401s 6.946e-01 9.3494023452 - 401p 6.946e-01 12.6797331808 - 451s 6.946e-01 6.5301323222 - 451p 6.946e-01 10.1697006535 - 501s 6.946e-01 5.8678629403 - 501p 6.946e-01 11.4857482786 - 551s 6.946e-01 6.4851567296 - 551p 6.946e-01 9.7918069049 - Temperature for orbital 1 = 0.555644 - Temperature for orbital 2 = 0.555644 - new kappa=1.01 - 1s 5.556e-01 6.0385489884 - 1p 5.556e-01 14.0041117253 - 51s 5.556e-01 5.2986603960 - 51p 5.556e-01 12.2054119192 - 101s 5.556e-01 6.8428589455 - 101p 5.556e-01 10.2420337964 - 151s 5.556e-01 6.0398585513 - 151p 5.556e-01 10.0437078302 - 201s 5.556e-01 5.8294434088 - 201p 5.556e-01 9.0158813019 - 251s 5.556e-01 5.8763456668 - 251p 5.556e-01 10.2407939143 - 301s 5.556e-01 5.9570297496 - 301p 5.556e-01 8.6922397870 - 351s 5.556e-01 5.9020094926 - 351p 5.556e-01 9.1896235899 - 401s 5.556e-01 5.4269475077 - 401p 5.556e-01 10.3305336449 - 451s 5.556e-01 5.8697191516 - 451p 5.556e-01 10.1313720781 - 501s 5.556e-01 6.4710069602 - 501p 5.556e-01 8.9194447053 - 551s 5.556e-01 6.4013502715 - 551p 5.556e-01 10.9475293303 - Temperature for orbital 1 = 0.444515 - Temperature for orbital 2 = 0.444515 - new kappa=1.01 - 1s 4.445e-01 5.5797372686 - 1p 4.445e-01 9.1633860370 - 51s 4.445e-01 5.8733693063 - 51p 4.445e-01 10.1984183763 - 101s 4.445e-01 5.2265934837 - 101p 4.445e-01 8.9592768833 - 151s 4.445e-01 6.0411478274 - 151p 4.445e-01 8.7126532180 - 201s 4.445e-01 6.6280043965 - 201p 4.445e-01 8.9919145763 - 251s 4.445e-01 5.5038747183 - 251p 4.445e-01 9.4560026426 - 301s 4.445e-01 6.4372149310 - 301p 4.445e-01 7.5019699046 - 351s 4.445e-01 6.1779353940 - 351p 4.445e-01 10.8089090606 - 401s 4.445e-01 6.3890305481 - 401p 4.445e-01 10.7802287417 - 451s 4.445e-01 5.5488863287 - 451p 4.445e-01 11.0964684705 - 501s 4.445e-01 5.6386924852 - 501p 4.445e-01 10.0760712161 - 551s 4.445e-01 5.9381187221 - 551p 4.445e-01 9.0185151744 - Temperature for orbital 1 = 0.355612 - Temperature for orbital 2 = 0.355612 - new kappa=1.01 - 1s 3.556e-01 6.3193844566 - 1p 3.556e-01 8.4141915494 - 51s 3.556e-01 6.0462411730 - 51p 3.556e-01 10.5001855128 - 101s 3.556e-01 6.1831604938 - 101p 3.556e-01 7.7975087687 - 151s 3.556e-01 5.4729292779 - 151p 3.556e-01 9.1370855085 - 201s 3.556e-01 6.7233877535 - 201p 3.556e-01 8.6427697137 - 251s 3.556e-01 5.8365738056 - 251p 3.556e-01 8.2639011103 - 301s 3.556e-01 6.3320969373 - 301p 3.556e-01 9.1039082251 - 351s 3.556e-01 5.8939675975 - 351p 3.556e-01 9.6364626665 - 401s 3.556e-01 6.2425480897 - 401p 3.556e-01 8.9239199318 - 451s 3.556e-01 5.6312156901 - 451p 3.556e-01 7.4694212702 - 501s 3.556e-01 5.6037340609 - 501p 3.556e-01 8.8760605187 - 551s 3.556e-01 6.2768546753 - 551p 3.556e-01 9.6935407431 - Temperature for orbital 1 = 0.28449 - Temperature for orbital 2 = 0.28449 - new kappa=1.01 - 1s 2.845e-01 5.5484602967 - 1p 2.845e-01 7.6953380649 - 51s 2.845e-01 5.5552801987 - 51p 2.845e-01 7.5958007155 - 101s 2.845e-01 6.2164467141 - 101p 2.845e-01 7.7012800228 - 151s 2.845e-01 6.2249547844 - 151p 2.845e-01 6.7106283070 - 201s 2.845e-01 5.6446993662 - 201p 2.845e-01 9.2141727948 - 251s 2.845e-01 6.0063335555 - 251p 2.845e-01 7.5109255934 - 301s 2.845e-01 5.8647231976 - 301p 2.845e-01 7.3931393590 - 351s 2.845e-01 5.8577203283 - 351p 2.845e-01 6.4511933006 - 401s 2.845e-01 5.8089503594 - 401p 2.845e-01 7.7897258822 - 451s 2.845e-01 5.7930754194 - 451p 2.845e-01 6.9759750394 - 501s 2.845e-01 6.1457575186 - 501p 2.845e-01 7.7994111167 - 551s 2.845e-01 5.9384133796 - 551p 2.845e-01 8.3871792679 - Temperature for orbital 1 = 0.227592 - Temperature for orbital 2 = 0.227592 - new kappa=1.01 - 1s 2.276e-01 5.4888300543 - 1p 2.276e-01 8.0884326266 - 51s 2.276e-01 5.4013982968 - 51p 2.276e-01 6.9253569785 - 101s 2.276e-01 5.3429970982 - 101p 2.276e-01 6.8285460635 - 151s 2.276e-01 5.5680401282 - 151p 2.276e-01 8.1085687365 - 201s 2.276e-01 5.7704593041 - 201p 2.276e-01 7.0817641628 - 251s 2.276e-01 5.2214830078 - 251p 2.276e-01 7.6015637194 - 301s 2.276e-01 5.9384068596 - 301p 2.276e-01 8.3074417666 - 351s 2.276e-01 6.4989785367 - 351p 2.276e-01 8.2062059245 - 401s 2.276e-01 5.7106912890 - 401p 2.276e-01 7.3698835243 - 451s 2.276e-01 5.5519066794 - 451p 2.276e-01 7.3255935151 - 501s 2.276e-01 5.7346002010 - 501p 2.276e-01 9.5618645202 - 551s 2.276e-01 5.7953728212 - 551p 2.276e-01 9.6039433840 - Temperature for orbital 1 = 0.182073 - Temperature for orbital 2 = 0.182073 - new kappa=1.01 - 1s 1.821e-01 6.0214365078 - 1p 1.821e-01 9.3913238575 - 51s 1.821e-01 5.8708642318 - 51p 1.821e-01 7.2354838704 - 101s 1.821e-01 5.3120910686 - 101p 1.821e-01 7.3394789075 - 151s 1.821e-01 5.6617324997 - 151p 1.821e-01 7.7349370971 - 201s 1.821e-01 5.5143076545 - 201p 1.821e-01 8.2323298450 - 251s 1.821e-01 5.4979038404 - 251p 1.821e-01 8.5804076636 - 301s 1.821e-01 6.2618002949 - 301p 1.821e-01 6.9395850155 - 351s 1.821e-01 6.4047184909 - 351p 1.821e-01 6.0255940793 - 401s 1.821e-01 5.8607981330 - 401p 1.821e-01 8.2723046747 - 451s 1.821e-01 6.0098778265 - 451p 1.821e-01 7.1473527921 - 501s 1.821e-01 5.4508023650 - 501p 1.821e-01 7.7985312245 - 551s 1.821e-01 5.7863565412 - 551p 1.821e-01 7.2504541562 - Temperature for orbital 1 = 0.145659 - Temperature for orbital 2 = 0.145659 - new kappa=1.01 - 1s 1.457e-01 5.5537420899 - 1p 1.457e-01 7.0113540256 - 51s 1.457e-01 5.4326421657 - 51p 1.457e-01 7.3470839876 - 101s 1.457e-01 5.5470713468 - 101p 1.457e-01 7.4385085022 - 151s 1.457e-01 5.7912480224 - 151p 1.457e-01 7.4496835783 - 201s 1.457e-01 5.3902304132 - 201p 1.457e-01 6.6580815599 - 251s 1.457e-01 5.5121878009 - 251p 1.457e-01 7.3967190826 - 301s 1.457e-01 5.7305680731 - 301p 1.457e-01 7.4059298696 - 351s 1.457e-01 5.3128402261 - 351p 1.457e-01 8.3782838312 - 401s 1.457e-01 5.6138553053 - 401p 1.457e-01 7.3624286912 - 451s 1.457e-01 5.8360014192 - 451p 1.457e-01 6.7662583133 - 501s 1.457e-01 5.7021634321 - 501p 1.457e-01 6.1363583976 - 551s 1.457e-01 5.5803255387 - 551p 1.457e-01 7.7066419390 - Temperature for orbital 1 = 0.116527 - Temperature for orbital 2 = 0.116527 - new kappa=1.01 - 1s 1.165e-01 5.5518411152 - 1p 1.165e-01 6.7889302460 - 51s 1.165e-01 5.5210882892 - 51p 1.165e-01 6.2782730323 - 101s 1.165e-01 5.6931581585 - 101p 1.165e-01 6.2580674261 - 151s 1.165e-01 5.4236976398 - 151p 1.165e-01 6.4256026118 - 201s 1.165e-01 5.5471676535 - 201p 1.165e-01 6.6382868321 - 251s 1.165e-01 5.9459006449 - 251p 1.165e-01 6.2331046367 - 301s 1.165e-01 5.6857438985 - 301p 1.165e-01 5.8715932306 - 351s 1.165e-01 5.6458220274 - 351p 1.165e-01 6.9646656941 - 401s 1.165e-01 5.3901334599 - 401p 1.165e-01 6.1883537765 - 451s 1.165e-01 5.6340268803 - 451p 1.165e-01 6.4350576065 - 501s 1.165e-01 5.7346682431 - 501p 1.165e-01 6.2843601131 - 551s 1.165e-01 5.7243717168 - 551p 1.165e-01 6.7707304388 - Temperature for orbital 1 = 0.0932216 - Temperature for orbital 2 = 0.0932216 - new kappa=1.01 - 1s 9.322e-02 5.5884972659 - 1p 9.322e-02 6.5285239376 - 51s 9.322e-02 5.8072531627 - 51p 9.322e-02 6.3224511788 - 101s 9.322e-02 5.3232911681 - 101p 9.322e-02 6.4166013886 - 151s 9.322e-02 5.9969133105 - 151p 9.322e-02 6.1632254451 - 201s 9.322e-02 5.5400001251 - 201p 9.322e-02 6.4590547142 - 251s 9.322e-02 5.4264490971 - 251p 9.322e-02 6.4096289628 - 301s 9.322e-02 5.5946237707 - 301p 9.322e-02 6.2547781960 - 351s 9.322e-02 5.6595133726 - 351p 9.322e-02 6.5542969497 - 401s 9.322e-02 5.5772931315 - 401p 9.322e-02 6.5715150929 - 451s 9.322e-02 6.2440609267 - 451p 9.322e-02 6.1064205253 - 501s 9.322e-02 5.7027406786 - 501p 9.322e-02 6.0266024129 - 551s 9.322e-02 5.3247316823 - 551p 9.322e-02 6.5867301408 - Temperature for orbital 1 = 0.0745773 - Temperature for orbital 2 = 0.0745773 - new kappa=1.01 - 1s 7.458e-02 5.7481826865 - 1p 7.458e-02 5.9491332906 - 51s 7.458e-02 5.2371507082 - 51p 7.458e-02 5.8686783147 - 101s 7.458e-02 5.5584292983 - 101p 7.458e-02 5.6363283129 - 151s 7.458e-02 5.6973858175 - 151p 7.458e-02 6.0803708184 - 201s 7.458e-02 5.4464088906 - 201p 7.458e-02 5.7602773776 - 251s 7.458e-02 5.5632216098 - 251p 7.458e-02 5.7116209246 - 301s 7.458e-02 5.3104321025 - 301p 7.458e-02 5.6846898874 - 351s 7.458e-02 5.5087819780 - 351p 7.458e-02 6.4898588967 - 401s 7.458e-02 5.6281254946 - 401p 7.458e-02 6.1261116958 - 451s 7.458e-02 5.5813749335 - 451p 7.458e-02 5.7217633698 - 501s 7.458e-02 5.6364488653 - 501p 7.458e-02 5.6834835679 - 551s 7.458e-02 5.5834367813 - 551p 7.458e-02 5.7657244944 - Temperature for orbital 1 = 0.0596618 - Temperature for orbital 2 = 0.0596618 - new kappa=1.01 - 1s 5.966e-02 5.6897772993 - 1p 5.966e-02 6.2547916204 - 51s 5.966e-02 5.2935865815 - 51p 5.966e-02 6.3055571241 - 101s 5.966e-02 5.4612262973 - 101p 5.966e-02 5.9794665437 - 151s 5.966e-02 5.4677033006 - 151p 5.966e-02 5.9803161473 - 201s 5.966e-02 5.3041708843 - 201p 5.966e-02 5.5653443468 - 251s 5.966e-02 5.5494016338 - 251p 5.966e-02 5.6702445954 - 301s 5.966e-02 5.2941677631 - 301p 5.966e-02 5.8751936775 - 351s 5.966e-02 5.5128713788 - 351p 5.966e-02 5.5884422880 - 401s 5.966e-02 5.5893566018 - 401p 5.966e-02 5.5297411029 - 451s 5.966e-02 5.5289076117 - 451p 5.966e-02 5.8367586939 - 501s 5.966e-02 5.3789669924 - 501p 5.966e-02 5.8571377704 - 551s 5.966e-02 5.3660177718 - 551p 5.966e-02 6.2971426203 - Temperature for orbital 1 = 0.0477294 - Temperature for orbital 2 = 0.0477294 - new kappa=1.01 - 1s 4.773e-02 5.5453042153 - 1p 4.773e-02 5.8385186829 - 51s 4.773e-02 5.3177813073 - 51p 4.773e-02 5.8739074774 - 101s 4.773e-02 5.4704416698 - 101p 4.773e-02 6.0180870617 - 151s 4.773e-02 5.5547817477 - 151p 4.773e-02 5.6672787830 - 201s 4.773e-02 5.4153258362 - 201p 4.773e-02 5.9555841100 - 251s 4.773e-02 5.4517731388 - 251p 4.773e-02 5.7956896781 - 301s 4.773e-02 5.2293311423 - 301p 4.773e-02 5.8047193045 - 351s 4.773e-02 5.3075738258 - 351p 4.773e-02 5.9516652248 - 401s 4.773e-02 5.7111728929 - 401p 4.773e-02 5.8063030087 - 451s 4.773e-02 5.4119798426 - 451p 4.773e-02 5.3732267789 - 501s 4.773e-02 5.3768178052 - 501p 4.773e-02 5.8709141376 - 551s 4.773e-02 5.5128180705 - 551p 4.773e-02 5.9541717072 - Temperature for orbital 1 = 0.0381836 - Temperature for orbital 2 = 0.0381836 - new kappa=1.01 - 1s 3.818e-02 5.5951716320 - 1p 3.818e-02 5.7333786906 - 51s 3.818e-02 5.3598771137 - 51p 3.818e-02 5.6044192223 - 101s 3.818e-02 5.3575290143 - 101p 3.818e-02 5.5694985908 - 151s 3.818e-02 5.6430917971 - 151p 3.818e-02 5.3886773692 - 201s 3.818e-02 5.5831868028 - 201p 3.818e-02 5.5362564443 - 251s 3.818e-02 5.4437905329 - 251p 3.818e-02 5.4230774215 - 301s 3.818e-02 5.4330407170 - 301p 3.818e-02 5.4141186300 - 351s 3.818e-02 5.4088467476 - 351p 3.818e-02 5.5277554862 - 401s 3.818e-02 5.5986686074 - 401p 3.818e-02 5.3573868823 - 451s 3.818e-02 5.6170229662 - 451p 3.818e-02 5.4555156193 - 501s 3.818e-02 5.4136938086 - 501p 3.818e-02 5.5475679009 - 551s 3.818e-02 5.4193189398 - 551p 3.818e-02 5.6169635054 - Temperature for orbital 1 = 0.0305468 - Temperature for orbital 2 = 0.0305468 - new kappa=1.01 - 1s 3.055e-02 5.3749209749 - 1p 3.055e-02 5.8080160288 - 51s 3.055e-02 5.5357596276 - 51p 3.055e-02 5.5547899564 - 101s 3.055e-02 5.2571803194 - 101p 3.055e-02 5.6517630830 - 151s 3.055e-02 5.2587087972 - 151p 3.055e-02 5.7602459534 - 201s 3.055e-02 5.4507137658 - 201p 3.055e-02 5.4716187450 - 251s 3.055e-02 5.4047051517 - 251p 3.055e-02 5.7959293769 - 301s 3.055e-02 5.2117749935 - 301p 3.055e-02 5.5723821284 - 351s 3.055e-02 5.3884083626 - 351p 3.055e-02 5.3426390144 - 401s 3.055e-02 5.4511587481 - 401p 3.055e-02 5.3483038470 - 451s 3.055e-02 5.4187412905 - 451p 3.055e-02 5.4627397178 - 501s 3.055e-02 5.2192642327 - 501p 3.055e-02 5.6248545461 - 551s 3.055e-02 5.4218581622 - 551p 3.055e-02 5.8494680203 - Temperature for orbital 1 = 0.0244375 - Temperature for orbital 2 = 0.0244375 - new kappa=1.01 - 1s 2.444e-02 5.3220480439 - 1p 2.444e-02 5.7454375270 - 51s 2.444e-02 5.4390755530 - 51p 2.444e-02 5.5288856728 - 101s 2.444e-02 5.2922213026 - 101p 2.444e-02 5.5747738678 - 151s 2.444e-02 5.3189091856 - 151p 2.444e-02 5.5927826003 - 201s 2.444e-02 5.4534083260 - 201p 2.444e-02 5.6120881549 - 251s 2.444e-02 5.3049723101 - 251p 2.444e-02 5.5397239421 - 301s 2.444e-02 5.3379056038 - 301p 2.444e-02 5.5034356250 - 351s 2.444e-02 5.5346743199 - 351p 2.444e-02 5.3974874607 - 401s 2.444e-02 5.3634930128 - 401p 2.444e-02 5.4801167705 - 451s 2.444e-02 5.4525317705 - 451p 2.444e-02 5.3309406722 - 501s 2.444e-02 5.4517144606 - 501p 2.444e-02 5.6024060996 - 551s 2.444e-02 5.3949614082 - 551p 2.444e-02 5.4725994246 - Temperature for orbital 1 = 0.01955 - Temperature for orbital 2 = 0.01955 - new kappa=1.01 - 1s 1.955e-02 5.3930618894 - 1p 1.955e-02 5.3561218792 - 51s 1.955e-02 5.2550079848 - 51p 1.955e-02 5.5604889412 - 101s 1.955e-02 5.3863742970 - 101p 1.955e-02 5.3313387105 - 151s 1.955e-02 5.3384834583 - 151p 1.955e-02 5.3967094986 - 201s 1.955e-02 5.4279595609 - 201p 1.955e-02 5.4307924130 - 251s 1.955e-02 5.3586758710 - 251p 1.955e-02 5.3295486553 - 301s 1.955e-02 5.1616486594 - 301p 1.955e-02 5.4907342482 - 351s 1.955e-02 5.4789386034 - 351p 1.955e-02 5.3548991255 - 401s 1.955e-02 5.2548714936 - 401p 1.955e-02 5.3370998136 - 451s 1.955e-02 5.3786088135 - 451p 1.955e-02 5.2397340170 - 501s 1.955e-02 5.4777335883 - 501p 1.955e-02 5.1794505965 - 551s 1.955e-02 5.3124405649 - 551p 1.955e-02 5.3078599864 - Temperature for orbital 1 = 0.01564 - Temperature for orbital 2 = 0.01564 - new kappa=1.01 - 1s 1.564e-02 5.3393916231 - 1p 1.564e-02 5.3437866940 - 51s 1.564e-02 5.4279065615 - 51p 1.564e-02 5.3061540140 - 101s 1.564e-02 5.3339004438 - 101p 1.564e-02 5.3155221211 - 151s 1.564e-02 5.3298433656 - 151p 1.564e-02 5.2301729724 - 201s 1.564e-02 5.4514228574 - 201p 1.564e-02 5.2429297092 - 251s 1.564e-02 5.3447272595 - 251p 1.564e-02 5.3986607620 - 301s 1.564e-02 5.3074693083 - 301p 1.564e-02 5.2996129220 - 351s 1.564e-02 5.3505015546 - 351p 1.564e-02 5.2765077750 - 401s 1.564e-02 5.2663868016 - 401p 1.564e-02 5.3585915927 - 451s 1.564e-02 5.3707262260 - 451p 1.564e-02 5.4858098036 - 501s 1.564e-02 5.4892610404 - 501p 1.564e-02 5.1336570109 - 551s 1.564e-02 5.4786726245 - 551p 1.564e-02 5.1012529042 - Temperature for orbital 1 = 0.012512 - Temperature for orbital 2 = 0.012512 - new kappa=1.01 - 1s 1.251e-02 5.5096906558 - 1p 1.251e-02 5.1079212702 - 51s 1.251e-02 5.5079526992 - 51p 1.251e-02 5.0315197406 - 101s 1.251e-02 5.2973489098 - 101p 1.251e-02 5.2545306443 - 151s 1.251e-02 5.4007368257 - 151p 1.251e-02 5.1873812173 - 201s 1.251e-02 5.4131565715 - 201p 1.251e-02 5.1017277876 - 251s 1.251e-02 5.4508391918 - 251p 1.251e-02 5.0998025514 - 301s 1.251e-02 5.3624521139 - 301p 1.251e-02 5.1514790839 - 351s 1.251e-02 5.3857558908 - 351p 1.251e-02 5.1664753501 - 401s 1.251e-02 5.3942530684 - 401p 1.251e-02 5.1520243633 - 451s 1.251e-02 5.3596704731 - 451p 1.251e-02 5.2127301583 - 501s 1.251e-02 5.3557172781 - 501p 1.251e-02 5.2473664724 - 551s 1.251e-02 5.3473006557 - 551p 1.251e-02 5.1478268700 - Temperature for orbital 1 = 0.0100096 - Temperature for orbital 2 = 0.0100096 - new kappa=1.01 - 1s 1.001e-02 5.4019681410 - 1p 1.001e-02 5.1732855463 - 51s 1.001e-02 5.4037036882 - 51p 1.001e-02 5.1419632813 - 101s 1.001e-02 5.3695058457 - 101p 1.001e-02 5.1201657837 - 151s 1.001e-02 5.3640874781 - 151p 1.001e-02 5.2147915101 - 201s 1.001e-02 5.3835549776 - 201p 1.001e-02 5.0944422648 - 251s 1.001e-02 5.2969473376 - 251p 1.001e-02 5.1667925316 - 301s 1.001e-02 5.3357691350 - 301p 1.001e-02 5.1724388660 - 351s 1.001e-02 5.3842705727 - 351p 1.001e-02 5.2050202531 - 401s 1.001e-02 5.2742668946 - 401p 1.001e-02 5.1952436078 - 451s 1.001e-02 5.3680437298 - 451p 1.001e-02 5.2143953406 - 501s 1.001e-02 5.4470959185 - 501p 1.001e-02 5.0830648694 - 551s 1.001e-02 5.3705469068 - 551p 1.001e-02 5.1256508941 - Temperature for orbital 1 = 0.00800767 - Temperature for orbital 2 = 0.00800767 - new kappa=1.01 - 1s 8.008e-03 5.4168648032 - 1p 8.008e-03 5.0774189604 - 51s 8.008e-03 5.4856260885 - 51p 8.008e-03 5.0185358894 - 101s 8.008e-03 5.4096708032 - 101p 8.008e-03 5.0607218689 - 151s 8.008e-03 5.3386010027 - 151p 8.008e-03 5.1237909966 - 201s 8.008e-03 5.3527680524 - 201p 8.008e-03 5.1956704364 - 251s 8.008e-03 5.3133061526 - 251p 8.008e-03 5.1545342160 - 301s 8.008e-03 5.4020500315 - 301p 8.008e-03 5.1365667853 - 351s 8.008e-03 5.3845228668 - 351p 8.008e-03 5.1318773546 - 401s 8.008e-03 5.4407506556 - 401p 8.008e-03 5.0560775352 - 451s 8.008e-03 5.4351008601 - 451p 8.008e-03 5.0305885453 - 501s 8.008e-03 5.4432096251 - 501p 8.008e-03 5.0872731326 - 551s 8.008e-03 5.3996800981 - 551p 8.008e-03 5.0794482741 - Temperature for orbital 1 = 0.00640614 - Temperature for orbital 2 = 0.00640614 - new kappa=1.01 - 1s 6.406e-03 5.4138510139 - 1p 6.406e-03 5.0450520079 - 51s 6.406e-03 5.3107723722 - 51p 6.406e-03 5.1267922826 - 101s 6.406e-03 5.3311205060 - 101p 6.406e-03 5.1459144662 - 151s 6.406e-03 5.3306150200 - 151p 6.406e-03 5.1133183725 - 201s 6.406e-03 5.3868312768 - 201p 6.406e-03 5.0916252823 - 251s 6.406e-03 5.3561249068 - 251p 6.406e-03 5.0851049634 - 301s 6.406e-03 5.3466518694 - 301p 6.406e-03 5.1082170074 - 351s 6.406e-03 5.3545535160 - 351p 6.406e-03 5.0581563897 - 401s 6.406e-03 5.3302716355 - 401p 6.406e-03 5.1178049242 - 451s 6.406e-03 5.4318037218 - 451p 6.406e-03 5.0931030068 - 501s 6.406e-03 5.2881340168 - 501p 6.406e-03 5.1514134023 - 551s 6.406e-03 5.3070265527 - 551p 6.406e-03 5.1199082507 - Temperature for orbital 1 = 0.00512491 - Temperature for orbital 2 = 0.00512491 - new kappa=1.01 - 1s 5.125e-03 5.3226266070 - 1p 5.125e-03 5.1218393727 - 51s 5.125e-03 5.3282853189 - 51p 5.125e-03 5.0989976201 - 101s 5.125e-03 5.3702457288 - 101p 5.125e-03 5.0750127182 - 151s 5.125e-03 5.3193212834 - 151p 5.125e-03 5.1245581684 - 201s 5.125e-03 5.2715248346 - 201p 5.125e-03 5.1873024942 - 251s 5.125e-03 5.3329337377 - 251p 5.125e-03 5.1111384811 - 301s 5.125e-03 5.2655794457 - 301p 5.125e-03 5.1630208975 - 351s 5.125e-03 5.3113442448 - 351p 5.125e-03 5.1705631438 - 401s 5.125e-03 5.3209765063 - 401p 5.125e-03 5.1335719065 - 451s 5.125e-03 5.3058226761 - 451p 5.125e-03 5.2014874671 - 501s 5.125e-03 5.3465267679 - 501p 5.125e-03 5.1296319156 - 551s 5.125e-03 5.2603002935 - 551p 5.125e-03 5.1741350680 - Temperature for orbital 1 = 0.00409993 - Temperature for orbital 2 = 0.00409993 - new kappa=1.01 - 1s 4.100e-03 5.2709709243 - 1p 4.100e-03 5.1471059330 - 51s 4.100e-03 5.3122481322 - 51p 4.100e-03 5.1156863078 - 101s 4.100e-03 5.2987196400 - 101p 4.100e-03 5.1189583856 - 151s 4.100e-03 5.3019405249 - 151p 4.100e-03 5.1328340544 - 201s 4.100e-03 5.2642588591 - 201p 4.100e-03 5.1384407766 - 251s 4.100e-03 5.2973408698 - 251p 4.100e-03 5.1230882325 - 301s 4.100e-03 5.2938642143 - 301p 4.100e-03 5.1317539829 - 351s 4.100e-03 5.3337443008 - 351p 4.100e-03 5.1084559781 - 401s 4.100e-03 5.3326053066 - 401p 4.100e-03 5.1149330908 - 451s 4.100e-03 5.3100553447 - 451p 4.100e-03 5.1423798789 - 501s 4.100e-03 5.2661554947 - 501p 4.100e-03 5.1713066724 - 551s 4.100e-03 5.3046184376 - 551p 4.100e-03 5.1235261443 - Temperature for orbital 1 = 0.00327994 - Temperature for orbital 2 = 0.00327994 - new kappa=1.01 - 1s 3.280e-03 5.3526025466 - 1p 3.280e-03 5.0729760732 - 51s 3.280e-03 5.3592985806 - 51p 3.280e-03 5.0341412060 - 101s 3.280e-03 5.3410644357 - 101p 3.280e-03 5.0547795228 - 151s 3.280e-03 5.3466004648 - 151p 3.280e-03 5.0563428587 - 201s 3.280e-03 5.3479439064 - 201p 3.280e-03 5.0513101124 - 251s 3.280e-03 5.3276494319 - 251p 3.280e-03 5.0620715276 - 301s 3.280e-03 5.3328777597 - 301p 3.280e-03 5.0589018303 - 351s 3.280e-03 5.3549143369 - 351p 3.280e-03 5.0356961262 - 401s 3.280e-03 5.3594143280 - 401p 3.280e-03 5.0349433952 - 451s 3.280e-03 5.3555641231 - 451p 3.280e-03 5.0405884052 - 501s 3.280e-03 5.3617263698 - 501p 3.280e-03 5.0414060134 - 551s 3.280e-03 5.3677488415 - 551p 3.280e-03 5.0305126966 - Temperature for orbital 1 = 0.00262395 - Temperature for orbital 2 = 0.00262395 - new kappa=1.01 - 1s 2.624e-03 5.3183603218 - 1p 2.624e-03 5.0661941820 - 51s 2.624e-03 5.3338121936 - 51p 2.624e-03 5.0561498087 - 101s 2.624e-03 5.3338716326 - 101p 2.624e-03 5.0632041824 - 151s 2.624e-03 5.3298109137 - 151p 2.624e-03 5.0569316363 - 201s 2.624e-03 5.3368638349 - 201p 2.624e-03 5.0646439733 - 251s 2.624e-03 5.3350332994 - 251p 2.624e-03 5.0643619984 - 301s 2.624e-03 5.3397385448 - 301p 2.624e-03 5.0520029836 - 351s 2.624e-03 5.3113211385 - 351p 2.624e-03 5.0904884464 - 401s 2.624e-03 5.3415471856 - 401p 2.624e-03 5.0595604783 - 451s 2.624e-03 5.3427598425 - 451p 2.624e-03 5.0403382498 - 501s 2.624e-03 5.3717724206 - 501p 2.624e-03 5.0418150535 - 551s 2.624e-03 5.3681552131 - 551p 2.624e-03 5.0217112333 - Temperature for orbital 1 = 0.00209916 - Temperature for orbital 2 = 0.00209916 - new kappa=1.01 - 1s 2.099e-03 5.3740413377 - 1p 2.099e-03 5.0015172695 - 51s 2.099e-03 5.3906183857 - 51p 2.099e-03 4.9926639610 - 101s 2.099e-03 5.3602978502 - 101p 2.099e-03 5.0134994187 - 151s 2.099e-03 5.3700675346 - 151p 2.099e-03 5.0184929810 - 201s 2.099e-03 5.3564917538 - 201p 2.099e-03 5.0334547789 - 251s 2.099e-03 5.3808666668 - 251p 2.099e-03 5.0075164761 - 301s 2.099e-03 5.3654194650 - 301p 2.099e-03 5.0143752627 - 351s 2.099e-03 5.3695889143 - 351p 2.099e-03 5.0288088754 - 401s 2.099e-03 5.3673054834 - 401p 2.099e-03 5.0231237203 - 451s 2.099e-03 5.3424323573 - 451p 2.099e-03 5.0468431247 - 501s 2.099e-03 5.3436398843 - 501p 2.099e-03 5.0459446029 - 551s 2.099e-03 5.3214638162 - 551p 2.099e-03 5.0527634390 - Temperature for orbital 1 = 0.00167933 - Temperature for orbital 2 = 0.00167933 - new kappa=1.01 - 1s 1.679e-03 5.3474417124 - 1p 1.679e-03 5.0281997561 - 51s 1.679e-03 5.3568811177 - 51p 1.679e-03 5.0378381114 - 101s 1.679e-03 5.3638886261 - 101p 1.679e-03 5.0296226184 - 151s 1.679e-03 5.3625547457 - 151p 1.679e-03 5.0211585625 - 201s 1.679e-03 5.3462630468 - 201p 1.679e-03 5.0307292549 - 251s 1.679e-03 5.3417712645 - 251p 1.679e-03 5.0346513910 - 301s 1.679e-03 5.3773662152 - 301p 1.679e-03 5.0054349091 - 351s 1.679e-03 5.3746899641 - 351p 1.679e-03 5.0144725723 - 401s 1.679e-03 5.3479573434 - 401p 1.679e-03 5.0315122554 - 451s 1.679e-03 5.3445028345 - 451p 1.679e-03 5.0290029908 - 501s 1.679e-03 5.3636580272 - 501p 1.679e-03 5.0143099491 - 551s 1.679e-03 5.3624979353 - 551p 1.679e-03 5.0228140848 - Temperature for orbital 1 = 0.00134346 - Temperature for orbital 2 = 0.00134346 - new kappa=1.01 - 1s 1.343e-03 5.3576030352 - 1p 1.343e-03 5.0117946303 - 51s 1.343e-03 5.3611322108 - 51p 1.343e-03 5.0113315778 - 101s 1.343e-03 5.3546191564 - 101p 1.343e-03 5.0209725968 - 151s 1.343e-03 5.3568021363 - 151p 1.343e-03 5.0137407708 - 201s 1.343e-03 5.3676485828 - 201p 1.343e-03 5.0090856183 - 251s 1.343e-03 5.3602327931 - 251p 1.343e-03 5.0071520111 - 301s 1.343e-03 5.3699773245 - 301p 1.343e-03 5.0026589480 - 351s 1.343e-03 5.3702188045 - 351p 1.343e-03 5.0050381218 - 401s 1.343e-03 5.3744817081 - 401p 1.343e-03 4.9946702864 - 451s 1.343e-03 5.3656309345 - 451p 1.343e-03 5.0017996982 - 501s 1.343e-03 5.3688762600 - 501p 1.343e-03 4.9956890092 - 551s 1.343e-03 5.3497888792 - 551p 1.343e-03 5.0204365732 - Temperature for orbital 1 = 0.00107477 - Temperature for orbital 2 = 0.00107477 - new kappa=1.01 - 1s 1.075e-03 5.3262376641 - 1p 1.075e-03 5.0471644235 - 51s 1.075e-03 5.3149036315 - 51p 1.075e-03 5.0542178984 - 101s 1.075e-03 5.3291507465 - 101p 1.075e-03 5.0354941259 - 151s 1.075e-03 5.3418815930 - 151p 1.075e-03 5.0293291398 - 201s 1.075e-03 5.3435700221 - 201p 1.075e-03 5.0210680654 - 251s 1.075e-03 5.3519136174 - 251p 1.075e-03 5.0118918322 - 301s 1.075e-03 5.3349595307 - 301p 1.075e-03 5.0353040257 - 351s 1.075e-03 5.3346162274 - 351p 1.075e-03 5.0238650131 - 401s 1.075e-03 5.3209900563 - 401p 1.075e-03 5.0435150366 - 451s 1.075e-03 5.3365409541 - 451p 1.075e-03 5.0302822076 - 501s 1.075e-03 5.3381765114 - 501p 1.075e-03 5.0254669817 - 551s 1.075e-03 5.3463159895 - 551p 1.075e-03 5.0258737029 - Temperature for orbital 1 = 0.000859817 - Temperature for orbital 2 = 0.000859817 - new kappa=1.01 - 1s 8.598e-04 5.3316995853 - 1p 8.598e-04 5.0350545804 - 51s 8.598e-04 5.3290937072 - 51p 8.598e-04 5.0323442174 - 101s 8.598e-04 5.3330446447 - 101p 8.598e-04 5.0272060716 - 151s 8.598e-04 5.3369195687 - 151p 8.598e-04 5.0253587968 - 201s 8.598e-04 5.3327759843 - 201p 8.598e-04 5.0325094963 - 251s 8.598e-04 5.3308457623 - 251p 8.598e-04 5.0390195320 - 301s 8.598e-04 5.3176842856 - 301p 8.598e-04 5.0474666757 - 351s 8.598e-04 5.3225445453 - 351p 8.598e-04 5.0423837873 - 401s 8.598e-04 5.3258177920 - 401p 8.598e-04 5.0368642945 - 451s 8.598e-04 5.3309570642 - 451p 8.598e-04 5.0308000805 - 501s 8.598e-04 5.3293069357 - 501p 8.598e-04 5.0318208566 - 551s 8.598e-04 5.3324108731 - 551p 8.598e-04 5.0264712259 - Temperature for orbital 1 = 0.000687854 - Temperature for orbital 2 = 0.000687854 - new kappa=1.01 - 1s 6.879e-04 5.3273763164 - 1p 6.879e-04 5.0315994671 - 51s 6.879e-04 5.3389285208 - 51p 6.879e-04 5.0253693100 - 101s 6.879e-04 5.3384815458 - 101p 6.879e-04 5.0174175087 - 151s 6.879e-04 5.3344912959 - 151p 6.879e-04 5.0194058995 - 201s 6.879e-04 5.3324794381 - 201p 6.879e-04 5.0239304482 - 251s 6.879e-04 5.3294193680 - 251p 6.879e-04 5.0288901856 - 301s 6.879e-04 5.3313453691 - 301p 6.879e-04 5.0288616473 - 351s 6.879e-04 5.3441772940 - 351p 6.879e-04 5.0136151821 - 401s 6.879e-04 5.3397520844 - 401p 6.879e-04 5.0169513351 - 451s 6.879e-04 5.3482867440 - 451p 6.879e-04 5.0117499393 - 501s 6.879e-04 5.3449503091 - 501p 6.879e-04 5.0151582361 - 551s 6.879e-04 5.3326269769 - 551p 6.879e-04 5.0251108806 - Temperature for orbital 1 = 0.000550283 - Temperature for orbital 2 = 0.000550283 - new kappa=1.01 - 1s 5.503e-04 5.3278359408 - 1p 5.503e-04 5.0297124221 - 51s 5.503e-04 5.3314004169 - 51p 5.503e-04 5.0258503540 - 101s 5.503e-04 5.3277425450 - 101p 5.503e-04 5.0322972177 - 151s 5.503e-04 5.3336664118 - 151p 5.503e-04 5.0311671081 - 201s 5.503e-04 5.3313853703 - 201p 5.503e-04 5.0304615384 - 251s 5.503e-04 5.3333359143 - 251p 5.503e-04 5.0257275000 - 301s 5.503e-04 5.3346377221 - 301p 5.503e-04 5.0216183237 - 351s 5.503e-04 5.3356550313 - 351p 5.503e-04 5.0221995174 - 401s 5.503e-04 5.3429304995 - 401p 5.503e-04 5.0148499211 - 451s 5.503e-04 5.3448306354 - 451p 5.503e-04 5.0155745708 - 501s 5.503e-04 5.3437577349 - 501p 5.503e-04 5.0128512851 - 551s 5.503e-04 5.3479967929 - 551p 5.503e-04 5.0101886105 - Temperature for orbital 1 = 0.000440226 - Temperature for orbital 2 = 0.000440226 - new kappa=1.01 - 1s 4.402e-04 5.3451196257 - 1p 4.402e-04 5.0115639415 - 51s 4.402e-04 5.3408376837 - 51p 4.402e-04 5.0132202926 - 101s 4.402e-04 5.3349617785 - 101p 4.402e-04 5.0187939086 - 151s 4.402e-04 5.3357870576 - 151p 4.402e-04 5.0188320454 - 201s 4.402e-04 5.3377482007 - 201p 4.402e-04 5.0183973004 - 251s 4.402e-04 5.3339111643 - 251p 4.402e-04 5.0210104505 - 301s 4.402e-04 5.3370083773 - 301p 4.402e-04 5.0194255405 - 351s 4.402e-04 5.3327221659 - 351p 4.402e-04 5.0234066171 - 401s 4.402e-04 5.3290563860 - 401p 4.402e-04 5.0279094520 - 451s 4.402e-04 5.3177798283 - 451p 4.402e-04 5.0367091580 - 501s 4.402e-04 5.3147621268 - 501p 4.402e-04 5.0437996671 - 551s 4.402e-04 5.3143550558 - 551p 4.402e-04 5.0442750129 - Temperature for orbital 1 = 0.000352181 - Temperature for orbital 2 = 0.000352181 - new kappa=1.01 - 1s 3.522e-04 5.3168712527 - 1p 3.522e-04 5.0422789506 - 51s 3.522e-04 5.3150416561 - 51p 3.522e-04 5.0400259088 - 101s 3.522e-04 5.3151566250 - 101p 3.522e-04 5.0397732452 - 151s 3.522e-04 5.3151748884 - 151p 3.522e-04 5.0362945460 - 201s 3.522e-04 5.3165524521 - 201p 3.522e-04 5.0386689068 - 251s 3.522e-04 5.3196629294 - 251p 3.522e-04 5.0354172086 - 301s 3.522e-04 5.3170842022 - 301p 3.522e-04 5.0361013142 - 351s 3.522e-04 5.3132532759 - 351p 3.522e-04 5.0408286535 - 401s 3.522e-04 5.3115482101 - 401p 3.522e-04 5.0463158259 - 451s 3.522e-04 5.3154875093 - 451p 3.522e-04 5.0411901533 - 501s 3.522e-04 5.3116189570 - 501p 3.522e-04 5.0440890349 - 551s 3.522e-04 5.3081922638 - 551p 3.522e-04 5.0441986678 - Temperature for orbital 1 = 0.000281745 - Temperature for orbital 2 = 0.000281745 - new kappa=1.01 - - mkb_information. - - NBANDS=8 STRNUM=2 - - - =================================================== - level = 2 - =================================================== - - Orthogonal....... - - ---> SpillageTemp 1 - Temperature 0.0008 -STEPS SPILLAGE UPDATES - 1 0.0084916281 57 - 51 0.0088326784 56 - 101 0.0085723475 57 - 151 0.0097995768 56 - 201 0.0082220336 57 - 251 0.0078590456 57 - 301 0.0089136025 57 - 351 0.0093965895 57 - 401 0.0079484760 55 - 451 0.0132075422 57 - 501 0.0137138345 57 - 551 0.0099988519 57 - - ---> SpillageTemp 2 - Temperature 0.0006400000 -STEPS SPILLAGE UPDATES - 1 0.0110279783 57 - 51 0.0118783544 56 - 101 0.0104330550 57 - 151 0.0098775046 57 - 201 0.0103378635 55 - 251 0.0089337042 57 - 301 0.0081910957 56 - 351 0.0097571749 57 - 401 0.0089915038 57 - 451 0.0095743247 56 - 501 0.0095127093 56 - 551 0.0099092131 57 - - ---> SpillageTemp 3 - Temperature 0.0005120000 -STEPS SPILLAGE UPDATES - 1 0.0094017435 57 - 51 0.0093332683 56 - 101 0.0097673155 56 - 151 0.0085018616 57 - 201 0.0080666518 55 - 251 0.0082137459 57 - 301 0.0088901835 56 - 351 0.0089390275 56 - 401 0.0096963634 54 - 451 0.0079089440 57 - 501 0.0083555593 57 - 551 0.0096395205 56 - - ---> SpillageTemp 4 - Temperature 0.0004096000 -STEPS SPILLAGE UPDATES - 1 0.0109842850 55 - 51 0.0086341293 57 - 101 0.0084870007 55 - 151 0.0092285463 55 - 201 0.0085354847 56 - 251 0.0077171290 57 - 301 0.0087176319 57 - 351 0.0087037500 57 - 401 0.0094530457 56 - 451 0.0100077406 56 - 501 0.0092100360 56 - 551 0.0085734519 57 - - ---> SpillageTemp 5 - Temperature 0.0003276800 -STEPS SPILLAGE UPDATES - 1 0.0089815756 57 - 51 0.0085791896 56 - 101 0.0086362853 57 - 151 0.0077870702 56 - 201 0.0081661145 57 - 251 0.0077878675 57 - 301 0.0085691525 56 - 351 0.0099062652 56 - 401 0.0082349112 56 - 451 0.0078250577 57 - 501 0.0081123412 57 - 551 0.0089591506 56 - - ---> SpillageTemp 6 - Temperature 0.0002621440 -STEPS SPILLAGE UPDATES - 1 0.0096006370 56 - 51 0.0081349905 56 - 101 0.0080407356 57 - 151 0.0080786349 55 - 201 0.0079975216 57 - 251 0.0076708990 56 - 301 0.0077388742 56 - 351 0.0080872200 56 - 401 0.0080497168 56 - 451 0.0084690110 57 - 501 0.0091628075 55 - 551 0.0080980332 57 - - ---> SpillageTemp 7 - Temperature 0.0002097152 -STEPS SPILLAGE UPDATES - 1 0.0080552030 57 - 51 0.0080242562 55 - 101 0.0076199847 56 - 151 0.0079654905 55 - 201 0.0080290516 57 - 251 0.0078226398 55 - 301 0.0077693150 57 - 351 0.0077970912 57 - 401 0.0081546289 57 - 451 0.0087390062 56 - 501 0.0083306168 55 - 551 0.0083176784 57 - - ---> SpillageTemp 8 - Temperature 0.0001677722 -STEPS SPILLAGE UPDATES - 1 0.0083626604 56 - 51 0.0085545724 57 - 101 0.0082104529 55 - 151 0.0074899483 55 - 201 0.0076435929 57 - 251 0.0076346868 56 - 301 0.0081545357 54 - 351 0.0078665947 56 - 401 0.0078221934 56 - 451 0.0075752836 54 - 501 0.0079744897 57 - 551 0.0079982559 55 - - ---> SpillageTemp 9 - Temperature 0.0001342177 -STEPS SPILLAGE UPDATES - 1 0.0076556155 57 - 51 0.0079285241 57 - 101 0.0076389342 53 - 151 0.0081193576 56 - 201 0.0079705613 56 - 251 0.0080996394 56 - 301 0.0079912588 57 - 351 0.0079882364 57 - 401 0.0082156042 53 - 451 0.0088775625 57 - 501 0.0081802042 56 - 551 0.0081843740 57 - - ---> SpillageTemp 10 - Temperature 0.0001073742 -STEPS SPILLAGE UPDATES - 1 0.0077244115 56 - 51 0.0079188183 57 - 101 0.0075828755 57 - 151 0.0076132355 56 - 201 0.0077592620 57 - 251 0.0076534079 57 - 301 0.0076173387 54 - 351 0.0075187772 57 - 401 0.0077042160 55 - 451 0.0074358942 56 - 501 0.0072687225 53 - 551 0.0074688111 56 - - ---> SpillageTemp 11 - Temperature 0.0000858993 -STEPS SPILLAGE UPDATES - 1 0.0079487938 56 - 51 0.0077498972 55 - 101 0.0076782128 55 - 151 0.0074764616 55 - 201 0.0071534401 51 - 251 0.0072774343 56 - 301 0.0071386149 56 - 351 0.0072544586 56 - 401 0.0074386069 55 - 451 0.0070773431 57 - 501 0.0076674750 53 - 551 0.0074024342 56 - - ---> SpillageTemp 12 - Temperature 0.0000687195 -STEPS SPILLAGE UPDATES - 1 0.0074951960 56 - 51 0.0072803597 54 - 101 0.0072761244 56 - 151 0.0072553755 55 - 201 0.0076381650 57 - 251 0.0070719924 56 - 301 0.0072098574 55 - 351 0.0074122115 55 - 401 0.0075036609 56 - 451 0.0073269962 55 - 501 0.0076608637 52 - 551 0.0075494187 52 - - ---> SpillageTemp 13 - Temperature 0.0000549756 -STEPS SPILLAGE UPDATES - 1 0.0072357856 55 - 51 0.0074486242 55 - 101 0.0077104013 56 - 151 0.0072979832 55 - 201 0.0073079911 57 - 251 0.0072269761 56 - 301 0.0071206771 55 - 351 0.0072230479 56 - 401 0.0069406871 57 - 451 0.0071524939 56 - 501 0.0074232950 55 - 551 0.0072798018 55 - - ---> SpillageTemp 14 - Temperature 0.0000439805 -STEPS SPILLAGE UPDATES - 1 0.0075049235 53 - 51 0.0071085068 57 - 101 0.0069640094 55 - 151 0.0071995394 55 - 201 0.0071222483 53 - 251 0.0070038987 54 - 301 0.0073461265 53 - 351 0.0073783419 53 - 401 0.0074842188 53 - 451 0.0072818294 55 - 501 0.0072135312 54 - 551 0.0071057487 55 - - ---> SpillageTemp 15 - Temperature 0.0000351844 -STEPS SPILLAGE UPDATES - 1 0.0069680351 57 - 51 0.0071159996 55 - 101 0.0070643862 56 - 151 0.0070228357 54 - 201 0.0072241156 50 - 251 0.0069422972 55 - 301 0.0070569467 52 - 351 0.0070233265 55 - 401 0.0069817633 52 - 451 0.0072262505 55 - 501 0.0070750656 55 - 551 0.0072961144 53 - - ---> SpillageTemp 16 - Temperature 0.0000281475 -STEPS SPILLAGE UPDATES - 1 0.0069840337 54 - 51 0.0068227678 56 - 101 0.0068313097 54 - 151 0.0069331238 56 - 201 0.0070648319 52 - 251 0.0070823694 54 - 301 0.0069972534 54 - 351 0.0070008797 56 - 401 0.0069256045 50 - 451 0.0069102427 56 - 501 0.0069742529 54 - 551 0.0070625500 53 - - ---> SpillageTemp 17 - Temperature 0.0000225180 -STEPS SPILLAGE UPDATES - 1 0.0068969777 54 - 51 0.0069945557 52 - 101 0.0068904542 53 - 151 0.0069619065 53 - 201 0.0069455145 51 - 251 0.0068820302 56 - 301 0.0068565527 53 - 351 0.0069268422 55 - 401 0.0068148352 55 - 451 0.0069289456 54 - 501 0.0071004693 50 - 551 0.0069994755 50 - - ---> SpillageTemp 18 - Temperature 0.0000180144 -STEPS SPILLAGE UPDATES - 1 0.0068067121 54 - 51 0.0067377365 53 - 101 0.0068354675 56 - 151 0.0068439121 55 - 201 0.0069555104 55 - 251 0.0067448805 54 - 301 0.0068050575 49 - 351 0.0067999896 53 - 401 0.0067412060 56 - 451 0.0068327515 56 - 501 0.0067954643 52 - 551 0.0069031222 54 - - ---> SpillageTemp 19 - Temperature 0.0000144115 -STEPS SPILLAGE UPDATES - 1 0.0068679671 52 - 51 0.0068741401 57 - 101 0.0068396976 54 - 151 0.0067706898 52 - 201 0.0067527750 53 - 251 0.0067865380 50 - 301 0.0068530488 49 - 351 0.0067811639 55 - 401 0.0067625571 51 - 451 0.0067584973 53 - 501 0.0068630312 48 - 551 0.0069546018 54 - - ---> SpillageTemp 20 - Temperature 0.0000115292 -STEPS SPILLAGE UPDATES - 1 0.0068793618 49 - 51 0.0067925619 53 - 101 0.0067149783 54 - 151 0.0067158111 52 - 201 0.0066972849 50 - 251 0.0066732131 55 - 301 0.0067423258 51 - 351 0.0067506234 52 - 401 0.0067857550 49 - 451 0.0067429245 52 - 501 0.0068016756 50 - 551 0.0068326162 52 - - ---> SpillageTemp 21 - Temperature 0.0000092234 -STEPS SPILLAGE UPDATES - 1 0.0067418589 50 - 51 0.0067712264 56 - 101 0.0067283157 52 - 151 0.0067245671 54 - 201 0.0067875413 47 - 251 0.0067951421 49 - 301 0.0066950906 52 - 351 0.0067535543 48 - 401 0.0066691633 49 - 451 0.0067180255 50 - 501 0.0067332748 50 - 551 0.0067392107 53 - - ---> SpillageTemp 22 - Temperature 0.0000073787 -STEPS SPILLAGE UPDATES - 1 0.0067275669 52 - 51 0.0066731729 54 - 101 0.0066826387 51 - 151 0.0066976543 55 - 201 0.0066768043 49 - 251 0.0067074081 55 - 301 0.0066624180 47 - 351 0.0067435953 54 - 401 0.0067201242 51 - 451 0.0066734552 53 - 501 0.0066788386 48 - 551 0.0067306462 53 - - ---> SpillageTemp 23 - Temperature 0.0000059030 -STEPS SPILLAGE UPDATES - 1 0.0066873295 46 - 51 0.0066499757 52 - 101 0.0066603090 51 - 151 0.0066396432 56 - 201 0.0067499709 43 - 251 0.0067189284 48 - 301 0.0066836639 47 - 351 0.0066408080 46 - 401 0.0066363077 41 - 451 0.0067060420 45 - 501 0.0066905480 41 - 551 0.0067504360 47 - - ---> SpillageTemp 24 - Temperature 0.0000047224 -STEPS SPILLAGE UPDATES - 1 0.0067250205 47 - 51 0.0066935927 50 - 101 0.0066573222 44 - 151 0.0066703108 48 - 201 0.0066258055 43 - 251 0.0066862841 45 - 301 0.0066244534 41 - 351 0.0066211230 53 - 401 0.0066900952 38 - 451 0.0066588282 50 - 501 0.0066903260 44 - 551 0.0066794936 48 - - ---> SpillageTemp 25 - Temperature 0.0000037779 -STEPS SPILLAGE UPDATES - 1 0.0066694213 48 - 51 0.0066495587 51 - 101 0.0066342043 47 - 151 0.0066407550 45 - 201 0.0066400708 36 - 251 0.0066187302 43 - 301 0.0066282973 38 - 351 0.0066484518 42 - 401 0.0066511073 43 - 451 0.0066622564 50 - 501 0.0066223573 42 - 551 0.0066742521 44 - - ---> SpillageTemp 26 - Temperature 0.0000030223 -STEPS SPILLAGE UPDATES - 1 0.0066140259 48 - 51 0.0066473291 48 - 101 0.0066212153 44 - 151 0.0066278487 44 - 201 0.0066098104 43 - 251 0.0066345428 46 - 301 0.0066328016 37 - 351 0.0065984681 44 - 401 0.0066187859 33 - 451 0.0066149551 40 - 501 0.0066497953 31 - 551 0.0066165208 46 - - ---> SpillageTemp 27 - Temperature 0.0000024179 -STEPS SPILLAGE UPDATES - 1 0.0066210287 45 - 51 0.0066103638 45 - 101 0.0066279723 39 - 151 0.0066187441 42 - 201 0.0066058656 41 - 251 0.0066404635 43 - 301 0.0066086524 42 - 351 0.0066064960 42 - 401 0.0065984277 44 - 451 0.0066354977 45 - 501 0.0066046028 37 - 551 0.0066072717 40 - - ---> SpillageTemp 28 - Temperature 0.0000019343 -STEPS SPILLAGE UPDATES - 1 0.0066154939 45 - 51 0.0066056883 42 - 101 0.0065952764 42 - 151 0.0066056204 40 - 201 0.0065886745 41 - 251 0.0065909377 46 - 301 0.0066032929 29 - 351 0.0066046147 40 - 401 0.0065951970 37 - 451 0.0066120653 41 - 501 0.0066141703 34 - 551 0.0065941084 35 - - ---> SpillageTemp 29 - Temperature 0.0000015474 -STEPS SPILLAGE UPDATES - 1 0.0065939019 37 - 51 0.0065913324 48 - 101 0.0065808335 39 - 151 0.0065883073 38 - 201 0.0065928347 32 - 251 0.0065869556 40 - 301 0.0065890830 36 - 351 0.0065862377 34 - 401 0.0066039288 37 - 451 0.0065846510 39 - 501 0.0065921436 35 - 551 0.0066046850 41 - - ---> SpillageTemp 30 - Temperature 0.0000012379 -STEPS SPILLAGE UPDATES - 1 0.0065974740 41 - 51 0.0065833767 39 - 101 0.0065906384 40 - 151 0.0065821436 37 - 201 0.0065748147 39 - 251 0.0065962956 39 - 301 0.0065869630 33 - 351 0.0065878306 37 - 401 0.0065816719 33 - 451 0.0065728046 37 - 501 0.0065854689 35 - 551 0.0065759841 37 - - ---> SpillageTemp 31 - Temperature 0.0000009904 -STEPS SPILLAGE UPDATES - 1 0.0065790725 36 - 51 0.0065826582 33 - 101 0.0065741053 29 - 151 0.0065703219 33 - 201 0.0065718488 29 - 251 0.0065688519 34 - 301 0.0065770271 26 - 351 0.0065732661 34 - 401 0.0065709184 31 - 451 0.0065728240 26 - 501 0.0065756813 22 - 551 0.0065661212 32 - - ---> SpillageTemp 32 - Temperature 0.0000007923 -STEPS SPILLAGE UPDATES - 1 0.0065702110 29 - 51 0.0065691496 32 - 101 0.0065739254 26 - 151 0.0065732708 35 - 201 0.0065694594 27 - 251 0.0065653387 25 - 301 0.0065714294 27 - 351 0.0065754923 34 - 401 0.0065719659 26 - 451 0.0065716515 36 - 501 0.0065697008 28 - 551 0.0065668499 38 - - ---> SpillageTemp 33 - Temperature 0.0000006338 -STEPS SPILLAGE UPDATES - 1 0.0065665220 31 - 51 0.0065698997 35 - 101 0.0065679575 28 - 151 0.0065580966 30 - 201 0.0065659000 27 - 251 0.0065668167 30 - 301 0.0065635272 31 - 351 0.0065671875 30 - 401 0.0065666006 32 - 451 0.0065660348 23 - 501 0.0065625916 32 - 551 0.0065663353 24 - - ---> SpillageTemp 34 - Temperature 0.0000005071 -STEPS SPILLAGE UPDATES - 1 0.0065638593 31 - 51 0.0065650180 32 - 101 0.0065607177 22 - 151 0.0065647883 26 - 201 0.0065627443 26 - 251 0.0065586443 30 - 301 0.0065603148 31 - 351 0.0065640198 33 - 401 0.0065585599 26 - 451 0.0065622857 25 - 501 0.0065593817 22 - 551 0.0065637996 29 - - ---> SpillageTemp 35 - Temperature 0.0000004056 -STEPS SPILLAGE UPDATES - 1 0.0065610287 28 - 51 0.0065607353 33 - 101 0.0065576265 22 - 151 0.0065571925 27 - 201 0.0065599970 27 - 251 0.0065579738 30 - 301 0.0065577309 27 - 351 0.0065643714 32 - 401 0.0065566246 29 - 451 0.0065615927 28 - 501 0.0065607302 33 - 551 0.0065567591 26 - - ---> SpillageTemp 36 - Temperature 0.0000003245 -STEPS SPILLAGE UPDATES - 1 0.0065573072 33 - 51 0.0065563948 33 - 101 0.0065586275 27 - 151 0.0065552855 27 - 201 0.0065555764 25 - 251 0.0065550978 25 - 301 0.0065578180 23 - 351 0.0065565212 33 - 401 0.0065577032 16 - 451 0.0065578597 30 - 501 0.0065575841 26 - 551 0.0065550857 21 - - ---> SpillageTemp 37 - Temperature 0.0000002596 -STEPS SPILLAGE UPDATES - 1 0.0065579606 32 - 51 0.0065556119 30 - 101 0.0065554089 26 - 151 0.0065564118 22 - 201 0.0065558231 24 - 251 0.0065564314 25 - 301 0.0065547351 22 - 351 0.0065572836 31 - 401 0.0065554434 24 - 451 0.0065551508 23 - 501 0.0065555861 24 - 551 0.0065543085 20 - - ---> SpillageTemp 38 - Temperature 0.0000002077 -STEPS SPILLAGE UPDATES - 1 0.0065553125 26 - 51 0.0065537540 31 - 101 0.0065563770 25 - 151 0.0065546071 28 - 201 0.0065557002 21 - 251 0.0065543607 25 - 301 0.0065525322 18 - 351 0.0065538098 25 - 401 0.0065536917 27 - 451 0.0065544341 24 - 501 0.0065546028 25 - 551 0.0065546492 21 - - ---> SpillageTemp 39 - Temperature 0.0000001662 -STEPS SPILLAGE UPDATES - 1 0.0065541265 24 - 51 0.0065537260 26 - 101 0.0065551874 21 - 151 0.0065527031 24 - 201 0.0065536572 26 - 251 0.0065540558 19 - 301 0.0065546596 24 - 351 0.0065536251 27 - 401 0.0065539605 21 - 451 0.0065549596 24 - 501 0.0065542737 20 - 551 0.0065531318 18 - - ---> SpillageTemp 40 - Temperature 0.0000001329 -STEPS SPILLAGE UPDATES - 1 0.0065534240 20 - 51 0.0065533656 21 - 101 0.0065536993 19 - 151 0.0065520887 24 - 201 0.0065522426 24 - 251 0.0065528936 20 - 301 0.0065518071 21 - 351 0.0065534119 21 - 401 0.0065518659 24 - 451 0.0065528226 20 - 501 0.0065531579 27 - 551 0.0065522423 21 - - ---> SpillageTemp 41 - Temperature 0.0000001063 -STEPS SPILLAGE UPDATES - 1 0.0065526617 19 - 51 0.0065525645 25 - 101 0.0065511737 19 - 151 0.0065514992 26 - 201 0.0065517115 15 - 251 0.0065517922 24 - 301 0.0065518090 14 - 351 0.0065528266 20 - 401 0.0065513905 16 - 451 0.0065527253 20 - 501 0.0065514347 19 - 551 0.0065514993 23 - - ---> SpillageTemp 42 - Temperature 0.0000000851 -STEPS SPILLAGE UPDATES - 1 0.0065517199 21 - 51 0.0065510908 18 - 101 0.0065510470 11 - 151 0.0065509611 21 - 201 0.0065517707 15 - 251 0.0065516551 13 - 301 0.0065506368 21 - 351 0.0065516195 23 - 401 0.0065516329 17 - 451 0.0065511836 12 - 501 0.0065511453 24 - 551 0.0065514618 26 - - ---> SpillageTemp 43 - Temperature 0.0000000681 -STEPS SPILLAGE UPDATES - 1 0.0065503212 16 - 51 0.0065509935 19 - 101 0.0065518127 20 - 151 0.0065504528 18 - 201 0.0065511427 13 - 251 0.0065509583 15 - 301 0.0065507976 17 - 351 0.0065507123 14 - 401 0.0065509404 22 - 451 0.0065514212 21 - 501 0.0065505909 9 - 551 0.0065508486 18 - - ---> SpillageTemp 44 - Temperature 0.0000000544 -STEPS SPILLAGE UPDATES - 1 0.0065501804 19 - 51 0.0065504614 12 - 101 0.0065505203 14 - 151 0.0065505615 20 - 201 0.0065505511 16 - 251 0.0065500811 19 - 301 0.0065509632 19 - 351 0.0065506757 19 - 401 0.0065499905 18 - 451 0.0065499084 16 - 501 0.0065499398 16 - 551 0.0065500218 18 - - ---> SpillageTemp 45 - Temperature 0.0000000436 -STEPS SPILLAGE UPDATES - 1 0.0065500461 20 - 51 0.0065497474 13 - 101 0.0065499545 10 - 151 0.0065502891 15 - 201 0.0065500102 16 - 251 0.0065502547 15 - 301 0.0065499492 27 - 351 0.0065498898 17 - 401 0.0065502115 15 - 451 0.0065500951 12 - 501 0.0065505991 21 - 551 0.0065504873 22 - - ---> SpillageTemp 46 - Temperature 0.0000000348 -STEPS SPILLAGE UPDATES - 1 0.0065503778 18 - 51 0.0065497711 21 - 101 0.0065499397 9 - 151 0.0065499432 17 - 201 0.0065495927 15 - 251 0.0065498009 12 - 301 0.0065497651 23 - 351 0.0065497320 17 - 401 0.0065501874 24 - 451 0.0065496428 19 - 501 0.0065496749 15 - 551 0.0065498026 16 - - ---> SpillageTemp 47 - Temperature 0.0000000279 -STEPS SPILLAGE UPDATES - 1 0.0065500547 18 - 51 0.0065494588 16 - 101 0.0065494937 13 - 151 0.0065496423 16 - 201 0.0065498781 14 - 251 0.0065495440 13 - 301 0.0065495588 19 - 351 0.0065494364 13 - 401 0.0065495477 19 - 451 0.0065496920 16 - 501 0.0065495393 19 - 551 0.0065498457 28 - - ---> SpillageTemp 48 - Temperature 0.0000000223 -STEPS SPILLAGE UPDATES - 1 0.0065498534 16 - 51 0.0065493489 13 - 101 0.0065494370 19 - 151 0.0065496034 21 - 201 0.0065494533 16 - 251 0.0065495918 16 - 301 0.0065494163 17 - 351 0.0065493525 21 - 401 0.0065494855 15 - 451 0.0065494784 21 - 501 0.0065494891 26 - 551 0.0065495049 21 - - ---> SpillageTemp 49 - Temperature 0.0000000178 -STEPS SPILLAGE UPDATES - 1 0.0065494168 14 - 51 0.0065494503 19 - 101 0.0065492287 15 - 151 0.0065493483 14 - 201 0.0065494593 12 - 251 0.0065494462 19 - 301 0.0065493581 19 - 351 0.0065491776 15 - 401 0.0065493382 13 - 451 0.0065493284 12 - 501 0.0065491535 16 - 551 0.0065492402 19 - - ---> SpillageTemp 50 - Temperature 0.0000000143 -STEPS SPILLAGE UPDATES - 1 0.0065493676 18 - 51 0.0065492518 24 - 101 0.0065492531 9 - 151 0.0065491902 15 - 201 0.0065492439 15 - 251 0.0065492578 20 - 301 0.0065492363 25 - 351 0.0065492190 15 - 401 0.0065493228 14 - 451 0.0065492413 18 - 501 0.0065492754 25 - 551 0.0065492631 13 - - - Spillage at final temperature 0.0065491881 - Orbital 1 Initial E_kin 101.6381037156 - Orbital 2 Initial E_kin 178.2369425549 - Orbital 3 Initial E_kin 20.0679136650 - 1s 10.2 101.8046835250 - 1p 1.782e+01 189.5205301161 - 1d 2.007e+00 11.9235032666 - Notice: Change temperature of orbital 1 to 7.135976083 - Notice: Change temperature of orbital 2 to 7.135976083 - Notice: Change temperature of orbital 3 to 7.135976083 - 51s 7.136e+00 72.1257446840 - 51p 7.136e+00 37.2581235478 - 51d 7.136e+00 10.5249263242 - 101s 7.136e+00 61.2477765461 - 101p 7.136e+00 23.6830374199 - 101d 7.136e+00 32.2986674003 - 151s 7.136e+00 83.6109481128 - 151p 7.136e+00 36.2843389977 - 151d 7.136e+00 6.1263866264 - 201s 7.136e+00 62.0659660845 - 201p 7.136e+00 18.3521033623 - 201d 7.136e+00 17.9776286183 - 251s 7.136e+00 70.8453417452 - 251p 7.136e+00 16.7795971785 - 251d 7.136e+00 7.1300039311 - 301s 7.136e+00 72.0428554014 - 301p 7.136e+00 16.6768452308 - 301d 7.136e+00 6.5232057569 - 351s 7.136e+00 79.8035317127 - 351p 7.136e+00 25.0224951297 - 351d 7.136e+00 9.4802327192 - 401s 7.136e+00 68.1922958799 - 401p 7.136e+00 24.5177161407 - 401d 7.136e+00 7.0925088114 - 451s 7.136e+00 51.9865316212 - 451p 7.136e+00 19.0620495949 - 451d 7.136e+00 8.2574034844 - 501s 7.136e+00 76.9034474222 - 501p 7.136e+00 14.4017315602 - 501d 7.136e+00 13.4282287453 - 551s 7.136e+00 51.8201822144 - 551p 7.136e+00 14.0026677605 - 551d 7.136e+00 11.5801750065 - Temperature for orbital 1 = 5.70878 - Temperature for orbital 2 = 5.70878 - Temperature for orbital 3 = 5.70878 - new kappa=1.01 - 1s 5.709e+00 60.6109965404 - 1p 5.709e+00 25.6069382561 - 1d 5.709e+00 13.7205829165 - 51s 5.709e+00 63.2992961662 - 51p 5.709e+00 25.2915940505 - 51d 5.709e+00 7.2887551571 - 101s 5.709e+00 58.1957105214 - 101p 5.709e+00 40.6564883067 - 101d 5.709e+00 8.2588134480 - 151s 5.709e+00 39.0444152006 - 151p 5.709e+00 18.1846461821 - 151d 5.709e+00 11.4755426454 - 201s 5.709e+00 51.1674116430 - 201p 5.709e+00 23.7819998252 - 201d 5.709e+00 11.2587942007 - 251s 5.709e+00 54.4957228779 - 251p 5.709e+00 26.7730449422 - 251d 5.709e+00 9.4164591791 - 301s 5.709e+00 63.8216705633 - 301p 5.709e+00 9.2157700114 - 301d 5.709e+00 7.7779471282 - 351s 5.709e+00 54.3916383695 - 351p 5.709e+00 26.5380272391 - 351d 5.709e+00 10.6193849043 - 401s 5.709e+00 37.3523681841 - 401p 5.709e+00 29.5082438166 - 401d 5.709e+00 14.6250605098 - 451s 5.709e+00 34.7955834563 - 451p 5.709e+00 16.7526397601 - 451d 5.709e+00 9.9510943336 - 501s 5.709e+00 57.3856726431 - 501p 5.709e+00 17.5698285867 - 501d 5.709e+00 6.5348699186 - 551s 5.709e+00 61.6844106994 - 551p 5.709e+00 37.3051504111 - 551d 5.709e+00 11.9198297481 - Temperature for orbital 1 = 4.56702 - Temperature for orbital 2 = 4.56702 - Temperature for orbital 3 = 4.56702 - new kappa=1.01 - 1s 4.567e+00 52.9304010453 - 1p 4.567e+00 13.7451836963 - 1d 4.567e+00 6.0465166738 - 51s 4.567e+00 39.4731338398 - 51p 4.567e+00 21.9058835278 - 51d 4.567e+00 16.1883397113 - 101s 4.567e+00 44.5186319426 - 101p 4.567e+00 22.5136817250 - 101d 4.567e+00 17.1945155809 - 151s 4.567e+00 25.2286004862 - 151p 4.567e+00 13.4944008549 - 151d 4.567e+00 7.3917909298 - 201s 4.567e+00 36.6983852996 - 201p 4.567e+00 12.3142224637 - 201d 4.567e+00 8.6667518556 - 251s 4.567e+00 40.9140748869 - 251p 4.567e+00 20.8619710342 - 251d 4.567e+00 6.8616619048 - 301s 4.567e+00 38.6297648164 - 301p 4.567e+00 15.9647536035 - 301d 4.567e+00 10.5772810432 - 351s 4.567e+00 41.9590969028 - 351p 4.567e+00 18.0859152699 - 351d 4.567e+00 11.1627054772 - 401s 4.567e+00 62.0356095580 - 401p 4.567e+00 10.7153125031 - 401d 4.567e+00 6.8592109131 - 451s 4.567e+00 33.8749756421 - 451p 4.567e+00 7.2790098138 - 451d 4.567e+00 6.7269301828 - 501s 4.567e+00 51.7126303447 - 501p 4.567e+00 15.0720509692 - 501d 4.567e+00 7.3917458978 - 551s 4.567e+00 47.4521485825 - 551p 4.567e+00 17.0788121987 - 551d 4.567e+00 8.3279326520 - Temperature for orbital 1 = 3.65362 - Temperature for orbital 2 = 3.65362 - Temperature for orbital 3 = 3.65362 - new kappa=1.01 - 1s 3.654e+00 41.4211617766 - 1p 3.654e+00 17.7695337039 - 1d 3.654e+00 7.8435475722 - 51s 3.654e+00 39.4734943548 - 51p 3.654e+00 8.0486878830 - 51d 3.654e+00 10.6181543673 - 101s 3.654e+00 51.1458371422 - 101p 3.654e+00 15.4951933550 - 101d 3.654e+00 8.0882464326 - 151s 3.654e+00 38.4777637274 - 151p 3.654e+00 21.3939248701 - 151d 3.654e+00 5.9107343889 - 201s 3.654e+00 25.2401446600 - 201p 3.654e+00 15.6436408651 - 201d 3.654e+00 6.6331074047 - 251s 3.654e+00 23.4383523220 - 251p 3.654e+00 29.1846834359 - 251d 3.654e+00 8.0019559694 - 301s 3.654e+00 48.7362739968 - 301p 3.654e+00 12.3925239641 - 301d 3.654e+00 14.2175114749 - 351s 3.654e+00 25.1918923543 - 351p 3.654e+00 21.6694715541 - 351d 3.654e+00 5.9297199922 - 401s 3.654e+00 26.1665256866 - 401p 3.654e+00 14.5764612860 - 401d 3.654e+00 6.8323024680 - 451s 3.654e+00 30.4259383396 - 451p 3.654e+00 15.8965825545 - 451d 3.654e+00 7.6187622310 - 501s 3.654e+00 33.8957911036 - 501p 3.654e+00 14.3028778586 - 501d 3.654e+00 8.4471525389 - 551s 3.654e+00 27.7938818719 - 551p 3.654e+00 11.9422434970 - 551d 3.654e+00 7.5248981664 - Temperature for orbital 1 = 2.9229 - Temperature for orbital 2 = 2.9229 - Temperature for orbital 3 = 2.9229 - new kappa=1.01 - 1s 2.923e+00 45.1421338033 - 1p 2.923e+00 15.4330690548 - 1d 2.923e+00 6.6899209725 - 51s 2.923e+00 37.0795164772 - 51p 2.923e+00 21.1503180890 - 51d 2.923e+00 10.3640787177 - 101s 2.923e+00 30.8410901631 - 101p 2.923e+00 12.8373930750 - 101d 2.923e+00 9.0605947665 - 151s 2.923e+00 39.1930713925 - 151p 2.923e+00 13.1025170351 - 151d 2.923e+00 6.7282060690 - 201s 2.923e+00 33.8191342579 - 201p 2.923e+00 14.0741038877 - 201d 2.923e+00 10.9545113430 - 251s 2.923e+00 24.8172613282 - 251p 2.923e+00 12.2368157406 - 251d 2.923e+00 8.1896889891 - 301s 2.923e+00 25.4028300811 - 301p 2.923e+00 13.7477093144 - 301d 2.923e+00 7.0117682816 - 351s 2.923e+00 36.4972185224 - 351p 2.923e+00 11.1838107272 - 351d 2.923e+00 8.5852826136 - 401s 2.923e+00 30.6339970803 - 401p 2.923e+00 22.1587743618 - 401d 2.923e+00 8.4454117589 - 451s 2.923e+00 35.2260722801 - 451p 2.923e+00 15.0531663372 - 451d 2.923e+00 10.0009424710 - 501s 2.923e+00 23.4125619811 - 501p 2.923e+00 11.8283569210 - 501d 2.923e+00 7.2227987652 - 551s 2.923e+00 29.0506909282 - 551p 2.923e+00 13.1245941859 - 551d 2.923e+00 7.3343953827 - Temperature for orbital 1 = 2.33832 - Temperature for orbital 2 = 2.33832 - Temperature for orbital 3 = 2.33832 - new kappa=1.01 - 1s 2.338e+00 26.1997326226 - 1p 2.338e+00 16.9406640127 - 1d 2.338e+00 8.4156564158 - 51s 2.338e+00 24.7945196131 - 51p 2.338e+00 10.0554325254 - 51d 2.338e+00 6.7059444805 - 101s 2.338e+00 30.1955803807 - 101p 2.338e+00 12.3500787182 - 101d 2.338e+00 7.8585579275 - 151s 2.338e+00 31.3311018263 - 151p 2.338e+00 16.8857605655 - 151d 2.338e+00 7.6790290904 - 201s 2.338e+00 27.5191826599 - 201p 2.338e+00 8.7537314363 - 201d 2.338e+00 6.5550918200 - 251s 2.338e+00 29.7888491865 - 251p 2.338e+00 16.3846221693 - 251d 2.338e+00 5.7559896731 - 301s 2.338e+00 25.5685610920 - 301p 2.338e+00 12.4404849246 - 301d 2.338e+00 9.7147573544 - 351s 2.338e+00 42.0168961662 - 351p 2.338e+00 14.4892406537 - 351d 2.338e+00 6.8063385808 - 401s 2.338e+00 25.7033106126 - 401p 2.338e+00 18.8515227419 - 401d 2.338e+00 7.5757798825 - 451s 2.338e+00 28.5443392668 - 451p 2.338e+00 18.5710602622 - 451d 2.338e+00 8.3405913010 - 501s 2.338e+00 19.6808635718 - 501p 2.338e+00 10.3580826074 - 501d 2.338e+00 7.9485119272 - 551s 2.338e+00 33.9489015106 - 551p 2.338e+00 17.7223856305 - 551d 2.338e+00 6.9391778013 - Temperature for orbital 1 = 1.87065 - Temperature for orbital 2 = 1.87065 - Temperature for orbital 3 = 1.87065 - new kappa=1.01 - 1s 1.871e+00 21.2183721372 - 1p 1.871e+00 14.9064229213 - 1d 1.871e+00 6.0350200856 - 51s 1.871e+00 18.8078955634 - 51p 1.871e+00 12.6159211462 - 51d 1.871e+00 5.6371881021 - 101s 1.871e+00 24.7383625328 - 101p 1.871e+00 15.6311442315 - 101d 1.871e+00 9.2582548982 - 151s 1.871e+00 23.7275470861 - 151p 1.871e+00 12.0207294304 - 151d 1.871e+00 6.1174732043 - 201s 1.871e+00 20.1370351625 - 201p 1.871e+00 21.4028408039 - 201d 1.871e+00 7.1035916395 - 251s 1.871e+00 24.0081734824 - 251p 1.871e+00 11.1462338676 - 251d 1.871e+00 6.8456483930 - 301s 1.871e+00 21.6669508815 - 301p 1.871e+00 13.7183075076 - 301d 1.871e+00 5.9211185807 - 351s 1.871e+00 21.4612638494 - 351p 1.871e+00 16.5435087994 - 351d 1.871e+00 12.8474982421 - 401s 1.871e+00 25.0737753423 - 401p 1.871e+00 10.7812699855 - 401d 1.871e+00 7.1391417138 - 451s 1.871e+00 17.0557739276 - 451p 1.871e+00 21.1699752965 - 451d 1.871e+00 9.3314480818 - 501s 1.871e+00 23.2581580835 - 501p 1.871e+00 14.0714290529 - 501d 1.871e+00 12.7760581795 - 551s 1.871e+00 21.3644146520 - 551p 1.871e+00 11.9075082050 - 551d 1.871e+00 9.7535451869 - Temperature for orbital 1 = 1.49652 - Temperature for orbital 2 = 1.49652 - Temperature for orbital 3 = 1.49652 - new kappa=1.01 - 1s 1.497e+00 25.5606993705 - 1p 1.497e+00 11.3564901259 - 1d 1.497e+00 6.6943393953 - 51s 1.497e+00 25.2995261287 - 51p 1.497e+00 18.3514705974 - 51d 1.497e+00 8.3252871396 - 101s 1.497e+00 25.9744829114 - 101p 1.497e+00 17.6226013605 - 101d 1.497e+00 6.2453864013 - 151s 1.497e+00 20.3626973063 - 151p 1.497e+00 10.2932193790 - 151d 1.497e+00 6.1077135135 - 201s 1.497e+00 17.2854592193 - 201p 1.497e+00 14.1868784557 - 201d 1.497e+00 5.2394252297 - 251s 1.497e+00 20.7038009286 - 251p 1.497e+00 8.4924957831 - 251d 1.497e+00 5.0890590908 - 301s 1.497e+00 17.4103507606 - 301p 1.497e+00 12.2861524089 - 301d 1.497e+00 6.8571495858 - 351s 1.497e+00 26.4942046678 - 351p 1.497e+00 9.2374112820 - 351d 1.497e+00 5.9380212221 - 401s 1.497e+00 20.6071283778 - 401p 1.497e+00 15.8664370379 - 401d 1.497e+00 5.5503148450 - 451s 1.497e+00 17.1041238762 - 451p 1.497e+00 12.5469903620 - 451d 1.497e+00 8.7423069854 - 501s 1.497e+00 18.5962884850 - 501p 1.497e+00 10.9423276888 - 501d 1.497e+00 5.4708310236 - 551s 1.497e+00 20.2207283045 - 551p 1.497e+00 7.0696297073 - 551d 1.497e+00 4.7693690667 - Temperature for orbital 1 = 1.19722 - Temperature for orbital 2 = 1.19722 - Temperature for orbital 3 = 1.19722 - new kappa=1.01 - 1s 1.197e+00 31.2172490815 - 1p 1.197e+00 11.9577616641 - 1d 1.197e+00 6.4976603483 - 51s 1.197e+00 20.0842582982 - 51p 1.197e+00 13.6761787801 - 51d 1.197e+00 7.0166245704 - 101s 1.197e+00 15.5859609459 - 101p 1.197e+00 11.7865275445 - 101d 1.197e+00 6.6953310521 - 151s 1.197e+00 24.9713165284 - 151p 1.197e+00 9.0123329440 - 151d 1.197e+00 5.4706288906 - 201s 1.197e+00 13.6249232775 - 201p 1.197e+00 9.0998644685 - 201d 1.197e+00 7.5191980196 - 251s 1.197e+00 21.3628855889 - 251p 1.197e+00 9.9021908439 - 251d 1.197e+00 6.6888023096 - 301s 1.197e+00 18.9473782443 - 301p 1.197e+00 10.2915769840 - 301d 1.197e+00 7.1577103710 - 351s 1.197e+00 17.7330034894 - 351p 1.197e+00 12.7903020355 - 351d 1.197e+00 5.5035889300 - 401s 1.197e+00 17.6786788998 - 401p 1.197e+00 9.4802711677 - 401d 1.197e+00 7.7750748957 - 451s 1.197e+00 15.0302530414 - 451p 1.197e+00 11.5340567953 - 451d 1.197e+00 5.5927113723 - 501s 1.197e+00 14.1457508884 - 501p 1.197e+00 9.2541134586 - 501d 1.197e+00 5.8888821715 - 551s 1.197e+00 23.5907414473 - 551p 1.197e+00 9.4872220008 - 551d 1.197e+00 6.6228943553 - Temperature for orbital 1 = 0.957774 - Temperature for orbital 2 = 0.957774 - Temperature for orbital 3 = 0.957774 - new kappa=1.01 - 1s 9.578e-01 16.1096318584 - 1p 9.578e-01 8.4206643419 - 1d 9.578e-01 6.1743878714 - 51s 9.578e-01 13.9242452822 - 51p 9.578e-01 8.9596706359 - 51d 9.578e-01 5.3846662919 - 101s 9.578e-01 18.9774042790 - 101p 9.578e-01 8.4878829523 - 101d 9.578e-01 6.1133017015 - 151s 9.578e-01 15.6456616628 - 151p 9.578e-01 9.8358195335 - 151d 9.578e-01 5.9738419046 - 201s 9.578e-01 16.7640246996 - 201p 9.578e-01 9.5721507547 - 201d 9.578e-01 6.0016434872 - 251s 9.578e-01 15.3735436206 - 251p 9.578e-01 13.0873553399 - 251d 9.578e-01 5.4787770977 - 301s 9.578e-01 20.0470924582 - 301p 9.578e-01 9.8840829516 - 301d 9.578e-01 8.7965098286 - 351s 9.578e-01 16.2096094096 - 351p 9.578e-01 12.2532514366 - 351d 9.578e-01 7.3921828268 - 401s 9.578e-01 14.5062864640 - 401p 9.578e-01 8.3256858646 - 401d 9.578e-01 5.7036329981 - 451s 9.578e-01 15.9904674789 - 451p 9.578e-01 9.4992397952 - 451d 9.578e-01 5.1155313329 - 501s 9.578e-01 20.0485876214 - 501p 9.578e-01 11.4835349573 - 501d 9.578e-01 5.9672875154 - 551s 9.578e-01 16.7325002861 - 551p 9.578e-01 7.7021031578 - 551d 9.578e-01 5.0057181309 - Temperature for orbital 1 = 0.76622 - Temperature for orbital 2 = 0.76622 - Temperature for orbital 3 = 0.76622 - new kappa=1.01 - 1s 7.662e-01 18.5030310308 - 1p 7.662e-01 6.1938599730 - 1d 7.662e-01 5.8072878094 - 51s 7.662e-01 12.0144129727 - 51p 7.662e-01 10.6135247998 - 51d 7.662e-01 5.3872106325 - 101s 7.662e-01 16.3920017626 - 101p 7.662e-01 9.2061351100 - 101d 7.662e-01 7.1704627156 - 151s 7.662e-01 19.9983897930 - 151p 7.662e-01 7.0200983380 - 151d 7.662e-01 5.6686710230 - 201s 7.662e-01 12.7217123718 - 201p 7.662e-01 8.7551382184 - 201d 7.662e-01 6.6360349846 - 251s 7.662e-01 11.6223001276 - 251p 7.662e-01 11.7946513568 - 251d 7.662e-01 5.4322049762 - 301s 7.662e-01 15.9850073753 - 301p 7.662e-01 8.3693345168 - 301d 7.662e-01 7.9504427094 - 351s 7.662e-01 15.3829094254 - 351p 7.662e-01 10.8574618043 - 351d 7.662e-01 8.0744196577 - 401s 7.662e-01 17.4387882139 - 401p 7.662e-01 7.8337371587 - 401d 7.662e-01 5.5000965327 - 451s 7.662e-01 11.3319796527 - 451p 7.662e-01 8.5502978627 - 451d 7.662e-01 5.4017523458 - 501s 7.662e-01 12.7582444757 - 501p 7.662e-01 9.7747293286 - 501d 7.662e-01 5.3841940073 - 551s 7.662e-01 12.8602209705 - 551p 7.662e-01 8.6597124051 - 551d 7.662e-01 5.2308010259 - Temperature for orbital 1 = 0.612976 - Temperature for orbital 2 = 0.612976 - Temperature for orbital 3 = 0.612976 - new kappa=1.01 - 1s 6.130e-01 15.6405556598 - 1p 6.130e-01 9.2015944012 - 1d 6.130e-01 6.9548995204 - 51s 6.130e-01 16.3293766785 - 51p 6.130e-01 7.0227643711 - 51d 6.130e-01 5.5717651669 - 101s 6.130e-01 14.3622279234 - 101p 6.130e-01 11.2041264611 - 101d 6.130e-01 8.5198484285 - 151s 6.130e-01 17.5791199171 - 151p 6.130e-01 7.3563472923 - 151d 6.130e-01 5.3621230424 - 201s 6.130e-01 11.6673678422 - 201p 6.130e-01 6.1902052864 - 201d 6.130e-01 5.9920000633 - 251s 6.130e-01 15.1848007578 - 251p 6.130e-01 7.6298358115 - 251d 6.130e-01 5.4581333921 - 301s 6.130e-01 11.8465035129 - 301p 6.130e-01 6.9244603988 - 301d 6.130e-01 5.9543274456 - 351s 6.130e-01 11.2057382430 - 351p 6.130e-01 5.2204276250 - 351d 6.130e-01 5.4196316702 - 401s 6.130e-01 13.1942914480 - 401p 6.130e-01 7.9155360228 - 401d 6.130e-01 6.5707918498 - 451s 6.130e-01 9.4846941312 - 451p 6.130e-01 7.9051055590 - 451d 6.130e-01 6.1290583605 - 501s 6.130e-01 11.6280620957 - 501p 6.130e-01 10.1210353335 - 501d 6.130e-01 5.5813780806 - 551s 6.130e-01 17.8275757954 - 551p 6.130e-01 8.6100674430 - 551d 6.130e-01 7.5337646871 - Temperature for orbital 1 = 0.490381 - Temperature for orbital 2 = 0.490381 - Temperature for orbital 3 = 0.490381 - new kappa=1.01 - 1s 4.904e-01 12.6443577096 - 1p 4.904e-01 7.3768133906 - 1d 4.904e-01 5.8804282884 - 51s 4.904e-01 11.9149565786 - 51p 4.904e-01 8.2245968193 - 51d 4.904e-01 5.6129632056 - 101s 4.904e-01 11.5471484925 - 101p 4.904e-01 6.7194904595 - 101d 4.904e-01 4.7648252315 - 151s 4.904e-01 10.2039552435 - 151p 4.904e-01 6.0274116453 - 151d 4.904e-01 5.7178652480 - 201s 4.904e-01 9.9436426844 - 201p 4.904e-01 8.0333803173 - 201d 4.904e-01 5.3015352131 - 251s 4.904e-01 12.2206324506 - 251p 4.904e-01 8.0412136669 - 251d 4.904e-01 5.8507660667 - 301s 4.904e-01 10.9433938037 - 301p 4.904e-01 6.6103815820 - 301d 4.904e-01 6.6440586309 - 351s 4.904e-01 12.2326548368 - 351p 4.904e-01 10.7564159147 - 351d 4.904e-01 5.5673977387 - 401s 4.904e-01 9.7981509261 - 401p 4.904e-01 9.6628546549 - 401d 4.904e-01 5.2867498827 - 451s 4.904e-01 10.0083134428 - 451p 4.904e-01 6.8375112645 - 451d 4.904e-01 8.1416544895 - 501s 4.904e-01 9.8644271857 - 501p 4.904e-01 9.1614214958 - 501d 4.904e-01 5.4481048122 - 551s 4.904e-01 9.9713221691 - 551p 4.904e-01 10.8330406381 - 551d 4.904e-01 5.4541603774 - Temperature for orbital 1 = 0.392304 - Temperature for orbital 2 = 0.392304 - Temperature for orbital 3 = 0.392304 - new kappa=1.01 - 1s 3.923e-01 8.4819510531 - 1p 3.923e-01 7.1177289043 - 1d 3.923e-01 5.0387544705 - 51s 3.923e-01 9.9030330449 - 51p 3.923e-01 7.0252513870 - 51d 3.923e-01 6.0207076492 - 101s 3.923e-01 11.1390360296 - 101p 3.923e-01 7.9338410379 - 101d 3.923e-01 5.2091176648 - 151s 3.923e-01 8.3924163890 - 151p 3.923e-01 6.4011630311 - 151d 3.923e-01 5.6407926598 - 201s 3.923e-01 10.6709977302 - 201p 3.923e-01 8.7393184479 - 201d 3.923e-01 5.7671816462 - 251s 3.923e-01 9.5829700867 - 251p 3.923e-01 7.1342617073 - 251d 3.923e-01 5.3741642921 - 301s 3.923e-01 9.9503155234 - 301p 3.923e-01 5.0619626330 - 301d 3.923e-01 5.8652237308 - 351s 3.923e-01 9.2274268475 - 351p 3.923e-01 7.1243649688 - 351d 3.923e-01 5.4520775358 - 401s 3.923e-01 12.8621455377 - 401p 3.923e-01 6.8465642947 - 401d 3.923e-01 5.4514824981 - 451s 3.923e-01 9.3518101999 - 451p 3.923e-01 6.6181572721 - 451d 3.923e-01 5.4015551776 - 501s 3.923e-01 7.0921473898 - 501p 3.923e-01 7.6104637516 - 501d 3.923e-01 5.3879645280 - 551s 3.923e-01 9.6213581691 - 551p 3.923e-01 7.0469578337 - 551d 3.923e-01 5.5721329872 - Temperature for orbital 1 = 0.313844 - Temperature for orbital 2 = 0.313844 - Temperature for orbital 3 = 0.313844 - new kappa=1.01 - 1s 3.138e-01 8.6402056205 - 1p 3.138e-01 6.0924278223 - 1d 3.138e-01 5.5335274069 - 51s 3.138e-01 6.8162999262 - 51p 3.138e-01 7.1648690049 - 51d 3.138e-01 5.1614288379 - 101s 3.138e-01 8.9716650313 - 101p 3.138e-01 5.5045684854 - 101d 3.138e-01 5.0616940013 - 151s 3.138e-01 9.2011985995 - 151p 3.138e-01 6.6962204435 - 151d 3.138e-01 5.1268198691 - 201s 3.138e-01 7.9662018160 - 201p 3.138e-01 7.6838081689 - 201d 3.138e-01 5.0991684572 - 251s 3.138e-01 9.8898966861 - 251p 3.138e-01 5.9721236301 - 251d 3.138e-01 5.4890030344 - 301s 3.138e-01 8.1856039877 - 301p 3.138e-01 6.9753666296 - 301d 3.138e-01 5.4306053306 - 351s 3.138e-01 10.0859928553 - 351p 3.138e-01 6.6816211147 - 351d 3.138e-01 6.2789038482 - 401s 3.138e-01 9.6188645367 - 401p 3.138e-01 6.6129374595 - 401d 3.138e-01 5.5113289257 - 451s 3.138e-01 9.2362478934 - 451p 3.138e-01 5.7043015294 - 451d 3.138e-01 5.5092242871 - 501s 3.138e-01 9.0784599500 - 501p 3.138e-01 5.9598518135 - 501d 3.138e-01 5.0379487598 - 551s 3.138e-01 8.1942466426 - 551p 3.138e-01 6.1295513885 - 551d 3.138e-01 6.2209242357 - Temperature for orbital 1 = 0.251075 - Temperature for orbital 2 = 0.251075 - Temperature for orbital 3 = 0.251075 - new kappa=1.01 - 1s 2.511e-01 10.8036174988 - 1p 2.511e-01 5.1661450967 - 1d 2.511e-01 4.9138441152 - 51s 2.511e-01 8.6052833448 - 51p 2.511e-01 6.7011287111 - 51d 2.511e-01 5.6579481261 - 101s 2.511e-01 7.3388537161 - 101p 2.511e-01 6.5109390098 - 101d 2.511e-01 4.8508016084 - 151s 2.511e-01 9.5154778062 - 151p 2.511e-01 5.5523295683 - 151d 2.511e-01 5.5766925745 - 201s 2.511e-01 7.9307616696 - 201p 2.511e-01 6.0528158341 - 201d 2.511e-01 5.3460414401 - 251s 2.511e-01 8.9664514301 - 251p 2.511e-01 6.7998129897 - 251d 2.511e-01 5.0355028142 - 301s 2.511e-01 8.7235704703 - 301p 2.511e-01 7.1980766220 - 301d 2.511e-01 5.1376268664 - 351s 2.511e-01 7.9498451553 - 351p 2.511e-01 6.6113574158 - 351d 2.511e-01 5.1242118908 - 401s 2.511e-01 8.6534718190 - 401p 2.511e-01 6.2049223539 - 401d 2.511e-01 4.8587204914 - 451s 2.511e-01 7.5884305545 - 451p 2.511e-01 5.6867306161 - 451d 2.511e-01 5.2218980435 - 501s 2.511e-01 8.4757464009 - 501p 2.511e-01 6.5022492796 - 501d 2.511e-01 5.3352965789 - 551s 2.511e-01 7.6360782532 - 551p 2.511e-01 7.9532271987 - 551d 2.511e-01 5.3015122252 - Temperature for orbital 1 = 0.20086 - Temperature for orbital 2 = 0.20086 - Temperature for orbital 3 = 0.20086 - new kappa=1.01 - 1s 2.009e-01 9.1175975262 - 1p 2.009e-01 6.4463934611 - 1d 2.009e-01 6.1407972620 - 51s 2.009e-01 7.3156450133 - 51p 2.009e-01 5.1518017777 - 51d 2.009e-01 5.4614175972 - 101s 2.009e-01 7.0616939288 - 101p 2.009e-01 6.2662487293 - 101d 2.009e-01 5.1690527603 - 151s 2.009e-01 8.4033262733 - 151p 2.009e-01 5.5359879508 - 151d 2.009e-01 5.2080061158 - 201s 2.009e-01 7.2596295719 - 201p 2.009e-01 5.0055056483 - 201d 2.009e-01 5.8751081011 - 251s 2.009e-01 7.1608568117 - 251p 2.009e-01 5.3378264101 - 251d 2.009e-01 5.2134932662 - 301s 2.009e-01 7.5410617533 - 301p 2.009e-01 5.3109731093 - 301d 2.009e-01 5.0775790444 - 351s 2.009e-01 6.5392531697 - 351p 2.009e-01 5.8802401797 - 351d 2.009e-01 5.2351829804 - 401s 2.009e-01 7.6707213030 - 401p 2.009e-01 5.6732851782 - 401d 2.009e-01 5.1712795941 - 451s 2.009e-01 8.2169651981 - 451p 2.009e-01 4.6673318257 - 451d 2.009e-01 4.8884252581 - 501s 2.009e-01 8.1786322943 - 501p 2.009e-01 4.9353085506 - 501d 2.009e-01 4.9774464698 - 551s 2.009e-01 8.7245183083 - 551p 2.009e-01 5.3339893311 - 551d 2.009e-01 5.1293617807 - Temperature for orbital 1 = 0.160688 - Temperature for orbital 2 = 0.160688 - Temperature for orbital 3 = 0.160688 - new kappa=1.01 - 1s 1.607e-01 6.5150507664 - 1p 1.607e-01 5.6175168806 - 1d 1.607e-01 5.1795904573 - 51s 1.607e-01 6.9735696807 - 51p 1.607e-01 5.1332546657 - 51d 1.607e-01 5.2963280797 - 101s 1.607e-01 7.0505114388 - 101p 1.607e-01 5.4086665602 - 101d 1.607e-01 4.9427541480 - 151s 1.607e-01 6.9599036452 - 151p 1.607e-01 5.2513596138 - 151d 1.607e-01 5.2314085145 - 201s 1.607e-01 7.7162973800 - 201p 1.607e-01 5.0626010214 - 201d 1.607e-01 4.7701969817 - 251s 1.607e-01 6.7850165706 - 251p 1.607e-01 5.4915760466 - 251d 1.607e-01 4.4700178171 - 301s 1.607e-01 7.3150562030 - 301p 1.607e-01 5.4589399242 - 301d 1.607e-01 5.0043772329 - 351s 1.607e-01 7.5966848270 - 351p 1.607e-01 4.9878536423 - 351d 1.607e-01 4.7512486287 - 401s 1.607e-01 6.8318705759 - 401p 1.607e-01 5.1612033988 - 401d 1.607e-01 4.9453502272 - 451s 1.607e-01 7.6302251928 - 451p 1.607e-01 4.3461857526 - 451d 1.607e-01 5.3014878915 - 501s 1.607e-01 7.2972883570 - 501p 1.607e-01 4.8092232473 - 501d 1.607e-01 4.9655844129 - 551s 1.607e-01 8.1726062536 - 551p 1.607e-01 5.0511303604 - 551d 1.607e-01 5.1808453598 - Temperature for orbital 1 = 0.12855 - Temperature for orbital 2 = 0.12855 - Temperature for orbital 3 = 0.12855 - new kappa=1.01 - 1s 1.286e-01 7.2518130118 - 1p 1.286e-01 5.2812263767 - 1d 1.286e-01 4.9100216394 - 51s 1.286e-01 6.3597906135 - 51p 1.286e-01 5.4852595656 - 51d 1.286e-01 5.3844411678 - 101s 1.286e-01 7.1563816631 - 101p 1.286e-01 4.9871274674 - 101d 1.286e-01 5.1623870260 - 151s 1.286e-01 7.1574913538 - 151p 1.286e-01 5.5301667157 - 151d 1.286e-01 5.2755218972 - 201s 1.286e-01 6.1063150464 - 201p 1.286e-01 5.4868418800 - 201d 1.286e-01 5.2224540033 - 251s 1.286e-01 6.8984898157 - 251p 1.286e-01 4.8911432617 - 251d 1.286e-01 5.0915947064 - 301s 1.286e-01 7.9428785435 - 301p 1.286e-01 5.0721492514 - 301d 1.286e-01 5.1713359426 - 351s 1.286e-01 6.0430903840 - 351p 1.286e-01 5.7587814448 - 351d 1.286e-01 5.1144115320 - 401s 1.286e-01 6.6934509335 - 401p 1.286e-01 4.8379178285 - 401d 1.286e-01 5.0176359546 - 451s 1.286e-01 6.1636240655 - 451p 1.286e-01 4.9007962438 - 451d 1.286e-01 5.1813856581 - 501s 1.286e-01 6.8734144026 - 501p 1.286e-01 4.9704522665 - 501d 1.286e-01 5.2480893971 - 551s 1.286e-01 6.6573357399 - 551p 1.286e-01 5.3013169543 - 551d 1.286e-01 5.1628016412 - Temperature for orbital 1 = 0.10284 - Temperature for orbital 2 = 0.10284 - Temperature for orbital 3 = 0.10284 - new kappa=1.01 - 1s 1.028e-01 7.6765560804 - 1p 1.028e-01 5.5533678707 - 1d 1.028e-01 4.5981231379 - 51s 1.028e-01 6.4917310134 - 51p 1.028e-01 5.6596520582 - 51d 1.028e-01 4.8710238109 - 101s 1.028e-01 5.9419333071 - 101p 1.028e-01 4.9152786938 - 101d 1.028e-01 5.0487436082 - 151s 1.028e-01 6.3159186519 - 151p 1.028e-01 4.7606613792 - 151d 1.028e-01 4.8011505517 - 201s 1.028e-01 7.1263663240 - 201p 1.028e-01 4.8253061435 - 201d 1.028e-01 5.2064330500 - 251s 1.028e-01 6.7612608939 - 251p 1.028e-01 4.4334847620 - 251d 1.028e-01 4.8717022257 - 301s 1.028e-01 5.8067940351 - 301p 1.028e-01 5.2389412062 - 301d 1.028e-01 4.8531270497 - 351s 1.028e-01 7.0450034869 - 351p 1.028e-01 4.7369584853 - 351d 1.028e-01 4.6510348853 - 401s 1.028e-01 6.9238434873 - 401p 1.028e-01 4.6710006525 - 401d 1.028e-01 4.9212551714 - 451s 1.028e-01 6.2655126403 - 451p 1.028e-01 4.9210630570 - 451d 1.028e-01 4.7666123001 - 501s 1.028e-01 6.6414052900 - 501p 1.028e-01 5.0579248493 - 501d 1.028e-01 4.7162315939 - 551s 1.028e-01 6.7956469580 - 551p 1.028e-01 4.4537711187 - 551d 1.028e-01 5.0096157152 - Temperature for orbital 1 = 0.0822722 - Temperature for orbital 2 = 0.0822722 - Temperature for orbital 3 = 0.0822722 - new kappa=1.01 - 1s 8.227e-02 6.1093801535 - 1p 8.227e-02 5.2124995162 - 1d 8.227e-02 4.5612065042 - 51s 8.227e-02 6.6962593852 - 51p 8.227e-02 4.5814941939 - 51d 8.227e-02 4.7876471005 - 101s 8.227e-02 5.8270721099 - 101p 8.227e-02 5.0318836745 - 101d 8.227e-02 4.6209095285 - 151s 8.227e-02 6.6880842215 - 151p 8.227e-02 4.5869554974 - 151d 8.227e-02 4.6578472108 - 201s 8.227e-02 6.4566896178 - 201p 8.227e-02 4.8967131302 - 201d 8.227e-02 4.7403316665 - 251s 8.227e-02 6.5780236006 - 251p 8.227e-02 4.5927750342 - 251d 8.227e-02 4.9670840328 - 301s 8.227e-02 6.4710030550 - 301p 8.227e-02 4.1284866016 - 301d 8.227e-02 4.9274157687 - 351s 8.227e-02 6.3558710288 - 351p 8.227e-02 4.3797821688 - 351d 8.227e-02 4.8799397417 - 401s 8.227e-02 6.8641075522 - 401p 8.227e-02 4.4902817889 - 401d 8.227e-02 4.8238671317 - 451s 8.227e-02 6.2040641303 - 451p 8.227e-02 4.6487241060 - 451d 8.227e-02 4.8441225775 - 501s 8.227e-02 6.6670446221 - 501p 8.227e-02 4.2255399679 - 501d 8.227e-02 4.9404730542 - 551s 8.227e-02 6.0431234684 - 551p 8.227e-02 5.0868163732 - 551d 8.227e-02 4.5833547794 - Temperature for orbital 1 = 0.0658178 - Temperature for orbital 2 = 0.0658178 - Temperature for orbital 3 = 0.0658178 - new kappa=1.01 - 1s 6.582e-02 6.2004167433 - 1p 6.582e-02 4.6330806790 - 1d 6.582e-02 4.6806642847 - 51s 6.582e-02 5.9543370953 - 51p 6.582e-02 4.9286372701 - 51d 6.582e-02 4.5611466017 - 101s 6.582e-02 5.8147374168 - 101p 6.582e-02 4.6132118131 - 101d 6.582e-02 4.7774110882 - 151s 6.582e-02 6.1000117046 - 151p 6.582e-02 3.9669173312 - 151d 6.582e-02 4.8891009977 - 201s 6.582e-02 5.9728073747 - 201p 6.582e-02 4.2940014763 - 201d 6.582e-02 4.7795536908 - 251s 6.582e-02 6.2113943760 - 251p 6.582e-02 4.6396721786 - 251d 6.582e-02 4.7582392333 - 301s 6.582e-02 5.6247854019 - 301p 6.582e-02 4.5837728612 - 301d 6.582e-02 4.5948630450 - 351s 6.582e-02 6.0089654436 - 351p 6.582e-02 4.6717396531 - 351d 6.582e-02 4.7083076137 - 401s 6.582e-02 6.4417903547 - 401p 6.582e-02 4.3936123145 - 401d 6.582e-02 4.7119249468 - 451s 6.582e-02 5.1955225587 - 451p 6.582e-02 4.8698317630 - 451d 6.582e-02 5.0725076977 - 501s 6.582e-02 5.6451173757 - 501p 6.582e-02 4.7543042021 - 501d 6.582e-02 4.8045415836 - 551s 6.582e-02 5.3342245519 - 551p 6.582e-02 5.3913608775 - 551d 6.582e-02 4.7159596062 - Temperature for orbital 1 = 0.0526542 - Temperature for orbital 2 = 0.0526542 - Temperature for orbital 3 = 0.0526542 - new kappa=1.01 - 1s 5.265e-02 6.2262815708 - 1p 5.265e-02 4.9708411680 - 1d 5.265e-02 4.8361775711 - 51s 5.265e-02 5.4704655600 - 51p 5.265e-02 4.8794648676 - 51d 5.265e-02 4.8051736791 - 101s 5.265e-02 6.0548164834 - 101p 5.265e-02 4.7395178443 - 101d 5.265e-02 4.5688372052 - 151s 5.265e-02 5.5444065132 - 151p 5.265e-02 4.9675139627 - 151d 5.265e-02 4.7118231402 - 201s 5.265e-02 5.2658145667 - 201p 5.265e-02 5.0269374377 - 201d 5.265e-02 5.0270700016 - 251s 5.265e-02 5.3711177872 - 251p 5.265e-02 4.4361696567 - 251d 5.265e-02 4.7173072712 - 301s 5.265e-02 5.5745230035 - 301p 5.265e-02 4.8760895233 - 301d 5.265e-02 4.8464020192 - 351s 5.265e-02 5.4385261278 - 351p 5.265e-02 4.8273088072 - 351d 5.265e-02 4.5750893797 - 401s 5.265e-02 5.3669062443 - 401p 5.265e-02 4.8205636654 - 401d 5.265e-02 4.7871699433 - 451s 5.265e-02 5.4882455905 - 451p 5.265e-02 4.5230518297 - 451d 5.265e-02 4.7738679958 - 501s 5.265e-02 5.4080242321 - 501p 5.265e-02 4.4868639843 - 501d 5.265e-02 4.7643704877 - 551s 5.265e-02 5.0717072987 - 551p 5.265e-02 5.1614120793 - 551d 5.265e-02 4.6824064518 - Temperature for orbital 1 = 0.0421234 - Temperature for orbital 2 = 0.0421234 - Temperature for orbital 3 = 0.0421234 - new kappa=1.01 - 1s 4.212e-02 5.4678920030 - 1p 4.212e-02 4.5364312513 - 1d 4.212e-02 4.9348093446 - 51s 4.212e-02 5.5297375932 - 51p 4.212e-02 4.2056951282 - 51d 4.212e-02 5.0527093890 - 101s 4.212e-02 5.2780950919 - 101p 4.212e-02 4.5484388160 - 101d 4.212e-02 4.8519778756 - 151s 4.212e-02 5.4889409716 - 151p 4.212e-02 4.5627872155 - 151d 4.212e-02 4.8000150639 - 201s 4.212e-02 5.8461403549 - 201p 4.212e-02 4.2605025970 - 201d 4.212e-02 4.8957484773 - 251s 4.212e-02 5.7467355250 - 251p 4.212e-02 4.1205249896 - 251d 4.212e-02 4.8175485572 - 301s 4.212e-02 5.7726244368 - 301p 4.212e-02 4.0688784624 - 301d 4.212e-02 4.7921578382 - 351s 4.212e-02 5.4218987893 - 351p 4.212e-02 4.4245215436 - 351d 4.212e-02 4.7662534958 - 401s 4.212e-02 5.4964050887 - 401p 4.212e-02 4.1872700507 - 401d 4.212e-02 4.7692752434 - 451s 4.212e-02 5.5759875295 - 451p 4.212e-02 4.0337036201 - 451d 4.212e-02 4.6809463472 - 501s 4.212e-02 5.6869061462 - 501p 4.212e-02 4.4840135333 - 501d 4.212e-02 4.5886909544 - 551s 4.212e-02 5.5751503711 - 551p 4.212e-02 4.6618057742 - 551d 4.212e-02 4.5060870632 - Temperature for orbital 1 = 0.0336987 - Temperature for orbital 2 = 0.0336987 - Temperature for orbital 3 = 0.0336987 - new kappa=1.01 - 1s 3.370e-02 5.4749567072 - 1p 3.370e-02 4.3538230593 - 1d 3.370e-02 4.9557421589 - 51s 3.370e-02 5.3598327947 - 51p 3.370e-02 4.6750939751 - 51d 3.370e-02 4.6929402315 - 101s 3.370e-02 5.4131165711 - 101p 3.370e-02 4.6668569670 - 101d 3.370e-02 4.6997101170 - 151s 3.370e-02 5.5380061691 - 151p 3.370e-02 4.6151910316 - 151d 3.370e-02 4.6742195131 - 201s 3.370e-02 5.5204650286 - 201p 3.370e-02 4.1680366550 - 201d 3.370e-02 4.7260351970 - 251s 3.370e-02 5.5819880372 - 251p 3.370e-02 4.3533475322 - 251d 3.370e-02 4.8440925616 - 301s 3.370e-02 5.9185782747 - 301p 3.370e-02 4.1820656880 - 301d 3.370e-02 4.7087629140 - 351s 3.370e-02 5.3430600378 - 351p 3.370e-02 4.4755405214 - 351d 3.370e-02 4.7515968948 - 401s 3.370e-02 5.6531903899 - 401p 3.370e-02 4.3318024213 - 401d 3.370e-02 4.7607358495 - 451s 3.370e-02 5.7434272789 - 451p 3.370e-02 4.2032951218 - 451d 3.370e-02 4.7457857675 - 501s 3.370e-02 5.6260582769 - 501p 3.370e-02 4.1477452333 - 501d 3.370e-02 4.6834297624 - 551s 3.370e-02 5.6805606193 - 551p 3.370e-02 4.1509340497 - 551d 3.370e-02 4.7756979956 - Temperature for orbital 1 = 0.026959 - Temperature for orbital 2 = 0.026959 - Temperature for orbital 3 = 0.026959 - new kappa=1.01 - 1s 2.696e-02 5.8120044794 - 1p 2.696e-02 4.0228337182 - 1d 2.696e-02 4.5927162214 - 51s 2.696e-02 5.7211039999 - 51p 2.696e-02 4.1309157650 - 51d 2.696e-02 4.6565232259 - 101s 2.696e-02 5.5163509450 - 101p 2.696e-02 4.1799577504 - 101d 2.696e-02 4.7805540611 - 151s 2.696e-02 5.4730930420 - 151p 2.696e-02 4.1231768142 - 151d 2.696e-02 4.7617532764 - 201s 2.696e-02 5.5649167250 - 201p 2.696e-02 4.0657753470 - 201d 2.696e-02 4.8561847136 - 251s 2.696e-02 5.4893195908 - 251p 2.696e-02 4.1798895857 - 251d 2.696e-02 4.6910867297 - 301s 2.696e-02 5.3068264336 - 301p 2.696e-02 4.2064345287 - 301d 2.696e-02 4.8599307635 - 351s 2.696e-02 5.3726176772 - 351p 2.696e-02 4.3695255601 - 351d 2.696e-02 4.7722766516 - 401s 2.696e-02 5.7390108691 - 401p 2.696e-02 3.9592713074 - 401d 2.696e-02 4.6966924280 - 451s 2.696e-02 5.7354021340 - 451p 2.696e-02 4.2399367013 - 451d 2.696e-02 4.6502129892 - 501s 2.696e-02 5.4843877481 - 501p 2.696e-02 4.0805502810 - 501d 2.696e-02 4.7510845108 - 551s 2.696e-02 5.6387890816 - 551p 2.696e-02 4.2106776121 - 551d 2.696e-02 4.5988745905 - Temperature for orbital 1 = 0.0215672 - Temperature for orbital 2 = 0.0215672 - Temperature for orbital 3 = 0.0215672 - new kappa=1.01 - 1s 2.157e-02 5.5145158617 - 1p 2.157e-02 4.2090051243 - 1d 2.157e-02 4.7124337341 - 51s 2.157e-02 5.2243704187 - 51p 2.157e-02 4.3259659623 - 51d 2.157e-02 4.6814766820 - 101s 2.157e-02 5.3522082826 - 101p 2.157e-02 4.2100104149 - 101d 2.157e-02 4.7415078799 - 151s 2.157e-02 5.3849031840 - 151p 2.157e-02 4.4073474493 - 151d 2.157e-02 4.6183894032 - 201s 2.157e-02 5.4499346217 - 201p 2.157e-02 4.1815011195 - 201d 2.157e-02 4.6517741106 - 251s 2.157e-02 5.3213949788 - 251p 2.157e-02 4.2505061094 - 251d 2.157e-02 4.6185131398 - 301s 2.157e-02 5.3533681350 - 301p 2.157e-02 4.1982793816 - 301d 2.157e-02 4.6371806914 - 351s 2.157e-02 5.4124060213 - 351p 2.157e-02 4.1268408210 - 351d 2.157e-02 4.6303410534 - 401s 2.157e-02 5.4377841652 - 401p 2.157e-02 4.1441407088 - 401d 2.157e-02 4.7483048286 - 451s 2.157e-02 5.1542434906 - 451p 2.157e-02 4.4203453750 - 451d 2.157e-02 4.8034403332 - 501s 2.157e-02 5.2412483655 - 501p 2.157e-02 4.4965666566 - 501d 2.157e-02 4.7224970675 - 551s 2.157e-02 4.9573052991 - 551p 2.157e-02 4.5707481146 - 551d 2.157e-02 4.7133256197 - Temperature for orbital 1 = 0.0172537 - Temperature for orbital 2 = 0.0172537 - Temperature for orbital 3 = 0.0172537 - new kappa=1.01 - 1s 1.725e-02 5.1346668939 - 1p 1.725e-02 4.5214886483 - 1d 1.725e-02 4.5775847103 - 51s 1.725e-02 5.0084298119 - 51p 1.725e-02 4.2822213618 - 51d 1.725e-02 4.8816233092 - 101s 1.725e-02 5.0827081851 - 101p 1.725e-02 4.4474742937 - 101d 1.725e-02 4.6241509846 - 151s 1.725e-02 5.1176983904 - 151p 1.725e-02 4.2505081943 - 151d 1.725e-02 4.6737631925 - 201s 1.725e-02 5.1444668768 - 201p 1.725e-02 4.2635184197 - 201d 1.725e-02 4.5655697162 - 251s 1.725e-02 5.1413829242 - 251p 1.725e-02 4.4098924182 - 251d 1.725e-02 4.6208315248 - 301s 1.725e-02 5.2286576803 - 301p 1.725e-02 4.2415014138 - 301d 1.725e-02 4.6254552589 - 351s 1.725e-02 5.1283527604 - 351p 1.725e-02 4.3353213198 - 351d 1.725e-02 4.6530568471 - 401s 1.725e-02 5.2652892445 - 401p 1.725e-02 4.3661908172 - 401d 1.725e-02 4.5822803288 - 451s 1.725e-02 5.2484328773 - 451p 1.725e-02 4.2759747816 - 451d 1.725e-02 4.5751099450 - 501s 1.725e-02 5.2899648223 - 501p 1.725e-02 4.1894038926 - 501d 1.725e-02 4.7292919032 - 551s 1.725e-02 5.1395073211 - 551p 1.725e-02 4.3444497893 - 551d 1.725e-02 4.5622056142 - Temperature for orbital 1 = 0.013803 - Temperature for orbital 2 = 0.013803 - Temperature for orbital 3 = 0.013803 - new kappa=1.01 - 1s 1.380e-02 5.1694915378 - 1p 1.380e-02 4.2766952803 - 1d 1.380e-02 4.5703168914 - 51s 1.380e-02 5.1925430180 - 51p 1.380e-02 4.3384637781 - 51d 1.380e-02 4.6234245561 - 101s 1.380e-02 5.3417392867 - 101p 1.380e-02 4.0717146879 - 101d 1.380e-02 4.5389242605 - 151s 1.380e-02 5.3583563311 - 151p 1.380e-02 4.1706396752 - 151d 1.380e-02 4.4916668189 - 201s 1.380e-02 5.0938557329 - 201p 1.380e-02 4.2427400306 - 201d 1.380e-02 4.6593996031 - 251s 1.380e-02 5.1958728378 - 251p 1.380e-02 4.2896841251 - 251d 1.380e-02 4.5442377256 - 301s 1.380e-02 5.2496276865 - 301p 1.380e-02 4.1272651093 - 301d 1.380e-02 4.6664392452 - 351s 1.380e-02 5.2861707130 - 351p 1.380e-02 4.3565138346 - 351d 1.380e-02 4.4202452307 - 401s 1.380e-02 5.1308365644 - 401p 1.380e-02 4.2703543088 - 401d 1.380e-02 4.5945019622 - 451s 1.380e-02 5.3223546576 - 451p 1.380e-02 4.0670017854 - 451d 1.380e-02 4.6760541411 - 501s 1.380e-02 5.4203790716 - 501p 1.380e-02 4.1956863155 - 501d 1.380e-02 4.5370582627 - 551s 1.380e-02 5.2344868804 - 551p 1.380e-02 4.2991074592 - 551d 1.380e-02 4.5548024826 - Temperature for orbital 1 = 0.0110424 - Temperature for orbital 2 = 0.0110424 - Temperature for orbital 3 = 0.0110424 - new kappa=1.01 - 1s 1.104e-02 5.2094395839 - 1p 1.104e-02 4.2667592407 - 1d 1.104e-02 4.5859142093 - 51s 1.104e-02 5.2945706330 - 51p 1.104e-02 4.0928592621 - 51d 1.104e-02 4.6014414284 - 101s 1.104e-02 5.3635652571 - 101p 1.104e-02 4.0502081248 - 101d 1.104e-02 4.5307922388 - 151s 1.104e-02 5.3746212308 - 151p 1.104e-02 4.0047788411 - 151d 1.104e-02 4.6025052125 - 201s 1.104e-02 5.3846635526 - 201p 1.104e-02 4.0237739698 - 201d 1.104e-02 4.6330997469 - 251s 1.104e-02 5.3899227026 - 251p 1.104e-02 4.0874405829 - 251d 1.104e-02 4.5587680831 - 301s 1.104e-02 5.2074817463 - 301p 1.104e-02 4.1329598749 - 301d 1.104e-02 4.5828042571 - 351s 1.104e-02 5.1569136179 - 351p 1.104e-02 4.2768433704 - 351d 1.104e-02 4.5688283533 - 401s 1.104e-02 5.2498197184 - 401p 1.104e-02 4.0482485617 - 401d 1.104e-02 4.5989737361 - 451s 1.104e-02 5.2030236086 - 451p 1.104e-02 4.1663277302 - 451d 1.104e-02 4.5646352484 - 501s 1.104e-02 5.3744549906 - 501p 1.104e-02 4.1813613433 - 501d 1.104e-02 4.4491603631 - 551s 1.104e-02 5.2610934275 - 551p 1.104e-02 4.1399445052 - 551d 1.104e-02 4.6171251254 - Temperature for orbital 1 = 0.00883391 - Temperature for orbital 2 = 0.00883391 - Temperature for orbital 3 = 0.00883391 - new kappa=1.01 - 1s 8.834e-03 5.1717551400 - 1p 8.834e-03 4.1796495402 - 1d 8.834e-03 4.5458822911 - 51s 8.834e-03 5.0020045172 - 51p 8.834e-03 4.2440605939 - 51d 8.834e-03 4.6050233524 - 101s 8.834e-03 5.1142418213 - 101p 8.834e-03 4.1860275611 - 101d 8.834e-03 4.6089165511 - 151s 8.834e-03 5.2216641223 - 151p 8.834e-03 4.1037581722 - 151d 8.834e-03 4.5815306868 - 201s 8.834e-03 5.1169319466 - 201p 8.834e-03 4.1209712852 - 201d 8.834e-03 4.5795228117 - 251s 8.834e-03 5.1622295390 - 251p 8.834e-03 4.1743519185 - 251d 8.834e-03 4.5842303755 - 301s 8.834e-03 5.1709048816 - 301p 8.834e-03 4.2116659437 - 301d 8.834e-03 4.5832675705 - 351s 8.834e-03 5.1939037405 - 351p 8.834e-03 4.1385549535 - 351d 8.834e-03 4.6155282592 - 401s 8.834e-03 5.2567287487 - 401p 8.834e-03 4.1054261142 - 401d 8.834e-03 4.5597126836 - 451s 8.834e-03 5.3519884563 - 451p 8.834e-03 3.9692143352 - 451d 8.834e-03 4.5710707417 - 501s 8.834e-03 5.2627982212 - 501p 8.834e-03 4.0596070584 - 501d 8.834e-03 4.6029419194 - 551s 8.834e-03 5.2512510514 - 551p 8.834e-03 4.1416350159 - 551d 8.834e-03 4.5792216200 - Temperature for orbital 1 = 0.00706713 - Temperature for orbital 2 = 0.00706713 - Temperature for orbital 3 = 0.00706713 - new kappa=1.01 - 1s 7.067e-03 5.2132465329 - 1p 7.067e-03 4.1079797660 - 1d 7.067e-03 4.5837357119 - 51s 7.067e-03 5.3157445089 - 51p 7.067e-03 4.0372851061 - 51d 7.067e-03 4.5828761711 - 101s 7.067e-03 5.3268082184 - 101p 7.067e-03 4.0658354834 - 101d 7.067e-03 4.5327700351 - 151s 7.067e-03 5.2279554011 - 151p 7.067e-03 4.0699820326 - 151d 7.067e-03 4.5582820417 - 201s 7.067e-03 5.2180491420 - 201p 7.067e-03 4.1071231613 - 201d 7.067e-03 4.5478241788 - 251s 7.067e-03 5.1210396913 - 251p 7.067e-03 4.0638398034 - 251d 7.067e-03 4.6566019469 - 301s 7.067e-03 5.2083659933 - 301p 7.067e-03 4.0280935097 - 301d 7.067e-03 4.5910300188 - 351s 7.067e-03 5.1940674705 - 351p 7.067e-03 4.0937297938 - 351d 7.067e-03 4.5706389375 - 401s 7.067e-03 5.1935201825 - 401p 7.067e-03 4.0766766491 - 401d 7.067e-03 4.6511698452 - 451s 7.067e-03 5.2769067271 - 451p 7.067e-03 4.0297527898 - 451d 7.067e-03 4.5530115215 - 501s 7.067e-03 5.2559794722 - 501p 7.067e-03 4.0576670408 - 501d 7.067e-03 4.6284334744 - 551s 7.067e-03 5.2392914615 - 551p 7.067e-03 4.0132924776 - 551d 7.067e-03 4.5975323505 - Temperature for orbital 1 = 0.0056537 - Temperature for orbital 2 = 0.0056537 - Temperature for orbital 3 = 0.0056537 - new kappa=1.01 - 1s 5.654e-03 5.2953753117 - 1p 5.654e-03 3.9616078298 - 1d 5.654e-03 4.6175078660 - 51s 5.654e-03 5.2017421726 - 51p 5.654e-03 3.9567879121 - 51d 5.654e-03 4.6869118883 - 101s 5.654e-03 5.2912022153 - 101p 5.654e-03 3.9710876397 - 101d 5.654e-03 4.5595941810 - 151s 5.654e-03 5.2347437983 - 151p 5.654e-03 4.0964077975 - 151d 5.654e-03 4.4926527605 - 201s 5.654e-03 5.2438489501 - 201p 5.654e-03 4.0453038074 - 201d 5.654e-03 4.5394935838 - 251s 5.654e-03 5.2082269591 - 251p 5.654e-03 4.0090919295 - 251d 5.654e-03 4.6097283507 - 301s 5.654e-03 5.1343733526 - 301p 5.654e-03 4.0750880398 - 301d 5.654e-03 4.6201279645 - 351s 5.654e-03 5.0840697052 - 351p 5.654e-03 4.1323011000 - 351d 5.654e-03 4.5909101018 - 401s 5.654e-03 5.1031942188 - 401p 5.654e-03 4.0598610592 - 401d 5.654e-03 4.6194814688 - 451s 5.654e-03 5.1299372867 - 451p 5.654e-03 4.1013541448 - 451d 5.654e-03 4.5372343964 - 501s 5.654e-03 5.0698588356 - 501p 5.654e-03 4.1783005461 - 501d 5.654e-03 4.5406330710 - 551s 5.654e-03 5.1195874647 - 551p 5.654e-03 4.0932192017 - 551d 5.654e-03 4.5950214125 - Temperature for orbital 1 = 0.00452296 - Temperature for orbital 2 = 0.00452296 - Temperature for orbital 3 = 0.00452296 - new kappa=1.01 - 1s 4.523e-03 5.1196183265 - 1p 4.523e-03 4.0813577142 - 1d 4.523e-03 4.6260555643 - 51s 4.523e-03 5.0827865271 - 51p 4.523e-03 4.1002078589 - 51d 4.523e-03 4.6316151018 - 101s 4.523e-03 5.0816972325 - 101p 4.523e-03 4.1032269199 - 101d 4.523e-03 4.5662164259 - 151s 4.523e-03 5.0722796343 - 151p 4.523e-03 4.0787378835 - 151d 4.523e-03 4.6131709676 - 201s 4.523e-03 5.0993083394 - 201p 4.523e-03 4.0257134590 - 201d 4.523e-03 4.6653829944 - 251s 4.523e-03 5.0892820986 - 251p 4.523e-03 4.0608130757 - 251d 4.523e-03 4.6301112416 - 301s 4.523e-03 5.0485393850 - 301p 4.523e-03 4.0989746020 - 301d 4.523e-03 4.6454117025 - 351s 4.523e-03 5.0634968663 - 351p 4.523e-03 4.1456516387 - 351d 4.523e-03 4.5820515441 - 401s 4.523e-03 5.0564147227 - 401p 4.523e-03 4.1343723791 - 401d 4.523e-03 4.6113526305 - 451s 4.523e-03 5.0502350451 - 451p 4.523e-03 4.1552270490 - 451d 4.523e-03 4.5918038620 - 501s 4.523e-03 5.0686030699 - 501p 4.523e-03 4.1051547158 - 501d 4.523e-03 4.6123211066 - 551s 4.523e-03 5.0763513274 - 551p 4.523e-03 4.1175326187 - 551d 4.523e-03 4.5814590002 - Temperature for orbital 1 = 0.00361837 - Temperature for orbital 2 = 0.00361837 - Temperature for orbital 3 = 0.00361837 - new kappa=1.01 - 1s 3.618e-03 5.1375691332 - 1p 3.618e-03 4.0824379470 - 1d 3.618e-03 4.6142620002 - 51s 3.618e-03 5.0975846041 - 51p 3.618e-03 4.1166729683 - 51d 3.618e-03 4.5588900401 - 101s 3.618e-03 5.0770145104 - 101p 3.618e-03 4.1288811304 - 101d 3.618e-03 4.5852175547 - 151s 3.618e-03 5.0650698878 - 151p 3.618e-03 4.1355313252 - 151d 3.618e-03 4.5779574463 - 201s 3.618e-03 5.0816375481 - 201p 3.618e-03 4.1099434322 - 201d 3.618e-03 4.5928091726 - 251s 3.618e-03 5.0841058731 - 251p 3.618e-03 4.1212106308 - 251d 3.618e-03 4.6043505171 - 301s 3.618e-03 5.0513990412 - 301p 3.618e-03 4.1064376198 - 301d 3.618e-03 4.5937404487 - 351s 3.618e-03 5.0587929950 - 351p 3.618e-03 4.0861196210 - 351d 3.618e-03 4.6088558607 - 401s 3.618e-03 5.0819037866 - 401p 3.618e-03 4.1272380307 - 401d 3.618e-03 4.5624871944 - 451s 3.618e-03 5.0750376982 - 451p 3.618e-03 4.1271972642 - 451d 3.618e-03 4.5616847405 - 501s 3.618e-03 4.9789279046 - 501p 3.618e-03 4.2155140957 - 501d 3.618e-03 4.5820827473 - 551s 3.618e-03 4.9738951046 - 551p 3.618e-03 4.1830205794 - 551d 3.618e-03 4.5954567214 - Temperature for orbital 1 = 0.0028947 - Temperature for orbital 2 = 0.0028947 - Temperature for orbital 3 = 0.0028947 - new kappa=1.01 - 1s 2.895e-03 4.9638464969 - 1p 2.895e-03 4.1886027408 - 1d 2.895e-03 4.6248061076 - 51s 2.895e-03 4.9180965451 - 51p 2.895e-03 4.2582950994 - 51d 2.895e-03 4.6058324311 - 101s 2.895e-03 4.8911002814 - 101p 2.895e-03 4.2799858088 - 101d 2.895e-03 4.5944257691 - 151s 2.895e-03 4.9094281270 - 151p 2.895e-03 4.2728680859 - 151d 2.895e-03 4.5837632615 - 201s 2.895e-03 4.8925601710 - 201p 2.895e-03 4.2548452680 - 201d 2.895e-03 4.6069495703 - 251s 2.895e-03 4.9356145101 - 251p 2.895e-03 4.2474405936 - 251d 2.895e-03 4.5948969105 - 301s 2.895e-03 4.8808208026 - 301p 2.895e-03 4.2772198920 - 301d 2.895e-03 4.5972392114 - 351s 2.895e-03 4.9109556648 - 351p 2.895e-03 4.2398511642 - 351d 2.895e-03 4.6037424537 - 401s 2.895e-03 4.8826333775 - 401p 2.895e-03 4.2704149328 - 401d 2.895e-03 4.6187113583 - 451s 2.895e-03 4.8773269425 - 451p 2.895e-03 4.2046929186 - 451d 2.895e-03 4.6586364345 - 501s 2.895e-03 4.9061890854 - 501p 2.895e-03 4.2176482101 - 501d 2.895e-03 4.6311740497 - 551s 2.895e-03 4.9306691147 - 551p 2.895e-03 4.2114150875 - 551d 2.895e-03 4.6295099666 - Temperature for orbital 1 = 0.00231576 - Temperature for orbital 2 = 0.00231576 - Temperature for orbital 3 = 0.00231576 - new kappa=1.01 - 1s 2.316e-03 4.9546694239 - 1p 2.316e-03 4.1933948822 - 1d 2.316e-03 4.6389171949 - 51s 2.316e-03 4.9438240868 - 51p 2.316e-03 4.1841189195 - 51d 2.316e-03 4.6680288500 - 101s 2.316e-03 4.9374296834 - 101p 2.316e-03 4.1816676323 - 101d 2.316e-03 4.6289641853 - 151s 2.316e-03 4.9228579287 - 151p 2.316e-03 4.2070610243 - 151d 2.316e-03 4.6419880125 - 201s 2.316e-03 4.9554601668 - 201p 2.316e-03 4.1372812059 - 201d 2.316e-03 4.6594606566 - 251s 2.316e-03 4.9440168047 - 251p 2.316e-03 4.1333235052 - 251d 2.316e-03 4.6607304664 - 301s 2.316e-03 4.9722440789 - 301p 2.316e-03 4.1368428517 - 301d 2.316e-03 4.6340989998 - 351s 2.316e-03 4.9839165356 - 351p 2.316e-03 4.1333869705 - 351d 2.316e-03 4.6367214921 - 401s 2.316e-03 4.9774300705 - 401p 2.316e-03 4.1535962435 - 401d 2.316e-03 4.6207894602 - 451s 2.316e-03 4.9441256872 - 451p 2.316e-03 4.1564199348 - 451d 2.316e-03 4.6400813064 - 501s 2.316e-03 4.9670426049 - 501p 2.316e-03 4.1417096381 - 501d 2.316e-03 4.6180736866 - 551s 2.316e-03 5.0297989277 - 551p 2.316e-03 4.0883067361 - 551d 2.316e-03 4.6284766407 - Temperature for orbital 1 = 0.00185261 - Temperature for orbital 2 = 0.00185261 - Temperature for orbital 3 = 0.00185261 - new kappa=1.01 - 1s 1.853e-03 5.0421775840 - 1p 1.853e-03 4.0862298225 - 1d 1.853e-03 4.6218487366 - 51s 1.853e-03 5.0610374265 - 51p 1.853e-03 4.0458234140 - 51d 1.853e-03 4.6131876452 - 101s 1.853e-03 5.0538215463 - 101p 1.853e-03 4.0601235544 - 101d 1.853e-03 4.5989557427 - 151s 1.853e-03 5.0705474173 - 151p 1.853e-03 4.0392774841 - 151d 1.853e-03 4.6035811901 - 201s 1.853e-03 5.0955908258 - 201p 1.853e-03 4.0329808555 - 201d 1.853e-03 4.5908345649 - 251s 1.853e-03 5.0854802495 - 251p 1.853e-03 4.0548994746 - 251d 1.853e-03 4.5873549046 - 301s 1.853e-03 5.1066490733 - 301p 1.853e-03 4.0507895709 - 301d 1.853e-03 4.5778815978 - 351s 1.853e-03 5.0896549397 - 351p 1.853e-03 4.0465745668 - 351d 1.853e-03 4.5866783091 - 401s 1.853e-03 5.1219581761 - 401p 1.853e-03 4.0464369046 - 401d 1.853e-03 4.5577062386 - 451s 1.853e-03 5.0909358379 - 451p 1.853e-03 4.0530043242 - 451d 1.853e-03 4.5874796213 - 501s 1.853e-03 5.0447040894 - 501p 1.853e-03 4.0587595061 - 501d 1.853e-03 4.6198983351 - 551s 1.853e-03 5.0382694337 - 551p 1.853e-03 4.0477430817 - 551d 1.853e-03 4.6386557140 - Temperature for orbital 1 = 0.00148208 - Temperature for orbital 2 = 0.00148208 - Temperature for orbital 3 = 0.00148208 - new kappa=1.01 - 1s 1.482e-03 5.0488853332 - 1p 1.482e-03 4.0325782340 - 1d 1.482e-03 4.6367114028 - 51s 1.482e-03 5.0367162572 - 51p 1.482e-03 4.0277267064 - 51d 1.482e-03 4.6572194797 - 101s 1.482e-03 5.0568318979 - 101p 1.482e-03 4.0180733415 - 101d 1.482e-03 4.6424289454 - 151s 1.482e-03 5.0662107526 - 151p 1.482e-03 4.0266776753 - 151d 1.482e-03 4.6192312059 - 201s 1.482e-03 5.0772273134 - 201p 1.482e-03 4.0364699403 - 201d 1.482e-03 4.6030790454 - 251s 1.482e-03 5.0949436194 - 251p 1.482e-03 4.0504640834 - 251d 1.482e-03 4.5842482015 - 301s 1.482e-03 5.0919527028 - 301p 1.482e-03 4.0510193916 - 301d 1.482e-03 4.5793003753 - 351s 1.482e-03 5.0933445884 - 351p 1.482e-03 4.0771101622 - 351d 1.482e-03 4.5611216650 - 401s 1.482e-03 5.0867845706 - 401p 1.482e-03 4.0521092042 - 401d 1.482e-03 4.5786236652 - 451s 1.482e-03 5.0855859673 - 451p 1.482e-03 4.0443669256 - 451d 1.482e-03 4.5879133984 - 501s 1.482e-03 5.0909005671 - 501p 1.482e-03 4.0446130182 - 501d 1.482e-03 4.5743427032 - 551s 1.482e-03 5.0723119853 - 551p 1.482e-03 4.0679005390 - 551d 1.482e-03 4.5751817749 - Temperature for orbital 1 = 0.00118567 - Temperature for orbital 2 = 0.00118567 - Temperature for orbital 3 = 0.00118567 - new kappa=1.01 - 1s 1.186e-03 5.0646203875 - 1p 1.186e-03 4.0838981006 - 1d 1.186e-03 4.5715062419 - 51s 1.186e-03 5.0694967729 - 51p 1.186e-03 4.0688002910 - 51d 1.186e-03 4.5831046749 - 101s 1.186e-03 5.0568868616 - 101p 1.186e-03 4.0769716465 - 101d 1.186e-03 4.5770307923 - 151s 1.186e-03 5.0661926116 - 151p 1.186e-03 4.0832579378 - 151d 1.186e-03 4.5601756250 - 201s 1.186e-03 5.0664511295 - 201p 1.186e-03 4.0766839863 - 201d 1.186e-03 4.5585740816 - 251s 1.186e-03 5.0718415234 - 251p 1.186e-03 4.0885646908 - 251d 1.186e-03 4.5449559306 - 301s 1.186e-03 5.0796283240 - 301p 1.186e-03 4.0785443691 - 301d 1.186e-03 4.5483935507 - 351s 1.186e-03 5.0830518988 - 351p 1.186e-03 4.0663036438 - 351d 1.186e-03 4.5601234376 - 401s 1.186e-03 5.1007346995 - 401p 1.186e-03 4.0553908227 - 401d 1.186e-03 4.5512427496 - 451s 1.186e-03 5.0856579063 - 451p 1.186e-03 4.0603989589 - 451d 1.186e-03 4.5563940109 - 501s 1.186e-03 5.0714944898 - 501p 1.186e-03 4.0695411189 - 501d 1.186e-03 4.5696327584 - 551s 1.186e-03 5.0515183639 - 551p 1.186e-03 4.0762372045 - 551d 1.186e-03 4.5795457584 - Temperature for orbital 1 = 0.000948534 - Temperature for orbital 2 = 0.000948534 - Temperature for orbital 3 = 0.000948534 - new kappa=1.01 - - mkb_information. - - NBANDS=8 STRNUM=2 - - NBANDS=8 STRNUM=2 diff --git a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/INPUT b/tools/SIAB/example1_Si_DZP_SA/14_Si_100/INPUT deleted file mode 100644 index 673e2a1b24f..00000000000 --- a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/INPUT +++ /dev/null @@ -1,26 +0,0 @@ -INPUT_PARAMETERS -suffix Si-6-2.0 -latname Si-6-2.0 -atom_file 14_Si_100.stru -pseudo_dir /home/nic/wszhang/eclipse_project/delta_dft/CIF_POT/SG15_ONCV_PBE-1.0/ -kpoint_file KPOINTS -wannier_card INPUTw -calculation scf -ntype 1 -nspin 1 -lmaxmax 2 - -symmetry 0 -nbands 8.0 - -ecutwfc 100 -dr2 1.0e-7 // about iteration -niter 1500 - -smearing gauss -sigma 0.01 - -mixing_type pulay // about charge mixing -mixing_beta 0.4 -mixing_ndim 8 -printe 1 diff --git a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/INPUTs b/tools/SIAB/example1_Si_DZP_SA/14_Si_100/INPUTs deleted file mode 100644 index b106c4565f5..00000000000 --- a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/INPUTs +++ /dev/null @@ -1,8 +0,0 @@ -INPUT_ORBITAL_INFORMATION - -1 // smooth or not -0.1 // sigma -100 // energy cutoff for spherical bessel functions(Ry) -6 // cutoff of wavefunctions(a.u.) -1.0e-12 // tolerence - diff --git a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/INPUTw b/tools/SIAB/example1_Si_DZP_SA/14_Si_100/INPUTw deleted file mode 100644 index 707219528d0..00000000000 --- a/tools/SIAB/example1_Si_DZP_SA/14_Si_100/INPUTw +++ /dev/null @@ -1,3 +0,0 @@ -WANNIER_PARAMETERS -rcut 10 -out_spillage 2 diff --git a/tools/SIAB/example1_Si_DZP_SA/running.log b/tools/SIAB/example1_Si_DZP_SA/running.log deleted file mode 100644 index 6a40f735e7b..00000000000 --- a/tools/SIAB/example1_Si_DZP_SA/running.log +++ /dev/null @@ -1,674 +0,0 @@ -Sender: LSF System -Subject: Job 1588046: <../Generate_Orbital_AllInOne.sh ORBITAL_INPUT> in cluster Done - -Job <../Generate_Orbital_AllInOne.sh ORBITAL_INPUT> was submitted from host by user in cluster . -Job was executed on host(s) <8*node287>, in queue , as user in cluster . - was used as the home directory. - was used as the working directory. -Started at Results reported on -Your job looked like: - ------------------------------------------------------------- -# LSBATCH: User input -../Generate_Orbital_AllInOne.sh ORBITAL_INPUT ------------------------------------------------------------- - -Successfully completed. - -Resource usage summary: - - CPU time : 1113.88 sec. - Max Memory : 1546 MB - Average Memory : 263.19 MB - Total Requested Memory : - - Delta Memory : - - Max Swap : 1 MB - Max Processes : 14 - Max Threads : 23 - Run time : 515 sec. - Turnaround time : 517 sec. - -The output (if any) follows: - - - ********************************************************* - * * - * Start to Generate Orbital for LCAO * - * * - ********************************************************* - InputFile = ORBITAL_INPUT - EXE_mpi = mpijob - Host1_NCore = 8 - EXE_pw = /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/bin/20190930.fix0621.ABACUS.mpi - EXE_orbital = /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/tools/SIAB/SimulatedAnnealing/source/SIA_s.exe - targets = 14_Si_100 - Pseudo_dir = /home/nic/wszhang/eclipse_project/delta_dft/CIF_POT/SG15_ONCV_PBE-1.0/ - ecut = 100 - rcut_number = 1, info_r = ( 6 ) - Pseudo = Si_ONCV_PBE-1.0.upf - sigma = 0.01 - nSTRU = 1 - STRU[1] = dimer - BL_number[1] = 2, info[1] = 1.8 2.0 - LevelEnd[1] = 2 - nbands[1] = 8.0 - ref_bands[1] = 4.0 - SkipSTRU[1] = 0 - -------------------------------------------------------> Si - The dir exist: 14_Si_100 - |run cicle: rcut=6 - nSTRU = 1 - |run cicle: iSTRU=1 - |run cicle: BL=1.8 - na=2 - mpijob /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/bin/20190930.fix0621.ABACUS.mpi - ********************************************************* - * * - * WELCOME TO ABACUS * - * * - * 'Atomic-orbital Based Ab-initio * - * Computation at UStc' * - * * - * Website: http://abacus.ustc.edu.cn/ * - * * - ********************************************************* - Wed Oct 9 18:34:53 2019 - MAKE THE DIR : OUT.Si-6-1.8/ - DONE(0.198189 SEC) : SETUP UNITCELL - DONE(0.199137 SEC) : INIT K-POINTS - --------------------------------------------------------- - This calculation is self-consistent - --------------------------------------------------------- - SPIN KPOINTS PROCESSORS - 1 1 8 - --------------------------------------------------------- - Use plane wave basis - --------------------------------------------------------- - ELEMENT NATOM XC - Si 2 PBE - --------------------------------------------------------- - Initial plane wave basis and FFT box - --------------------------------------------------------- - DONE(0.764269 SEC) : INIT PLANEWAVE - UNIFORM GRID DIM : 128 * 128 * 128 - UNIFORM GRID DIM(BIG): 128 * 128 * 128 - MEMORY FOR PSI (MB) : 2.06018 - DONE(0.840127 SEC) : LOCAL POTENTIAL - DONE(0.869433 SEC) : NON-LOCAL POTENTIAL - START POTENTIAL : atomic - DONE(1.1181 SEC) : INIT POTENTIAL - DONE(1.3183 SEC) : INIT BASIS - ------------------------------------------- - SELF-CONSISTENT : - ------------------------------------------- - ITER ETOT(eV) EDIFF(eV) DRHO2 CG_ITER TIME(S) - CG1 -2.061718e+02 0.000000e+00 3.184e-01 8.750e+00 1.670e+00 - CG2 -2.069331e+02 -7.612549e-01 3.083e-02 3.250e+00 9.400e-01 - CG3 -2.070168e+02 -8.373766e-02 1.623e-03 2.750e+00 8.300e-01 - CG4 -2.070253e+02 -8.515627e-03 1.598e-03 3.875e+00 9.900e-01 - CG5 -2.070289e+02 -3.555672e-03 5.205e-04 2.250e+00 8.100e-01 - CG6 -2.070293e+02 -4.547129e-04 1.600e-04 2.750e+00 8.300e-01 - CG7 -2.070299e+02 -5.658154e-04 6.799e-05 2.500e+00 8.000e-01 - CG8 -2.070298e+02 1.373816e-04 4.082e-05 2.000e+00 7.300e-01 - CG9 -2.070298e+02 -6.383605e-05 4.041e-07 2.250e+00 7.600e-01 - CG10 -2.070298e+02 -2.107391e-06 1.070e-07 4.625e+00 1.070e+00 - CG11 -2.070298e+02 -1.154920e-07 1.248e-08 2.375e+00 7.900e-01 - DONE(1.233e+01 SEC) : jlq3d_overlap - DONE(4.212e+01 SEC) : Sq_overlap - DONE(4.227e+01 SEC) : BASIS OVERLAP (Q and S) GENERATION. - - |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%------- - A DC_Driv reading 0.2 1 0.2 0.47 % - B Run_Frag frag_init 0.12 1 0.12 0.29 % - A DC_Driv divide_frag 0.57 1 0.57 1.3 % - B PW_Basis gen_pw 0.56 1 0.56 1.3 % - A DC_Driv solve_eachf 42 1 42 98 % - B Run_Frag frag_pw_line 42 1 42 98 % - X FFT FFT3D 6.7 1034 0.0065 16 % - E potential v_of_rho 2.1 12 0.17 4.9 % - C wavefunc wfcinit 0.2 1 0.2 0.47 % - G Hamilt_PW cinitcgg 1.7 12 0.14 3.9 % - H Hamilt_PW h_psi 6.1 395 0.015 14 % - I Hamilt_PW add_vuspsi 0.19 395 0.00049 0.45 % - C Ions opt_ions_pw 10 1 10 24 % - D electrons self_consistent 10 1 10 24 % - E electrons c_bands 6.5 11 0.59 15 % - F Hamilt diago 6.4 11 0.58 15 % - G Diago_CG diag 4.9 11 0.45 12 % - E Charge mix_rho 0.55 11 0.05 1.3 % - ---------------------------------------------------------------------------------------- - - START Time : Wed Oct 9 18:34:53 2019 - FINISH Time : Wed Oct 9 18:35:36 2019 - TOTAL Time : 43 - SEE INFORMATION IN : OUT.Si-6-1.8/ - |run cicle: BL=2.0 - na=2 - mpijob /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/bin/20190930.fix0621.ABACUS.mpi - ********************************************************* - * * - * WELCOME TO ABACUS * - * * - * 'Atomic-orbital Based Ab-initio * - * Computation at UStc' * - * * - * Website: http://abacus.ustc.edu.cn/ * - * * - ********************************************************* - Wed Oct 9 18:35:36 2019 - MAKE THE DIR : OUT.Si-6-2.0/ - DONE(0.089385 SEC) : SETUP UNITCELL - DONE(0.090184 SEC) : INIT K-POINTS - --------------------------------------------------------- - This calculation is self-consistent - --------------------------------------------------------- - SPIN KPOINTS PROCESSORS - 1 1 8 - --------------------------------------------------------- - Use plane wave basis - --------------------------------------------------------- - ELEMENT NATOM XC - Si 2 PBE - --------------------------------------------------------- - Initial plane wave basis and FFT box - --------------------------------------------------------- - DONE(0.683643 SEC) : INIT PLANEWAVE - UNIFORM GRID DIM : 128 * 128 * 128 - UNIFORM GRID DIM(BIG): 128 * 128 * 128 - MEMORY FOR PSI (MB) : 2.06018 - DONE(0.912724 SEC) : LOCAL POTENTIAL - DONE(0.955054 SEC) : NON-LOCAL POTENTIAL - START POTENTIAL : atomic - DONE(1.2292 SEC) : INIT POTENTIAL - DONE(1.4241 SEC) : INIT BASIS - ------------------------------------------- - SELF-CONSISTENT : - ------------------------------------------- - ITER ETOT(eV) EDIFF(eV) DRHO2 CG_ITER TIME(S) - CG1 -2.075209e+02 0.000000e+00 1.715e-01 8.625e+00 1.670e+00 - CG2 -2.081104e+02 -5.895245e-01 6.334e-02 3.500e+00 9.600e-01 - CG3 -2.081764e+02 -6.600380e-02 5.091e-03 2.000e+00 7.400e-01 - CG4 -2.081907e+02 -1.430668e-02 6.570e-03 2.625e+00 8.300e-01 - CG5 -2.081939e+02 -3.159341e-03 6.659e-04 2.000e+00 7.600e-01 - CG6 -2.081950e+02 -1.134353e-03 3.684e-05 2.500e+00 8.100e-01 - CG7 -2.081952e+02 -1.993684e-04 9.647e-06 4.000e+00 1.000e+00 - CG8 -2.081952e+02 -2.116157e-05 2.314e-06 2.250e+00 7.700e-01 - CG9 -2.081952e+02 -6.794978e-06 7.252e-07 2.500e+00 7.900e-01 - CG10 -2.081952e+02 -1.567577e-06 3.613e-08 2.500e+00 7.700e-01 - DONE(1.131e+01 SEC) : jlq3d_overlap - DONE(4.208e+01 SEC) : Sq_overlap - DONE(4.223e+01 SEC) : BASIS OVERLAP (Q and S) GENERATION. - - |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%------- - A DC_Driv divide_frag 0.59 1 0.59 1.4 % - B PW_Basis gen_pw 0.59 1 0.59 1.4 % - A DC_Driv solve_eachf 42 1 42 98 % - B Run_Frag frag_pw_line 42 1 42 98 % - C ppcell_vl init_vloc 0.2 1 0.2 0.47 % - X FFT FFT3D 6 919 0.0065 14 % - E potential v_of_rho 1.9 11 0.18 4.6 % - C wavefunc wfcinit 0.19 1 0.19 0.46 % - G Hamilt_PW cinitcgg 1.5 11 0.14 3.6 % - H Hamilt_PW h_psi 5.4 348 0.016 13 % - I Hamilt_PW add_vuspsi 0.17 348 0.00048 0.4 % - C Ions opt_ions_pw 9.1 1 9.1 22 % - D electrons self_consistent 9.1 1 9.1 22 % - E electrons c_bands 5.7 10 0.57 14 % - F Hamilt diago 5.7 10 0.57 13 % - G Diago_CG diag 4.3 10 0.43 10 % - E Charge mix_rho 0.52 10 0.052 1.2 % - ---------------------------------------------------------------------------------------- - - START Time : Wed Oct 9 18:35:36 2019 - FINISH Time : Wed Oct 9 18:36:18 2019 - TOTAL Time : 42 - SEE INFORMATION IN : OUT.Si-6-2.0/ - - iSTRULeft=0, LevelEnd[iSTRULeft]=0 - - Completely New SIA Calculation ... - ifRestart=0 - - Using Old Simulated Annealing Method - - Run /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/tools/SIAB/SimulatedAnnealing/source/SIA_s.exe - - ***************** - WELCOME TO SIA! - ***************** - Generating Numerical Orbitals via minimizing spillage program start. - Start Time : Wed Oct 9 18:36:19 2019 - First read in the parameters from INPUT. - - ======================================================== - Find file: INPUT (used to generate local orbitals). - Can't find file: INPUTs (used to generate overlap data) - Minimize the spillage now. - ======================================================== - FILE : ../Si-6-1.8.20.dat - FILE : ../Si-6-2.0.20.dat - - Element type = 1 - Element type = 1 - KINETIC_DR=0.01 - - =================================================== - level = 1 - =================================================== - cal_nw::nw = 8 cal_nw::nw2 = 8 - Type=14 Readin_Orbital=8 Generate_Orbital=8 - Total Localized Orbitals in this Level = 8 - iw = 8 iw2 = 8 - - Initial Spillage Value at this Level: - Structure 1 40.286% - Structure 2 41.8215% - - STEP TEMP SPILLAGE - 1 1.000e-03 2.1833569710% - 2 8.000e-04 2.5239026151% - 3 6.400e-04 2.1980120746% - 4 5.120e-04 1.9580286272% - 5 4.096e-04 2.0689928001% - 6 3.277e-04 1.9056729171% - 7 2.621e-04 1.8130140134% - 8 2.097e-04 1.6879457387% - 9 1.678e-04 1.7066679294% - 10 1.342e-04 1.6370742161% - 11 1.074e-04 1.6585283793% - 12 8.590e-05 1.5189822080% - 13 6.872e-05 1.5438040359% - 14 5.498e-05 1.5371692937% - 15 4.398e-05 1.5492514767% - 16 3.518e-05 1.4751593240% - 17 2.815e-05 1.4853022496% - 18 2.252e-05 1.4652481145% - 19 1.801e-05 1.4741590712% - 20 1.441e-05 1.4637867436% - 21 1.153e-05 1.4513111866% - 22 9.223e-06 1.4514707983% - 23 7.379e-06 1.4473127198% - 24 5.903e-06 1.4450907199% - 25 4.722e-06 1.4412307196% - 26 3.778e-06 1.4407770763% - 27 3.022e-06 1.4382127955% - 28 2.418e-06 1.4382745475% - 29 1.934e-06 1.4345956220% - 30 1.547e-06 1.4352200299% - 31 1.238e-06 1.4342527926% - 32 9.904e-07 1.4339663655% - 33 7.923e-07 1.4334705157% - 34 6.338e-07 1.4335424499% - 35 5.071e-07 1.4333001917% - 36 4.056e-07 1.4330785670% - 37 3.245e-07 1.4330137613% - 38 2.596e-07 1.4328559641% - 39 2.077e-07 1.4330167116% - 40 1.662e-07 1.4327352500% - 41 1.329e-07 1.4326122847% - 42 1.063e-07 1.4325402255% - 43 8.507e-08 1.4325439315% - 44 6.806e-08 1.4325289156% - 45 5.445e-08 1.4325340941% - 46 4.356e-08 1.4325171558% - 47 3.484e-08 1.4324717848% - 48 2.788e-08 1.4324511816% - 49 2.230e-08 1.4324656715% - 50 1.784e-08 1.4324639023% - 1 1.427e-08 1.4453879905% - s 2.120e+00 7.9386136006 - p 2.120e+00 16.3132532477 - 2 1.427e-08 1.4460750227% - s 1.696e+00 5.6687688909 - p 1.696e+00 9.9995915899 - 3 1.427e-08 1.4448092709% - s 1.357e+00 6.7741287630 - p 1.357e+00 11.4870200510 - 4 1.427e-08 1.4460516890% - s 1.085e+00 7.0473397457 - p 1.085e+00 11.4609055481 - 5 1.427e-08 1.4459823707% - s 8.682e-01 5.5810801698 - p 8.682e-01 12.0488240932 - 6 1.427e-08 1.4463866167% - s 6.946e-01 6.3849878145 - p 6.946e-01 14.0041117253 - 7 1.427e-08 1.4455070882% - s 5.556e-01 5.7116893925 - p 5.556e-01 9.1819643937 - 8 1.427e-08 1.4466786129% - s 4.445e-01 6.3193844566 - p 4.445e-01 8.3942666599 - 9 1.427e-08 1.4463371371% - s 3.556e-01 5.5539419883 - p 3.556e-01 7.6659209704 - 10 1.427e-08 1.4463640450% - s 2.845e-01 5.8074457019 - p 2.845e-01 8.0580808913 - 11 1.427e-08 1.4466962903% - s 2.276e-01 6.0452007376 - p 2.276e-01 9.9277906994 - 12 1.427e-08 1.4465964895% - s 1.821e-01 5.8251938508 - p 1.821e-01 6.9751646223 - 13 1.427e-08 1.4467384097% - s 1.457e-01 5.4871203205 - p 1.457e-01 7.0932157214 - 14 1.427e-08 1.4466540953% - s 1.165e-01 5.8700537680 - p 1.165e-01 6.6330795426 - 15 1.427e-08 1.4467751077% - s 9.322e-02 5.7865430119 - p 9.322e-02 5.9081307970 - 16 1.427e-08 1.4467625661% - s 7.458e-02 5.6637209592 - p 7.458e-02 6.2241032505 - 17 1.427e-08 1.4464936435% - s 5.966e-02 5.6384967287 - p 5.966e-02 5.8258798218 - 18 1.427e-08 1.4466539249% - s 4.773e-02 5.6228407531 - p 4.773e-02 5.7336053006 - 19 1.427e-08 1.4467116929% - s 3.818e-02 5.4029489951 - p 3.818e-02 5.7863462671 - 20 1.427e-08 1.4467420861% - s 3.055e-02 5.3321836434 - p 3.055e-02 5.7182575564 - 21 1.427e-08 1.4467630745% - s 2.444e-02 5.3863872993 - p 2.444e-02 5.3799625137 - 22 1.427e-08 1.4467654653% - s 1.955e-02 5.3399900664 - p 1.955e-02 5.3968676970 - 23 1.427e-08 1.4466896790% - s 1.564e-02 5.5217885805 - p 1.564e-02 5.1169372555 - 24 1.427e-08 1.4467710382% - s 1.251e-02 5.4225635108 - p 1.251e-02 5.1707599506 - 25 1.427e-08 1.4467498181% - s 1.001e-02 5.4225363580 - p 1.001e-02 5.0879316219 - 26 1.427e-08 1.4467863753% - s 8.008e-03 5.4069036584 - p 8.008e-03 5.0634125685 - 27 1.427e-08 1.4467738186% - s 6.406e-03 5.3230514071 - p 6.406e-03 5.1211960123 - 28 1.427e-08 1.4467521217% - s 5.125e-03 5.2831862214 - p 5.125e-03 5.1582804414 - 29 1.427e-08 1.4467775742% - s 4.100e-03 5.3521289134 - p 4.100e-03 5.0798025237 - 30 1.427e-08 1.4467653903% - s 3.280e-03 5.3203341667 - p 3.280e-03 5.0675817839 - 31 1.427e-08 1.4467762954% - s 2.624e-03 5.3755520437 - p 2.624e-03 5.0023927385 - 32 1.427e-08 1.4467774177% - s 2.099e-03 5.3536600861 - p 2.099e-03 5.0291037976 - 33 1.427e-08 1.4467875338% - s 1.679e-03 5.3568902982 - p 1.679e-03 5.0157712649 - 34 1.427e-08 1.4467823184% - s 1.343e-03 5.3271451031 - p 1.343e-03 5.0483935473 - 35 1.427e-08 1.4467848549% - s 1.075e-03 5.3331716446 - p 1.075e-03 5.0336250699 - 36 1.427e-08 1.4467850392% - s 8.598e-04 5.3285619961 - p 8.598e-04 5.0320545345 - 37 1.427e-08 1.4467875397% - s 6.879e-04 5.3269383791 - p 6.879e-04 5.0296008734 - 38 1.427e-08 1.4467884537% - s 5.503e-04 5.3450002940 - p 5.503e-04 5.0110265617 - 39 1.427e-08 1.4467875979% - s 4.402e-04 5.3168996744 - p 4.402e-04 5.0432298097 - 40 1.427e-08 1.4467879190% - s 3.522e-04 5.3060356753 - p 3.522e-04 5.0467295195 - - - =================================================== - level = 2 - =================================================== - cal_nw::nw = 18 cal_nw::nw2 = 18 - Type=14 Readin_Orbital=18 Generate_Orbital=18 - Total Localized Orbitals in this Level = 18 - iw = 18 iw2 = 18 - - Orthogonal....... - - Initial Spillage Value at this Level: - Structure 1 0.815457% - Structure 2 0.89076% - - STEP TEMP SPILLAGE - 1 8.000e-04 1.1410299810% - 2 6.400e-04 0.9389537411% - 3 5.120e-04 1.0689860452% - 4 4.096e-04 0.9001672552% - 5 3.277e-04 0.9655399480% - 6 2.621e-04 0.8251305702% - 7 2.097e-04 0.8545678156% - 8 1.678e-04 0.7688751218% - 9 1.342e-04 0.7760940395% - 10 1.074e-04 0.7954888654% - 11 8.590e-05 0.7529273556% - 12 6.872e-05 0.7272973574% - 13 5.498e-05 0.7570076606% - 14 4.398e-05 0.6942094084% - 15 3.518e-05 0.6960643412% - 16 2.815e-05 0.6893629507% - 17 2.252e-05 0.6826114124% - 18 1.801e-05 0.6897655893% - 19 1.441e-05 0.6885575443% - 20 1.153e-05 0.6767150278% - 21 9.223e-06 0.6718875820% - 22 7.379e-06 0.6706605875% - 23 5.903e-06 0.6731410549% - 24 4.722e-06 0.6683445912% - 25 3.778e-06 0.6629770153% - 26 3.022e-06 0.6607360100% - 27 2.418e-06 0.6619301787% - 28 1.934e-06 0.6593857564% - 29 1.547e-06 0.6594773271% - 30 1.238e-06 0.6579598184% - 31 9.904e-07 0.6572057901% - 32 7.923e-07 0.6567874562% - 33 6.338e-07 0.6561795623% - 34 5.071e-07 0.6560555759% - 35 4.056e-07 0.6558982869% - 36 3.245e-07 0.6557101971% - 37 2.596e-07 0.6556665164% - 38 2.077e-07 0.6554791854% - 39 1.662e-07 0.6553181900% - 40 1.329e-07 0.6553165372% - 41 1.063e-07 0.6552276165% - 42 8.507e-08 0.6550347964% - 43 6.806e-08 0.6550698593% - 44 5.445e-08 0.6550030854% - 45 4.356e-08 0.6550618556% - 46 3.484e-08 0.6550095983% - 47 2.788e-08 0.6549878876% - 48 2.230e-08 0.6549511927% - 49 1.784e-08 0.6549452276% - 50 1.427e-08 0.6549188082% - 1 1.142e-08 0.6607167340% - s 7.136e+00 57.6982888001 - p 7.136e+00 18.0112755557 - d 7.136e+00 13.4571461822 - 2 1.142e-08 0.6614351934% - s 5.709e+00 52.6107422900 - p 5.709e+00 18.2440661095 - d 5.709e+00 6.5155861757 - 3 1.142e-08 0.6610318574% - s 4.567e+00 45.6315227516 - p 4.567e+00 14.8250574276 - d 4.567e+00 6.3324348118 - 4 1.142e-08 0.6613882012% - s 3.654e+00 44.1157561963 - p 3.654e+00 15.2972529858 - d 3.654e+00 6.8646992702 - 5 1.142e-08 0.6609796228% - s 2.923e+00 26.3830786594 - p 2.923e+00 14.4796292692 - d 2.923e+00 11.5247749894 - 6 1.142e-08 0.6614352560% - s 2.338e+00 24.5432716977 - p 2.338e+00 15.8773733158 - d 2.338e+00 6.0644201991 - 7 1.142e-08 0.6613957912% - s 1.871e+00 30.4887736069 - p 1.871e+00 9.7264969243 - d 1.871e+00 7.8359578822 - 8 1.142e-08 0.6611232368% - s 1.497e+00 26.2820477552 - p 1.497e+00 11.9499285826 - d 1.497e+00 7.3428148393 - 9 1.142e-08 0.6614389422% - s 1.197e+00 15.5461839363 - p 1.197e+00 7.4477130996 - d 1.197e+00 10.7952438978 - 10 1.142e-08 0.6611940410% - s 9.578e-01 20.3194468913 - p 9.578e-01 5.6990146013 - d 9.578e-01 6.1811116376 - 11 1.142e-08 0.6613998713% - s 7.662e-01 17.4277675316 - p 7.662e-01 9.5362072176 - d 7.662e-01 6.5695620705 - 12 1.142e-08 0.6614128141% - s 6.130e-01 12.8595451604 - p 6.130e-01 7.3621826801 - d 6.130e-01 5.9688878841 - 13 1.142e-08 0.6614329120% - s 4.904e-01 8.9880787238 - p 4.904e-01 7.2987542890 - d 4.904e-01 5.5547802118 - 14 1.142e-08 0.6613733024% - s 3.923e-01 8.8514538298 - p 3.923e-01 6.6120478740 - d 3.923e-01 5.3060884194 - 15 1.142e-08 0.6605701721% - s 3.138e-01 10.3487584632 - p 3.138e-01 5.3207121562 - d 3.138e-01 4.9459268675 - 16 1.142e-08 0.6614025007% - s 2.511e-01 9.7952358375 - p 2.511e-01 6.8609023031 - d 2.511e-01 6.7067422836 - 17 1.142e-08 0.6613772660% - s 2.009e-01 7.3066149696 - p 2.009e-01 5.6711401445 - d 2.009e-01 5.3247833019 - 18 1.142e-08 0.6614181070% - s 1.607e-01 7.1290935275 - p 1.607e-01 5.2366621564 - d 1.607e-01 4.9129073694 - 19 1.142e-08 0.6614204551% - s 1.286e-01 7.7747244176 - p 1.286e-01 5.6075964400 - d 1.286e-01 4.5143416694 - 20 1.142e-08 0.6614616678% - s 1.028e-01 6.0235026560 - p 1.028e-01 5.2494290234 - d 1.028e-01 4.6192728240 - 21 1.142e-08 0.6614290856% - s 8.227e-02 6.0199213789 - p 8.227e-02 4.7478428083 - d 8.227e-02 4.6394167744 - 22 1.142e-08 0.6613086509% - s 6.582e-02 6.3056095857 - p 6.582e-02 4.8327044924 - d 6.582e-02 4.7327216714 - 23 1.142e-08 0.6614500873% - s 5.265e-02 5.3988966880 - p 5.265e-02 4.5787255691 - d 5.265e-02 4.9254282015 - 24 1.142e-08 0.6613811066% - s 4.212e-02 5.5656467853 - p 4.212e-02 4.3855217460 - d 4.212e-02 5.0418206681 - 25 1.142e-08 0.6614659917% - s 3.370e-02 5.8818703027 - p 3.370e-02 3.9859536528 - d 3.370e-02 4.6454022525 - 26 1.142e-08 0.6614151395% - s 2.696e-02 5.6020041906 - p 2.696e-02 4.1701572898 - d 2.696e-02 4.6542130565 - 27 1.142e-08 0.6614663360% - s 2.157e-02 5.1314770804 - p 2.157e-02 4.5245304526 - d 2.157e-02 4.5775105705 - 28 1.142e-08 0.6614608602% - s 1.725e-02 5.1863239187 - p 1.725e-02 4.3446902713 - d 1.725e-02 4.5897883090 - 29 1.142e-08 0.6614426640% - s 1.380e-02 5.2447862600 - p 1.380e-02 4.2727592495 - d 1.380e-02 4.6041092446 - 30 1.142e-08 0.6614642937% - s 1.104e-02 5.1720213804 - p 1.104e-02 4.1788309340 - d 1.104e-02 4.5406994335 - 31 1.142e-08 0.6614630920% - s 8.834e-03 5.2217164834 - p 8.834e-03 4.1076215276 - d 8.834e-03 4.5726726835 - 32 1.142e-08 0.6614678021% - s 7.067e-03 5.2858438983 - p 7.067e-03 3.9763124876 - d 7.067e-03 4.6067808124 - 33 1.142e-08 0.6614661046% - s 5.654e-03 5.1182804245 - p 5.654e-03 4.0838991163 - d 5.654e-03 4.6265560157 - 34 1.142e-08 0.6614664048% - s 4.523e-03 5.1391981501 - p 4.523e-03 4.0837900735 - d 4.523e-03 4.6148135650 - 35 1.142e-08 0.6614549451% - s 3.618e-03 4.9784698923 - p 3.618e-03 4.1875420476 - d 3.618e-03 4.6258787603 - 36 1.142e-08 0.6614674881% - s 2.895e-03 4.9550776483 - p 2.895e-03 4.1896892996 - d 2.895e-03 4.6407414830 - 37 1.142e-08 0.6614676129% - s 2.316e-03 5.0422626090 - p 2.316e-03 4.0886933106 - d 2.316e-03 4.6237356484 - 38 1.142e-08 0.6614675354% - s 1.853e-03 5.0503569320 - p 1.853e-03 4.0302709614 - d 1.853e-03 4.6446203991 - 39 1.142e-08 0.6614665985% - s 1.482e-03 5.0646584798 - p 1.482e-03 4.0849499284 - d 1.482e-03 4.5715062419 - 40 1.142e-08 0.6614675406% - s 1.186e-03 5.0600188633 - p 1.186e-03 4.0869833143 - d 1.186e-03 4.5663133801 - ---------- CLASS NAME--------------- NAME ----- TIME(sec) -- CALLS ----- AVG ----- PER% - total 427.83 1 4.3e+02 1e+02% - Metropolis move_various_t 4.3e+02 2 2.1e+02 1e+02% - ReadData OverlapSq1q2 0.27 2 0.13 0.063% --------------------------------------------------------------------------------------- - - Start Time : Wed Oct 9 18:36:19 2019 - Finish Time : Wed Oct 9 18:43:27 2019 - Total Time : 428 Seconds diff --git a/tools/SIAB/example2_Si_DZP+TZDP_PTG/ORBITAL_INPUT_TZDP b/tools/SIAB/example1_Si_SA/ORBITAL_INPUT_DZP similarity index 68% rename from tools/SIAB/example2_Si_DZP+TZDP_PTG/ORBITAL_INPUT_TZDP rename to tools/SIAB/example1_Si_SA/ORBITAL_INPUT_DZP index 6e2938b9ca2..3c1b170cbcf 100644 --- a/tools/SIAB/example2_Si_DZP+TZDP_PTG/ORBITAL_INPUT_TZDP +++ b/tools/SIAB/example1_Si_SA/ORBITAL_INPUT_DZP @@ -1,12 +1,15 @@ #1.exe_dir #-------------------------------------------------------------------------------- -EXE_mpi mpijob +#EXE_mpi mpijob +EXE_mpi /opt/hpcx/2.9.0/ompi-icc/2019.update5/bin/mpirun -np 8 -EXE_pw /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/bin/20190930.fix0621.ABACUS.mpi +#EXE_pw /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/bin/20190930.fix0621.ABACUS.mpi +EXE_pw /gpfs/home/nic/wszhang/abacus/wszhang@github/abacus-develop/bin/ABACUS.mpi + +#EXE_orbital /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/tools/SIAB/SimulatedAnnealing/source/SIA_s.exe +EXE_orbital /home/nic/wszhang/abacus/wszhang@github/abacus-develop/tools/SIAB/SimulatedAnnealing/source/SIA_s.exe -#EXE_orbital /home/nic/wszhang/eclipse_project/abacus_dft/ABACUS.1.0.0/tools/SIAB-v2/1_Source_CXX11/70710_SIA_s -EXE_orbital /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/tools/SIAB/PyTorchGradient/source/main.py #-------------------------------------------------------------------------------- #( In this part, the direction of the two used exe is provided ) @@ -14,11 +17,12 @@ EXE_orbital /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/tools/ #-------------------------------------------------------------------------------- targets 14_Si_100 # element -ref_bands 4.0 4.0 # reference bands -nbands 8.0 8.0 # num of bands for calculate +ref_bands 4.0 # reference bands +nbands 8.0 # num of bands for calculate Ecut 100 # cutoff energy (in Ry) -Rcut 6 # cutoff radius (in a.u.) -Pseudo_dir /home/nic/wszhang/eclipse_project/delta_dft/CIF_POT/SG15_ONCV_PBE-1.0/ +Rcut 6 # cutoff radius (in a.u.) +#Pseudo_dir /home/nic/wszhang/eclipse_project/delta_dft/CIF_POT/SG15_ONCV_PBE-1.0/ +Pseudo_dir /gpfs/home/nic/wszhang/abacus/CIF_POT/SG15_ONCV_PBE-1.0 Pseudo Si_ONCV_PBE-1.0.upf sigma 0.01 # energy range for gauss smearing (in Ry) #-------------------------------------------------------------------------------- @@ -27,24 +31,22 @@ sigma 0.01 # energy range for gauss smearing (in Ry) #3.structure information #-------------------------------------------------------------------------------- #the Bond Length list for each STRU -BLSTRU1 1.8 2.0 2.3 2.8 3.8 -BLSTRU2 1.9 2.1 2.6 +BLSTRU1 1.8 2.0 # if skip the orbital optimization for each STRU (1:skip, 0:not skip). -SkipSTRU 1 0 +SkipSTRU 0 # set the objective structure list to fit for orbital optimization -ListSTRU dimer dimer +ListSTRU dimer #-------------------------------------------------------------------------------- #(In this part, it gives us the bond length of the reference system(in angstrom) ) #4.orbital calculatation #-------------------------------------------------------------------------------- -maxL 2 # the max angular momentum -Level 2 3 # num of levels to generate orbitals(<=5) +maxL 2 # the max angular momentum +Level 2 # num of levels to generate orbitals(<=5) #(num) (the max ang) (num of S) (num of P) (num of D) (num of F) (num of G) level1 1 1 1 level2 2 1 1 1 -level3 2 1 1 1 #-------------------------------------------------------------------------------- #( In this part, some information of orbital is given ) @@ -52,10 +54,10 @@ level3 2 1 1 1 #5.Metropolis parameters (in most cases do not need to change) #-------------------------------------------------------------------------------- Start_tem_S 1.0e-3 # start temperature for optimize Spillage (default 1.0e-4) -Start_tem_K 5.0e-1 # start temperature for optimize Kinetic (default 1.0e-2) +Start_tem_K 1.0e-1 # start temperature for optimize Kinetic (default 1.0e-2) Step_S 50 # num of steps for optimize Spillage (default 20) Step_K 40 # num of steps for optimize Kinetic (default 15) -Delta_kappa 0.02 # delta kappa (default 0.01) +Delta_kappa 0.01 # delta kappa (default 0.01) #-------------------------------------------------------------------------------- #( In this part , some parameters of Metropolis is given. In most cases , they #do not need to be changed , only when you run into a situation , that the diff --git a/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/14_Si_100.stru b/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/14_Si_100.stru deleted file mode 100644 index c9d892398fe..00000000000 --- a/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/14_Si_100.stru +++ /dev/null @@ -1,15 +0,0 @@ -ATOMIC_SPECIES -Si 1 Si_ONCV_PBE-1.0.upf -LATTICE_CONSTANT -20 // add lattice constant(a.u.) -LATTICE_VECTORS -1 0 0 -0 1 0 -0 0 1 -ATOMIC_POSITIONS -Cartesian_angstrom //Cartesian or Direct coordinate. -Si //Element Label -0.0 //starting magnetism -2 //number of atoms -0.0 0.0 0.0 0 0 0 // crystal coor. -0.0 0.0 2.6 0 0 0 diff --git a/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/6/INPUT b/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/6/INPUT deleted file mode 100644 index 4d7cece60b3..00000000000 --- a/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/6/INPUT +++ /dev/null @@ -1,47 +0,0 @@ -{ - "file_list": [ - "../Si-6-1.9.20.dat", - "../Si-6-2.1.20.dat", - "../Si-6-2.6.20.dat" - ], - "info": { - "Nt_all": [ - "Si" - ], - "Nu": { - "Si": [ - 3, - 3, - 2 - ] - }, - "Nb_true": [ - 4.0, - 4.0, - 4.0 - ], - "weight": [ - 1, - 1, - 1 - ], - "Rcut": { - "Si": 6 - }, - "dr": { - "Si": 0.01 - }, - "Ecut": { - "Si": 100 - }, - "lr": 0.01 - }, - "C_init_info": { - "init_from_file": true, - "C_init_file" : "ORBITAL_RESULTS.txt" - }, - "V_info": { - "same_band": true, - "init_from_file": false - } -} diff --git a/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/6/ORBITAL_14U.dat b/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/6/ORBITAL_14U.dat deleted file mode 100644 index ec5065b1d03..00000000000 --- a/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/6/ORBITAL_14U.dat +++ /dev/null @@ -1,1237 +0,0 @@ ---------------------------------------------------------------------------- -Element Si -Energy Cutoff(Ry) 100 -Radius Cutoff(a.u.) 6 -Lmax 2 -Number of Sorbital--> 3 -Number of Porbital--> 3 -Number of Dorbital--> 2 ---------------------------------------------------------------------------- -SUMMARY END - -Mesh 601 -dr 0.01 - Type L N - 0 0 0 --3.76743497139128e-01 -3.76393227208015e-01 -3.75343903926044e-01 -3.73599976665765e-01 --3.71168827255305e-01 -3.68060719565155e-01 -3.64288729479311e-01 -3.59868655794950e-01 --3.54818912742611e-01 -3.49160404960915e-01 -3.42916385895089e-01 -3.36112300715793e-01 --3.28775614973003e-01 -3.20935630307969e-01 -3.12623288643701e-01 -3.03870966360218e-01 --2.94712260034276e-01 -2.85181765383867e-01 -2.75314851104956e-01 -2.65147429321408e-01 --2.54715724388512e-01 -2.44056041795921e-01 -2.33204538907050e-01 -2.22196999249272e-01 --2.11068612032756e-01 -1.99853758525816e-01 -1.88585806851823e-01 -1.77296916697358e-01 --1.66017855334320e-01 -1.54777826260661e-01 -1.43604311656338e-01 -1.32522929733756e-01 --1.21557307936566e-01 -1.10728972808085e-01 -1.00057257212169e-01 -8.95592254460764e-02 --7.92496166380198e-02 -6.91408066729957e-02 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--6.86039112347634e-02 -6.74775719413148e-02 -6.63667023617426e-02 -6.52726875468301e-02 --6.41968522938362e-02 -6.31404470799728e-02 -6.21046348094791e-02 -6.10904785038320e-02 --6.00989300544326e-02 -5.91308201457568e-02 -5.81868494445975e-02 -5.72675811377608e-02 --5.63734348865683e-02 -5.55046822518953e-02 -5.46614436283894e-02 -5.38436867111358e-02 --5.30512265024950e-02 -5.22837268513200e-02 -5.15407035013942e-02 -5.08215286108958e-02 --5.01254366901109e-02 -4.94515318906624e-02 -4.87987965662990e-02 -4.81661010129493e-02 --4.75522142844021e-02 -4.69558159697316e-02 -4.63755088095398e-02 -4.58098320203361e-02 --4.52572751899629e-02 -4.47162926019870e-02 -4.41853178434345e-02 -4.36627785481855e-02 --4.31471111277786e-02 -4.26367753422973e-02 -4.21302685664031e-02 -4.16261396094159e-02 --4.11230019535678e-02 -4.06195462811164e-02 -4.01145521688254e-02 -3.96068988373091e-02 --3.90955748528126e-02 -3.85796866900361e-02 -3.80584660765089e-02 -3.75312760516407e-02 --3.69976156868032e-02 -3.64571234264811e-02 -3.59095790245410e-02 -3.53549040638612e-02 --3.47931610617933e-02 -3.42245511780535e-02 -3.36494105555245e-02 -3.30682053379418e-02 --3.24815254214270e-02 -3.18900770091682e-02 -3.12946740501230e-02 -3.06962286533312e-02 --3.00957405791452e-02 -2.94942859173535e-02 -2.88930050696835e-02 -2.82930901604711e-02 --2.76957720043057e-02 -2.71023067631760e-02 -2.65139624280055e-02 -2.59320052604759e-02 --2.53576863306812e-02 -2.47922282844502e-02 -2.42368124711470e-02 -2.36925665584378e-02 --2.31605527549625e-02 -2.26417567551168e-02 -2.21370775123289e-02 -2.16473179383671e-02 --2.11731766164540e-02 -2.07152406053812e-02 -2.02739794005314e-02 -1.98497401058327e-02 --1.94427438583258e-02 -1.90530835343302e-02 -1.86807227532962e-02 -1.83254961824338e-02 --1.79871111322726e-02 -1.76651504205308e-02 -1.73590764692076e-02 -1.70682365877610e-02 --1.67918693837298e-02 -1.65291122312961e-02 -1.62790097181885e-02 -1.60405229820670e-02 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spillage = 7.0440075360e-03 - diff --git a/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/6/STRU1.INPUT b/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/6/STRU1.INPUT deleted file mode 100644 index c361e5643a4..00000000000 --- a/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/6/STRU1.INPUT +++ /dev/null @@ -1,52 +0,0 @@ -{ - "file_list": [ - "../Si-6-1.8.20.dat", - "../Si-6-2.0.20.dat", - "../Si-6-2.3.20.dat", - "../Si-6-2.8.20.dat", - "../Si-6-3.8.20.dat" - ], - "info": { - "Nt_all": [ - "Si" - ], - "Nu": { - "Si": [ - 2, - 2, - 1 - ] - }, - "Nb_true": [ - 4.0, - 4.0, - 4.0, - 4.0, - 4.0 - ], - "weight": [ - 1, - 1, - 1, - 1, - 1 - ], - "Rcut": { - "Si": 6 - }, - "dr": { - "Si": 0.01 - }, - "Ecut": { - "Si": 100 - }, - "lr": 0.01 - }, - "C_init_info": { - "init_from_file": false - }, - "V_info": { - "same_band": true, - "init_from_file": false - } -} diff --git a/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/6/STRU1.ORBITAL_14U.dat b/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/6/STRU1.ORBITAL_14U.dat deleted file mode 100644 index ad0ab12ef49..00000000000 --- a/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/6/STRU1.ORBITAL_14U.dat +++ /dev/null @@ -1,778 +0,0 @@ ---------------------------------------------------------------------------- -Element Si -Energy Cutoff(Ry) 100 -Radius Cutoff(a.u.) 6 -Lmax 2 -Number of Sorbital--> 2 -Number of Porbital--> 2 -Number of Dorbital--> 1 ---------------------------------------------------------------------------- -SUMMARY END - -Mesh 601 -dr 0.01 - Type L N - 0 0 0 --3.36349396083864e-01 -3.36173698178269e-01 -3.35646988197617e-01 -3.34770415130782e-01 --3.33545886577641e-01 -3.31976057735438e-01 -3.30064316096700e-01 -3.27814761974535e-01 --3.25232185002633e-01 -3.22322036787529e-01 -3.19090399919531e-01 -3.15543953575777e-01 --3.11689935974184e-01 -3.07536103960073e-01 -3.03090690028125e-01 -2.98362357100632e-01 --2.93360151398763e-01 -2.88093453756559e-01 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0.00704958988354 - 226 0.00704352557659 0.01538346428424 0.00704925786704 - 227 0.00704177236184 0.01534774526954 0.00704749114811 - 228 0.00704400753602 0.01531275361776 0.00704971328378 diff --git a/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/INPUT b/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/INPUT deleted file mode 100644 index 695d67268d3..00000000000 --- a/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/INPUT +++ /dev/null @@ -1,26 +0,0 @@ -INPUT_PARAMETERS -suffix Si-6-2.6 -latname Si-6-2.6 -atom_file 14_Si_100.stru -pseudo_dir /home/nic/wszhang/eclipse_project/delta_dft/CIF_POT/SG15_ONCV_PBE-1.0/ -kpoint_file KPOINTS -wannier_card INPUTw -calculation scf -ntype 1 -nspin 1 -lmaxmax 2 - -symmetry 0 -nbands 8.0 - -ecutwfc 100 -dr2 1.0e-7 // about iteration -niter 1500 - -smearing gauss -sigma 0.01 - -mixing_type pulay // about charge mixing -mixing_beta 0.4 -mixing_ndim 8 -printe 1 diff --git a/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/INPUTs b/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/INPUTs deleted file mode 100644 index b106c4565f5..00000000000 --- a/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/INPUTs +++ /dev/null @@ -1,8 +0,0 @@ -INPUT_ORBITAL_INFORMATION - -1 // smooth or not -0.1 // sigma -100 // energy cutoff for spherical bessel functions(Ry) -6 // cutoff of wavefunctions(a.u.) -1.0e-12 // tolerence - diff --git a/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/INPUTw b/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/INPUTw deleted file mode 100644 index 707219528d0..00000000000 --- a/tools/SIAB/example2_Si_DZP+TZDP_PTG/14_Si_100/INPUTw +++ /dev/null @@ -1,3 +0,0 @@ -WANNIER_PARAMETERS -rcut 10 -out_spillage 2 diff --git a/tools/SIAB/example2_Si_DZP+TZDP_PTG/running_DZP.log b/tools/SIAB/example2_Si_DZP+TZDP_PTG/running_DZP.log deleted file mode 100644 index 17d055fc338..00000000000 --- a/tools/SIAB/example2_Si_DZP+TZDP_PTG/running_DZP.log +++ /dev/null @@ -1,536 +0,0 @@ -Sender: LSF System -Subject: Job 1588063: <../Generate_Orbital_AllInOne.sh ORBITAL_INPUT_DZP> in cluster Done - -Job <../Generate_Orbital_AllInOne.sh ORBITAL_INPUT_DZP> was submitted from host by user in cluster . -Job was executed on host(s) <8*node190>, in queue , as user in cluster . - was used as the home directory. - was used as the working directory. -Started at Results reported on -Your job looked like: - ------------------------------------------------------------- -# LSBATCH: User input -../Generate_Orbital_AllInOne.sh ORBITAL_INPUT_DZP ------------------------------------------------------------- - -Successfully completed. - -Resource usage summary: - - CPU time : 3330.76 sec. - Max Memory : 1491 MB - Average Memory : 528.81 MB - Total Requested Memory : - - Delta Memory : - - Max Swap : 2 MB - Max Processes : 14 - Max Threads : 28 - Run time : 664 sec. - Turnaround time : 666 sec. - -The output (if any) follows: - - - ********************************************************* - * * - * Start to Generate Orbital for LCAO * - * * - ********************************************************* - InputFile = ORBITAL_INPUT_DZP - EXE_mpi = mpijob - Host1_NCore = 8 - EXE_pw = /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/bin/20190930.fix0621.ABACUS.mpi - EXE_orbital = /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/tools/SIAB/PyTorchGradient/source/main.py - targets = 14_Si_100 - Pseudo_dir = /home/nic/wszhang/eclipse_project/delta_dft/CIF_POT/SG15_ONCV_PBE-1.0/ - ecut = 100 - rcut_number = 1, info_r = ( 6 ) - Pseudo = Si_ONCV_PBE-1.0.upf - sigma = 0.01 - nSTRU = 1 - STRU[1] = dimer - BL_number[1] = 5, info[1] = 1.8 2.0 2.3 2.8 3.8 - LevelEnd[1] = 2 - nbands[1] = 8.0 - ref_bands[1] = 4.0 - SkipSTRU[1] = 0 - -------------------------------------------------------> Si - The dir exist: 14_Si_100 - |run cicle: rcut=6 - nSTRU = 1 - |run cicle: iSTRU=1 - |run cicle: BL=1.8 - na=2 - mpijob /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/bin/20190930.fix0621.ABACUS.mpi - ********************************************************* - * * - * WELCOME TO ABACUS * - * * - * 'Atomic-orbital Based Ab-initio * - * Computation at UStc' * - * * - * Website: http://abacus.ustc.edu.cn/ * - * * - ********************************************************* - Wed Oct 9 18:56:24 2019 - MAKE THE DIR : OUT.Si-6-1.8/ - DONE(0.0548856 SEC) : SETUP UNITCELL - DONE(0.0557375 SEC) : INIT K-POINTS - --------------------------------------------------------- - This calculation is self-consistent - --------------------------------------------------------- - SPIN KPOINTS PROCESSORS - 1 1 8 - --------------------------------------------------------- - Use plane wave basis - --------------------------------------------------------- - ELEMENT NATOM XC - Si 2 PBE - --------------------------------------------------------- - Initial plane wave basis and FFT box - --------------------------------------------------------- - DONE(0.661015 SEC) : INIT PLANEWAVE - UNIFORM GRID DIM : 128 * 128 * 128 - UNIFORM GRID DIM(BIG): 128 * 128 * 128 - MEMORY FOR PSI (MB) : 2.06018 - DONE(0.732115 SEC) : LOCAL POTENTIAL - DONE(0.759959 SEC) : NON-LOCAL POTENTIAL - START POTENTIAL : atomic - DONE(1.00999 SEC) : INIT POTENTIAL - DONE(1.1928 SEC) : INIT BASIS - ------------------------------------------- - SELF-CONSISTENT : - ------------------------------------------- - ITER ETOT(eV) EDIFF(eV) DRHO2 CG_ITER TIME(S) - CG1 -2.061718e+02 0.000000e+00 3.184e-01 8.750e+00 1.660e+00 - CG2 -2.069331e+02 -7.612549e-01 3.083e-02 3.250e+00 9.300e-01 - CG3 -2.070168e+02 -8.373766e-02 1.623e-03 2.750e+00 8.300e-01 - CG4 -2.070253e+02 -8.515627e-03 1.598e-03 3.875e+00 9.900e-01 - CG5 -2.070289e+02 -3.555672e-03 5.205e-04 2.250e+00 7.900e-01 - CG6 -2.070293e+02 -4.547128e-04 1.600e-04 2.750e+00 8.400e-01 - CG7 -2.070299e+02 -5.658163e-04 6.799e-05 2.500e+00 8.000e-01 - CG8 -2.070298e+02 1.373825e-04 4.082e-05 2.000e+00 7.300e-01 - CG9 -2.070298e+02 -6.383553e-05 4.041e-07 2.250e+00 7.700e-01 - CG10 -2.070298e+02 -2.108681e-06 1.070e-07 4.625e+00 1.090e+00 - CG11 -2.070298e+02 -1.144306e-07 1.248e-08 2.375e+00 7.700e-01 - DONE(1.231e+01 SEC) : jlq3d_overlap - DONE(4.207e+01 SEC) : Sq_overlap - DONE(4.221e+01 SEC) : BASIS OVERLAP (Q and S) GENERATION. - - |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%------- - A DC_Driv divide_frag 0.61 1 0.61 1.4 % - B PW_Basis gen_pw 0.61 1 0.61 1.4 % - A DC_Driv solve_eachf 42 1 42 98 % - B Run_Frag frag_pw_line 42 1 42 98 % - X FFT FFT3D 6.7 1034 0.0065 16 % - E potential v_of_rho 2.1 12 0.17 5 % - C wavefunc wfcinit 0.18 1 0.18 0.43 % - G Hamilt_PW cinitcgg 1.7 12 0.14 3.9 % - H Hamilt_PW h_psi 6.1 395 0.015 14 % - I Hamilt_PW add_vuspsi 0.19 395 0.00047 0.44 % - C Ions opt_ions_pw 10 1 10 24 % - D electrons self_consistent 10 1 10 24 % - E electrons c_bands 6.5 11 0.59 15 % - F Hamilt diago 6.4 11 0.58 15 % - G Diago_CG diag 4.9 11 0.45 12 % - E Charge mix_rho 0.57 11 0.051 1.3 % - ---------------------------------------------------------------------------------------- - - START Time : Wed Oct 9 18:56:24 2019 - FINISH Time : Wed Oct 9 18:57:06 2019 - TOTAL Time : 42 - SEE INFORMATION IN : OUT.Si-6-1.8/ - |run cicle: BL=2.0 - na=2 - mpijob /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/bin/20190930.fix0621.ABACUS.mpi - ********************************************************* - * * - * WELCOME TO ABACUS * - * * - * 'Atomic-orbital Based Ab-initio * - * Computation at UStc' * - * * - * Website: http://abacus.ustc.edu.cn/ * - * * - ********************************************************* - Wed Oct 9 18:57:07 2019 - MAKE THE DIR : OUT.Si-6-2.0/ - DONE(0.0477219 SEC) : SETUP UNITCELL - DONE(0.0485678 SEC) : INIT K-POINTS - --------------------------------------------------------- - This calculation is self-consistent - --------------------------------------------------------- - SPIN KPOINTS PROCESSORS - 1 1 8 - --------------------------------------------------------- - Use plane wave basis - --------------------------------------------------------- - ELEMENT NATOM XC - Si 2 PBE - --------------------------------------------------------- - Initial plane wave basis and FFT box - --------------------------------------------------------- - DONE(0.629491 SEC) : INIT PLANEWAVE - UNIFORM GRID DIM : 128 * 128 * 128 - UNIFORM GRID DIM(BIG): 128 * 128 * 128 - MEMORY FOR PSI (MB) : 2.06018 - DONE(0.718325 SEC) : LOCAL POTENTIAL - DONE(0.751655 SEC) : NON-LOCAL POTENTIAL - START POTENTIAL : atomic - DONE(1.00133 SEC) : INIT POTENTIAL - DONE(1.1875 SEC) : INIT BASIS - ------------------------------------------- - SELF-CONSISTENT : - ------------------------------------------- - ITER ETOT(eV) EDIFF(eV) DRHO2 CG_ITER TIME(S) - CG1 -2.075209e+02 0.000000e+00 1.715e-01 8.625e+00 1.630e+00 - CG2 -2.081104e+02 -5.895245e-01 6.334e-02 3.500e+00 9.500e-01 - CG3 -2.081764e+02 -6.600380e-02 5.091e-03 2.000e+00 7.400e-01 - CG4 -2.081907e+02 -1.430668e-02 6.570e-03 2.625e+00 8.200e-01 - CG5 -2.081939e+02 -3.159341e-03 6.659e-04 2.000e+00 7.300e-01 - CG6 -2.081950e+02 -1.134353e-03 3.684e-05 2.500e+00 8.200e-01 - CG7 -2.081952e+02 -1.993676e-04 9.647e-06 4.000e+00 1.020e+00 - CG8 -2.081952e+02 -2.116198e-05 2.314e-06 2.250e+00 7.600e-01 - CG9 -2.081952e+02 -6.795090e-06 7.252e-07 2.500e+00 8.000e-01 - CG10 -2.081952e+02 -1.568057e-06 3.613e-08 2.500e+00 7.700e-01 - DONE(1.104e+01 SEC) : jlq3d_overlap - DONE(4.081e+01 SEC) : Sq_overlap - DONE(4.311e+01 SEC) : BASIS OVERLAP (Q and S) GENERATION. - - |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%------- - A DC_Driv divide_frag 0.58 1 0.58 1.3 % - B PW_Basis gen_pw 0.58 1 0.58 1.3 % - A DC_Driv solve_eachf 42 1 42 99 % - B Run_Frag frag_pw_line 42 1 42 99 % - X FFT FFT3D 5.9 919 0.0064 14 % - E potential v_of_rho 1.9 11 0.17 4.4 % - C wavefunc wfcinit 0.19 1 0.19 0.43 % - G Hamilt_PW cinitcgg 1.5 11 0.14 3.5 % - H Hamilt_PW h_psi 5.4 348 0.015 12 % - I Hamilt_PW add_vuspsi 0.17 348 0.00048 0.39 % - C Ions opt_ions_pw 9.1 1 9.1 21 % - D electrons self_consistent 9.1 1 9.1 21 % - E electrons c_bands 5.7 10 0.57 13 % - F Hamilt diago 5.6 10 0.56 13 % - G Diago_CG diag 4.3 10 0.43 9.9 % - E Charge mix_rho 0.51 10 0.051 1.2 % - ---------------------------------------------------------------------------------------- - - START Time : Wed Oct 9 18:57:07 2019 - FINISH Time : Wed Oct 9 18:57:50 2019 - TOTAL Time : 43 - SEE INFORMATION IN : OUT.Si-6-2.0/ - |run cicle: BL=2.3 - na=2 - mpijob /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/bin/20190930.fix0621.ABACUS.mpi - ********************************************************* - * * - * WELCOME TO ABACUS * - * * - * 'Atomic-orbital Based Ab-initio * - * Computation at UStc' * - * * - * Website: http://abacus.ustc.edu.cn/ * - * * - ********************************************************* - Wed Oct 9 18:57:50 2019 - MAKE THE DIR : OUT.Si-6-2.3/ - DONE(0.0551512 SEC) : SETUP UNITCELL - DONE(0.0560322 SEC) : INIT K-POINTS - --------------------------------------------------------- - This calculation is self-consistent - --------------------------------------------------------- - SPIN KPOINTS PROCESSORS - 1 1 8 - --------------------------------------------------------- - Use plane wave basis - --------------------------------------------------------- - ELEMENT NATOM XC - Si 2 PBE - --------------------------------------------------------- - Initial plane wave basis and FFT box - --------------------------------------------------------- - DONE(0.630762 SEC) : INIT PLANEWAVE - UNIFORM GRID DIM : 128 * 128 * 128 - UNIFORM GRID DIM(BIG): 128 * 128 * 128 - MEMORY FOR PSI (MB) : 2.06018 - DONE(0.696911 SEC) : LOCAL POTENTIAL - DONE(0.724243 SEC) : NON-LOCAL POTENTIAL - START POTENTIAL : atomic - DONE(0.986796 SEC) : INIT POTENTIAL - DONE(1.1691 SEC) : INIT BASIS - ------------------------------------------- - SELF-CONSISTENT : - ------------------------------------------- - ITER ETOT(eV) EDIFF(eV) DRHO2 CG_ITER TIME(S) - CG1 -2.140209e+02 0.000000e+00 5.396e-02 8.875e+00 1.630e+00 - CG2 -2.083317e+02 5.689238e+00 8.855e-02 4.000e+00 1.010e+00 - CG3 -2.084472e+02 -1.155470e-01 1.729e-02 2.125e+00 7.600e-01 - CG4 -2.084807e+02 -3.340546e-02 2.751e-03 2.000e+00 7.400e-01 - CG5 -2.084903e+02 -9.596916e-03 5.342e-04 3.125e+00 8.800e-01 - CG6 -2.084909e+02 -6.246127e-04 7.492e-05 2.375e+00 8.100e-01 - CG7 -2.084910e+02 -8.597364e-05 4.265e-05 3.250e+00 9.000e-01 - CG8 -2.084911e+02 -9.311164e-05 4.914e-06 2.500e+00 8.000e-01 - CG9 -2.084911e+02 -7.152384e-06 6.085e-07 2.750e+00 8.300e-01 - CG10 -2.084911e+02 -3.505908e-06 1.689e-07 3.750e+00 9.600e-01 - CG11 -2.084911e+02 2.096167e-07 3.089e-08 2.500e+00 7.900e-01 - DONE(1.208e+01 SEC) : jlq3d_overlap - DONE(4.191e+01 SEC) : Sq_overlap - DONE(4.206e+01 SEC) : BASIS OVERLAP (Q and S) GENERATION. - - |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%------- - A DC_Driv divide_frag 0.57 1 0.57 1.4 % - B PW_Basis gen_pw 0.57 1 0.57 1.4 % - A DC_Driv solve_eachf 41 1 41 99 % - B Run_Frag frag_pw_line 41 1 41 99 % - X FFT FFT3D 6.7 1032 0.0065 16 % - E potential v_of_rho 2.1 12 0.17 5 % - C wavefunc wfcinit 0.18 1 0.18 0.43 % - G Hamilt_PW cinitcgg 1.7 12 0.14 3.9 % - H Hamilt_PW h_psi 6.1 394 0.015 14 % - I Hamilt_PW add_vuspsi 0.19 394 0.00049 0.46 % - C Ions opt_ions_pw 10 1 10 24 % - D electrons self_consistent 10 1 10 24 % - E electrons c_bands 6.5 11 0.59 15 % - F Hamilt diago 6.4 11 0.58 15 % - G Diago_CG diag 4.9 11 0.44 12 % - E Charge mix_rho 0.5 11 0.045 1.2 % - ---------------------------------------------------------------------------------------- - - START Time : Wed Oct 9 18:57:50 2019 - FINISH Time : Wed Oct 9 18:58:32 2019 - TOTAL Time : 42 - SEE INFORMATION IN : OUT.Si-6-2.3/ - |run cicle: BL=2.8 - na=2 - mpijob /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/bin/20190930.fix0621.ABACUS.mpi - ********************************************************* - * * - * WELCOME TO ABACUS * - * * - * 'Atomic-orbital Based Ab-initio * - * Computation at UStc' * - * * - * Website: http://abacus.ustc.edu.cn/ * - * * - ********************************************************* - Wed Oct 9 18:58:33 2019 - MAKE THE DIR : OUT.Si-6-2.8/ - DONE(0.0461667 SEC) : SETUP UNITCELL - DONE(0.0469387 SEC) : INIT K-POINTS - --------------------------------------------------------- - This calculation is self-consistent - --------------------------------------------------------- - SPIN KPOINTS PROCESSORS - 1 1 8 - --------------------------------------------------------- - Use plane wave basis - --------------------------------------------------------- - ELEMENT NATOM XC - Si 2 PBE - --------------------------------------------------------- - Initial plane wave basis and FFT box - --------------------------------------------------------- - DONE(0.64343 SEC) : INIT PLANEWAVE - UNIFORM GRID DIM : 128 * 128 * 128 - UNIFORM GRID DIM(BIG): 128 * 128 * 128 - MEMORY FOR PSI (MB) : 2.06018 - DONE(0.733114 SEC) : LOCAL POTENTIAL - DONE(0.766521 SEC) : NON-LOCAL POTENTIAL - START POTENTIAL : atomic - DONE(1.03884 SEC) : INIT POTENTIAL - DONE(1.2369 SEC) : INIT BASIS - ------------------------------------------- - SELF-CONSISTENT : - ------------------------------------------- - ITER ETOT(eV) EDIFF(eV) DRHO2 CG_ITER TIME(S) - CG1 -2.094520e+02 0.000000e+00 4.298e-02 8.750e+00 1.660e+00 - CG2 -2.068842e+02 2.567865e+00 1.685e-01 4.000e+00 1.030e+00 - CG3 -2.069704e+02 -8.621529e-02 3.690e-01 3.000e+00 8.900e-01 - CG4 -2.076306e+02 -6.602166e-01 1.237e-02 2.500e+00 8.100e-01 - CG5 -2.076480e+02 -1.735497e-02 4.568e-04 2.500e+00 8.400e-01 - CG6 -2.076492e+02 -1.216309e-03 2.178e-05 3.375e+00 9.200e-01 - CG7 -2.076492e+02 -5.441047e-05 2.804e-06 3.250e+00 9.000e-01 - CG8 -2.076492e+02 -5.002714e-06 2.806e-06 2.875e+00 8.600e-01 - CG9 -2.076493e+02 -6.084269e-06 1.570e-07 2.000e+00 7.300e-01 - CG10 -2.076493e+02 -7.270485e-07 1.229e-08 3.250e+00 8.800e-01 - DONE(1.156e+01 SEC) : jlq3d_overlap - DONE(4.194e+01 SEC) : Sq_overlap - DONE(4.209e+01 SEC) : BASIS OVERLAP (Q and S) GENERATION. - - |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%------- - A DC_Driv divide_frag 0.6 1 0.6 1.4 % - B PW_Basis gen_pw 0.6 1 0.6 1.4 % - A DC_Driv solve_eachf 41 1 41 98 % - B Run_Frag frag_pw_line 41 1 41 98 % - X FFT FFT3D 6.3 967 0.0065 15 % - E potential v_of_rho 2 11 0.18 4.7 % - C wavefunc wfcinit 0.2 1 0.2 0.47 % - G Hamilt_PW cinitcgg 1.5 11 0.14 3.7 % - H Hamilt_PW h_psi 5.8 372 0.016 14 % - I Hamilt_PW add_vuspsi 0.18 372 0.0005 0.44 % - C Ions opt_ions_pw 9.5 1 9.5 23 % - D electrons self_consistent 9.5 1 9.5 23 % - E electrons c_bands 6.2 10 0.62 15 % - F Hamilt diago 6.1 10 0.61 15 % - G Diago_CG diag 4.7 10 0.47 11 % - E Charge mix_rho 0.45 10 0.045 1.1 % - ---------------------------------------------------------------------------------------- - - START Time : Wed Oct 9 18:58:33 2019 - FINISH Time : Wed Oct 9 18:59:15 2019 - TOTAL Time : 42 - SEE INFORMATION IN : OUT.Si-6-2.8/ - |run cicle: BL=3.8 - na=2 - mpijob /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/bin/20190930.fix0621.ABACUS.mpi - ********************************************************* - * * - * WELCOME TO ABACUS * - * * - * 'Atomic-orbital Based Ab-initio * - * Computation at UStc' * - * * - * Website: http://abacus.ustc.edu.cn/ * - * * - ********************************************************* - Wed Oct 9 18:59:15 2019 - MAKE THE DIR : OUT.Si-6-3.8/ - DONE(0.0402091 SEC) : SETUP UNITCELL - DONE(0.040983 SEC) : INIT K-POINTS - --------------------------------------------------------- - This calculation is self-consistent - --------------------------------------------------------- - SPIN KPOINTS PROCESSORS - 1 1 8 - --------------------------------------------------------- - Use plane wave basis - --------------------------------------------------------- - ELEMENT NATOM XC - Si 2 PBE - --------------------------------------------------------- - Initial plane wave basis and FFT box - --------------------------------------------------------- - DONE(0.609603 SEC) : INIT PLANEWAVE - UNIFORM GRID DIM : 128 * 128 * 128 - UNIFORM GRID DIM(BIG): 128 * 128 * 128 - MEMORY FOR PSI (MB) : 2.06018 - DONE(0.697476 SEC) : LOCAL POTENTIAL - DONE(0.731167 SEC) : NON-LOCAL POTENTIAL - START POTENTIAL : atomic - DONE(0.988843 SEC) : INIT POTENTIAL - DONE(1.1752 SEC) : INIT BASIS - ------------------------------------------- - SELF-CONSISTENT : - ------------------------------------------- - ITER ETOT(eV) EDIFF(eV) DRHO2 CG_ITER TIME(S) - CG1 -2.038805e+02 0.000000e+00 1.214e-01 8.250e+00 1.580e+00 - CG2 -2.049885e+02 -1.108062e+00 1.422e+00 2.750e+00 8.500e-01 - CG3 -2.056048e+02 -6.162571e-01 1.113e-01 2.125e+00 7.500e-01 - CG4 -2.056904e+02 -8.557230e-02 2.210e-02 2.000e+00 7.300e-01 - CG5 -2.052288e+02 4.615650e-01 4.663e-01 2.000e+00 7.400e-01 - CG6 -2.056035e+02 -3.747470e-01 5.488e-02 2.125e+00 7.800e-01 - CG7 -2.055537e+02 4.981803e-02 3.894e-02 2.000e+00 7.400e-01 - CG8 -2.055917e+02 -3.801326e-02 1.053e-02 2.000e+00 7.300e-01 - CG9 -2.055809e+02 1.079787e-02 1.171e-02 2.000e+00 7.400e-01 - CG10 -2.055872e+02 -6.224773e-03 2.257e-04 2.000e+00 7.300e-01 - CG11 -2.055866e+02 5.350122e-04 5.344e-04 2.000e+00 7.300e-01 - CG12 -2.055870e+02 -3.375176e-04 4.287e-05 2.000e+00 7.400e-01 - CG13 -2.055870e+02 -1.417469e-05 2.424e-06 2.000e+00 7.600e-01 - CG14 -2.055870e+02 -2.348156e-06 1.896e-07 2.500e+00 8.200e-01 - CG15 -2.055870e+02 -6.320643e-07 7.638e-09 2.875e+00 8.200e-01 - DONE(1.426e+01 SEC) : jlq3d_overlap - DONE(4.408e+01 SEC) : Sq_overlap - DONE(4.621e+01 SEC) : BASIS OVERLAP (Q and S) GENERATION. - - |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%------- - A DC_Driv divide_frag 0.57 1 0.57 1.2 % - B PW_Basis gen_pw 0.57 1 0.57 1.2 % - A DC_Driv solve_eachf 46 1 46 99 % - B Run_Frag frag_pw_line 46 1 46 99 % - X FFT FFT3D 7.8 1202 0.0065 17 % - E potential v_of_rho 2.8 16 0.17 6 % - C wavefunc wfcinit 0.19 1 0.19 0.4 % - G Hamilt_PW cinitcgg 2.2 16 0.14 4.7 % - H Hamilt_PW h_psi 6.8 437 0.015 15 % - I Hamilt_PW add_vuspsi 0.21 437 0.00048 0.45 % - C Ions opt_ions_pw 12 1 12 27 % - D electrons self_consistent 12 1 12 27 % - E electrons c_bands 7.2 15 0.48 16 % - F Hamilt diago 7.1 15 0.47 15 % - G Diago_CG diag 5.1 15 0.34 11 % - E Charge mix_rho 0.76 15 0.051 1.7 % - ---------------------------------------------------------------------------------------- - - START Time : Wed Oct 9 18:59:15 2019 - FINISH Time : Wed Oct 9 19:00:01 2019 - TOTAL Time : 46 - SEE INFORMATION IN : OUT.Si-6-3.8/ - - iSTRULeft=0, LevelEnd[iSTRULeft]=0 - - Completely New SIA Calculation ... - ifRestart=0 - - Using New PyTorch Gradient Method - - LevelEnd[STRUs]: (0 2), iSTRULeft: 0, iSTRU: 1 - numL = 2 2 1 0 0, LValueMax = 2 - C_init_from_file = false - - Set OMP_NUM_THREADS = 8 - Use Python2: /usr/bin/python2 - Use Python3: /opt/anaconda3/envs/pytorch110/bin/python3 - - Run /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/tools/SIAB/PyTorchGradient/source/main.py - -3.6.7 | packaged by conda-forge | (default, Jul 2 2019, 02:18:42) -[GCC 7.3.0] - - seed: 15495742325767568273 - ../Si-6-1.8.20.dat - Si 3 3 - read QI: 0 0 - read SI: 0 0 - read VI: 0 0 - ../Si-6-2.0.20.dat - Si 3 3 - read QI: 1 0 - read SI: 1 0 - read VI: 1 0 - ../Si-6-2.3.20.dat - Si 3 3 - read QI: 2 0 - read SI: 2 0 - read VI: 2 0 - ../Si-6-2.8.20.dat - Si 3 3 - read QI: 3 0 - read SI: 3 0 - read VI: 3 0 - ../Si-6-3.8.20.dat - Si 3 3 - read QI: 4 0 - read SI: 4 0 - read VI: 4 0 - Nt_all ['Si'] - Nu {'Si': [2, 2, 1]} - Nb_true [4.0, 4.0, 4.0, 4.0, 4.0] - weight [1.0, 1.0, 1.0, 1.0, 1.0] - Rcut {'Si': 6} - dr {'Si': 0.01} - Ecut {'Si': 100} - lr 0.01 - Nl {'Si': 3} - Nst 5 - Nt [['Si'], ['Si'], ['Si'], ['Si'], ['Si']] - Na [{'Si': 2}, {'Si': 2}, {'Si': 2}, {'Si': 2}, {'Si': 2}] - Nb [8, 8, 8, 8, 8] - Ne {'Si': 19} - See "Spillage.dat" for running status - Time (PyTorch): 439.66474437713623 - - - Back to OMP_NUM_THREADS = - Back to Python2: /opt/python/2.7.12-sq-tk/bin/python2 - Back to Python3: /usr/bin/python3 diff --git a/tools/SIAB/example2_Si_DZP+TZDP_PTG/running_TZDP.log b/tools/SIAB/example2_Si_DZP+TZDP_PTG/running_TZDP.log deleted file mode 100644 index 01749355482..00000000000 --- a/tools/SIAB/example2_Si_DZP+TZDP_PTG/running_TZDP.log +++ /dev/null @@ -1,372 +0,0 @@ -Sender: LSF System -Subject: Job 1588438: <../Generate_Orbital_AllInOne.sh ORBITAL_INPUT_TZDP> in cluster Done - -Job <../Generate_Orbital_AllInOne.sh ORBITAL_INPUT_TZDP> was submitted from host by user in cluster . -Job was executed on host(s) <8*node184>, in queue , as user in cluster . - was used as the home directory. - was used as the working directory. -Started at Results reported on -Your job looked like: - ------------------------------------------------------------- -# LSBATCH: User input -../Generate_Orbital_AllInOne.sh ORBITAL_INPUT_TZDP ------------------------------------------------------------- - -Successfully completed. - -Resource usage summary: - - CPU time : 1084.00 sec. - Max Memory : 1478 MB - Average Memory : 1069.12 MB - Total Requested Memory : - - Delta Memory : - - Max Swap : - - Max Processes : 14 - Max Threads : 23 - Run time : 174 sec. - Turnaround time : 176 sec. - -The output (if any) follows: - - - ********************************************************* - * * - * Start to Generate Orbital for LCAO * - * * - ********************************************************* - InputFile = ORBITAL_INPUT_TZDP - EXE_mpi = mpijob - Host1_NCore = 8 - EXE_pw = /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/bin/20190930.fix0621.ABACUS.mpi - EXE_orbital = /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/tools/SIAB/PyTorchGradient/source/main.py - targets = 14_Si_100 - Pseudo_dir = /home/nic/wszhang/eclipse_project/delta_dft/CIF_POT/SG15_ONCV_PBE-1.0/ - ecut = 100 - rcut_number = 1, info_r = ( 6 ) - Pseudo = Si_ONCV_PBE-1.0.upf - sigma = 0.01 - nSTRU = 2 - STRU[1] = dimer - BL_number[1] = 5, info[1] = 1.8 2.0 2.3 2.8 3.8 - LevelEnd[1] = 2 - nbands[1] = 8.0 - ref_bands[1] = 4.0 - SkipSTRU[1] = 1 - STRU[2] = dimer - BL_number[2] = 3, info[2] = 1.9 2.1 2.6 - LevelEnd[2] = 3 - nbands[2] = 8.0 - ref_bands[2] = 4.0 - SkipSTRU[2] = 0 - -------------------------------------------------------> Si - The dir exist: 14_Si_100 - |run cicle: rcut=6 - nSTRU = 2 - |skip cicle: iSTRU=1 - |run cicle: iSTRU=2 - |run cicle: BL=1.9 - na=2 - mpijob /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/bin/20190930.fix0621.ABACUS.mpi - ********************************************************* - * * - * WELCOME TO ABACUS * - * * - * 'Atomic-orbital Based Ab-initio * - * Computation at UStc' * - * * - * Website: http://abacus.ustc.edu.cn/ * - * * - ********************************************************* - Thu Oct 10 08:22:03 2019 - MAKE THE DIR : OUT.Si-6-1.9/ - DONE(0.106139 SEC) : SETUP UNITCELL - DONE(0.107086 SEC) : INIT K-POINTS - --------------------------------------------------------- - This calculation is self-consistent - --------------------------------------------------------- - SPIN KPOINTS PROCESSORS - 1 1 8 - --------------------------------------------------------- - Use plane wave basis - --------------------------------------------------------- - ELEMENT NATOM XC - Si 2 PBE - --------------------------------------------------------- - Initial plane wave basis and FFT box - --------------------------------------------------------- - DONE(0.70124 SEC) : INIT PLANEWAVE - UNIFORM GRID DIM : 128 * 128 * 128 - UNIFORM GRID DIM(BIG): 128 * 128 * 128 - MEMORY FOR PSI (MB) : 2.06018 - DONE(0.785947 SEC) : LOCAL POTENTIAL - DONE(0.819421 SEC) : NON-LOCAL POTENTIAL - START POTENTIAL : atomic - DONE(1.07482 SEC) : INIT POTENTIAL - DONE(1.262 SEC) : INIT BASIS - ------------------------------------------- - SELF-CONSISTENT : - ------------------------------------------- - ITER ETOT(eV) EDIFF(eV) DRHO2 CG_ITER TIME(S) - CG1 -2.069773e+02 0.000000e+00 2.464e-01 8.625e+00 1.630e+00 - CG2 -2.076853e+02 -7.079502e-01 3.316e-02 3.375e+00 9.500e-01 - CG3 -2.077477e+02 -6.242173e-02 1.422e-03 2.375e+00 8.000e-01 - CG4 -2.077596e+02 -1.193538e-02 2.334e-03 4.000e+00 9.800e-01 - CG5 -2.077595e+02 1.694308e-04 4.530e-04 2.000e+00 7.500e-01 - CG6 -2.077603e+02 -7.979301e-04 8.185e-05 3.000e+00 8.800e-01 - CG7 -2.077604e+02 -1.409304e-04 1.683e-05 2.375e+00 7.900e-01 - CG8 -2.077604e+02 -2.673988e-06 1.207e-05 2.500e+00 8.000e-01 - CG9 -2.077604e+02 -7.550410e-06 1.304e-06 2.000e+00 7.300e-01 - CG10 -2.077604e+02 -2.114998e-06 1.758e-07 2.625e+00 8.000e-01 - CG11 -2.077604e+02 -8.562225e-07 1.736e-08 3.250e+00 8.800e-01 - DONE(1.205e+01 SEC) : jlq3d_overlap - DONE(4.183e+01 SEC) : Sq_overlap - DONE(4.198e+01 SEC) : BASIS OVERLAP (Q and S) GENERATION. - - |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%------- - A DC_Driv reading 0.11 1 0.11 0.26 % - A DC_Driv divide_frag 0.59 1 0.59 1.4 % - B PW_Basis gen_pw 0.59 1 0.59 1.4 % - A DC_Driv solve_eachf 41 1 41 98 % - B Run_Frag frag_pw_line 41 1 41 98 % - X FFT FFT3D 6.5 1014 0.0064 16 % - E potential v_of_rho 2.1 12 0.17 4.9 % - C wavefunc wfcinit 0.19 1 0.19 0.45 % - G Hamilt_PW cinitcgg 1.7 12 0.14 3.9 % - H Hamilt_PW h_psi 5.9 385 0.015 14 % - I Hamilt_PW add_vuspsi 0.19 385 0.00048 0.44 % - C Ions opt_ions_pw 10 1 10 24 % - D electrons self_consistent 10 1 10 24 % - E electrons c_bands 6.3 11 0.57 15 % - F Hamilt diago 6.2 11 0.57 15 % - G Diago_CG diag 4.7 11 0.43 11 % - E Charge mix_rho 0.57 11 0.052 1.4 % - ---------------------------------------------------------------------------------------- - - START Time : Thu Oct 10 08:22:03 2019 - FINISH Time : Thu Oct 10 08:22:45 2019 - TOTAL Time : 42 - SEE INFORMATION IN : OUT.Si-6-1.9/ - |run cicle: BL=2.1 - na=2 - mpijob /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/bin/20190930.fix0621.ABACUS.mpi - ********************************************************* - * * - * WELCOME TO ABACUS * - * * - * 'Atomic-orbital Based Ab-initio * - * Computation at UStc' * - * * - * Website: http://abacus.ustc.edu.cn/ * - * * - ********************************************************* - Thu Oct 10 08:22:45 2019 - MAKE THE DIR : OUT.Si-6-2.1/ - DONE(0.0571272 SEC) : SETUP UNITCELL - DONE(0.0581129 SEC) : INIT K-POINTS - --------------------------------------------------------- - This calculation is self-consistent - --------------------------------------------------------- - SPIN KPOINTS PROCESSORS - 1 1 8 - --------------------------------------------------------- - Use plane wave basis - --------------------------------------------------------- - ELEMENT NATOM XC - Si 2 PBE - --------------------------------------------------------- - Initial plane wave basis and FFT box - --------------------------------------------------------- - DONE(0.653029 SEC) : INIT PLANEWAVE - UNIFORM GRID DIM : 128 * 128 * 128 - UNIFORM GRID DIM(BIG): 128 * 128 * 128 - MEMORY FOR PSI (MB) : 2.06018 - DONE(0.740836 SEC) : LOCAL POTENTIAL - DONE(0.774312 SEC) : NON-LOCAL POTENTIAL - START POTENTIAL : atomic - DONE(1.04334 SEC) : INIT POTENTIAL - DONE(1.2394 SEC) : INIT BASIS - ------------------------------------------- - SELF-CONSISTENT : - ------------------------------------------- - ITER ETOT(eV) EDIFF(eV) DRHO2 CG_ITER TIME(S) - CG1 -2.080448e+02 0.000000e+00 8.658e-02 8.625e+00 1.630e+00 - CG2 -2.083764e+02 -3.316301e-01 2.879e-02 3.750e+00 9.900e-01 - CG3 -2.084053e+02 -2.891092e-02 4.612e-03 2.250e+00 7.700e-01 - CG4 -2.084200e+02 -1.465161e-02 4.466e-03 2.625e+00 8.100e-01 - CG5 -2.084224e+02 -2.450798e-03 3.644e-04 2.000e+00 7.500e-01 - CG6 -2.084232e+02 -7.911334e-04 3.191e-05 3.250e+00 9.100e-01 - CG7 -2.084233e+02 -6.954769e-05 5.823e-06 2.875e+00 8.500e-01 - CG8 -2.084233e+02 -1.354617e-05 2.845e-06 2.625e+00 8.200e-01 - CG9 -2.084233e+02 -4.360589e-06 3.389e-07 2.250e+00 7.500e-01 - CG10 -2.084233e+02 -3.950345e-07 1.137e-07 3.000e+00 8.800e-01 - CG11 -2.084233e+02 -5.715968e-07 7.006e-09 3.125e+00 8.500e-01 - DONE(1.205e+01 SEC) : jlq3d_overlap - DONE(4.182e+01 SEC) : Sq_overlap - DONE(4.202e+01 SEC) : BASIS OVERLAP (Q and S) GENERATION. - - |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%------- - A DC_Driv divide_frag 0.59 1 0.59 1.4 % - B PW_Basis gen_pw 0.59 1 0.59 1.4 % - A DC_Driv solve_eachf 41 1 41 98 % - B Run_Frag frag_pw_line 41 1 41 98 % - X FFT FFT3D 6.5 1018 0.0064 16 % - E potential v_of_rho 2.1 12 0.17 5 % - C wavefunc wfcinit 0.2 1 0.2 0.47 % - G Hamilt_PW cinitcgg 1.7 12 0.14 4 % - H Hamilt_PW h_psi 6 387 0.015 14 % - I Hamilt_PW add_vuspsi 0.19 387 0.00049 0.45 % - C Ions opt_ions_pw 10 1 10 24 % - D electrons self_consistent 10 1 10 24 % - E electrons c_bands 6.3 11 0.58 15 % - F Hamilt diago 6.3 11 0.57 15 % - G Diago_CG diag 4.8 11 0.43 11 % - E Charge mix_rho 0.56 11 0.05 1.3 % - ---------------------------------------------------------------------------------------- - - START Time : Thu Oct 10 08:22:45 2019 - FINISH Time : Thu Oct 10 08:23:27 2019 - TOTAL Time : 42 - SEE INFORMATION IN : OUT.Si-6-2.1/ - |run cicle: BL=2.6 - na=2 - mpijob /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/bin/20190930.fix0621.ABACUS.mpi - ********************************************************* - * * - * WELCOME TO ABACUS * - * * - * 'Atomic-orbital Based Ab-initio * - * Computation at UStc' * - * * - * Website: http://abacus.ustc.edu.cn/ * - * * - ********************************************************* - Thu Oct 10 08:23:28 2019 - MAKE THE DIR : OUT.Si-6-2.6/ - DONE(0.0486088 SEC) : SETUP UNITCELL - DONE(0.049587 SEC) : INIT K-POINTS - --------------------------------------------------------- - This calculation is self-consistent - --------------------------------------------------------- - SPIN KPOINTS PROCESSORS - 1 1 8 - --------------------------------------------------------- - Use plane wave basis - --------------------------------------------------------- - ELEMENT NATOM XC - Si 2 PBE - --------------------------------------------------------- - Initial plane wave basis and FFT box - --------------------------------------------------------- - DONE(0.647252 SEC) : INIT PLANEWAVE - UNIFORM GRID DIM : 128 * 128 * 128 - UNIFORM GRID DIM(BIG): 128 * 128 * 128 - MEMORY FOR PSI (MB) : 2.06018 - DONE(0.733905 SEC) : LOCAL POTENTIAL - DONE(0.767287 SEC) : NON-LOCAL POTENTIAL - START POTENTIAL : atomic - DONE(1.03759 SEC) : INIT POTENTIAL - DONE(1.2324 SEC) : INIT BASIS - ------------------------------------------- - SELF-CONSISTENT : - ------------------------------------------- - ITER ETOT(eV) EDIFF(eV) DRHO2 CG_ITER TIME(S) - CG1 -2.107525e+02 0.000000e+00 5.095e-02 8.750e+00 1.620e+00 - CG2 -2.074548e+02 3.297667e+00 1.803e-01 4.500e+00 1.080e+00 - CG3 -2.075774e+02 -1.226243e-01 1.774e-01 3.250e+00 9.000e-01 - CG4 -2.080353e+02 -4.578269e-01 2.822e-02 2.375e+00 8.000e-01 - CG5 -2.080798e+02 -4.456134e-02 6.876e-04 2.000e+00 7.500e-01 - CG6 -2.080852e+02 -5.354609e-03 6.639e-04 3.375e+00 9.200e-01 - CG7 -2.080859e+02 -7.448912e-04 4.738e-05 2.000e+00 7.400e-01 - CG8 -2.080860e+02 -9.841784e-05 5.837e-06 3.000e+00 8.600e-01 - CG9 -2.080860e+02 -6.838667e-06 1.400e-06 3.750e+00 9.700e-01 - CG10 -2.080860e+02 -4.944142e-06 7.374e-08 3.250e+00 8.800e-01 - DONE(1.155e+01 SEC) : jlq3d_overlap - DONE(4.465e+01 SEC) : Sq_overlap - DONE(4.481e+01 SEC) : BASIS OVERLAP (Q and S) GENERATION. - - |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%------- - A DC_Driv divide_frag 0.6 1 0.6 1.3 % - B PW_Basis gen_pw 0.6 1 0.6 1.3 % - A DC_Driv solve_eachf 44 1 44 99 % - B Run_Frag frag_pw_line 44 1 44 99 % - X FFT FFT3D 6.3 979 0.0065 14 % - E potential v_of_rho 1.9 11 0.18 4.3 % - C wavefunc wfcinit 0.19 1 0.19 0.43 % - G Hamilt_PW cinitcgg 1.5 11 0.14 3.4 % - H Hamilt_PW h_psi 5.8 378 0.015 13 % - I Hamilt_PW add_vuspsi 0.18 378 0.00048 0.4 % - C Ions opt_ions_pw 9.5 1 9.5 21 % - D electrons self_consistent 9.5 1 9.5 21 % - E electrons c_bands 6.2 10 0.62 14 % - F Hamilt diago 6.1 10 0.61 14 % - G Diago_CG diag 4.8 10 0.48 11 % - E Charge mix_rho 0.45 10 0.045 1 % - ---------------------------------------------------------------------------------------- - - START Time : Thu Oct 10 08:23:28 2019 - FINISH Time : Thu Oct 10 08:24:12 2019 - TOTAL Time : 44 - SEE INFORMATION IN : OUT.Si-6-2.6/ - - iSTRULeft=1, LevelEnd[iSTRULeft]=2 - - Restart from Previous SIA Calculation ... - - Move Old Orbital files and Rename as STRU1.* - Found file: STRU1.ORBITAL_RESULTS.txt, copy as ORBITAL_RESULTS.txt ... - ifRestart=1 - - Using New PyTorch Gradient Method - - LevelEnd[STRUs]: (0 2 3), iSTRULeft: 1, iSTRU: 2 - numL = 3 3 2 0 0, LValueMax = 2 - C_init_from_file = true - - Set OMP_NUM_THREADS = 8 - Use Python2: /usr/bin/python2 - Use Python3: /opt/anaconda3/envs/pytorch110/bin/python3 - - Run /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/tools/SIAB/PyTorchGradient/source/main.py - -3.6.7 | packaged by conda-forge | (default, Jul 2 2019, 02:18:42) -[GCC 7.3.0] - - seed: 16933171084432432194 - ../Si-6-1.9.20.dat - Si 3 3 - read QI: 0 0 - read SI: 0 0 - read VI: 0 0 - ../Si-6-2.1.20.dat - Si 3 3 - read QI: 1 0 - read SI: 1 0 - read VI: 1 0 - ../Si-6-2.6.20.dat - Si 3 3 - read QI: 2 0 - read SI: 2 0 - read VI: 2 0 - Nt_all ['Si'] - Nu {'Si': [3, 3, 2]} - Nb_true [4.0, 4.0, 4.0] - weight [1.0, 1.0, 1.0] - Rcut {'Si': 6} - dr {'Si': 0.01} - Ecut {'Si': 100} - lr 0.01 - Nl {'Si': 3} - Nst 3 - Nt [['Si'], ['Si'], ['Si']] - Na [{'Si': 2}, {'Si': 2}, {'Si': 2}] - Nb [8, 8, 8] - Ne {'Si': 19} - See "Spillage.dat" for running status - Time (PyTorch): 31.426225662231445 - - - Back to OMP_NUM_THREADS = - Back to Python2: /opt/python/2.7.12-sq-tk/bin/python2 - Back to Python3: /usr/bin/python3 diff --git a/tools/SIAB/example2_Si_DZP+TZDP_PTG/ORBITAL_INPUT_DZP b/tools/SIAB/example2_Si_PTG/ORBITAL_INPUT_DZP similarity index 86% rename from tools/SIAB/example2_Si_DZP+TZDP_PTG/ORBITAL_INPUT_DZP rename to tools/SIAB/example2_Si_PTG/ORBITAL_INPUT_DZP index 35139e80f5b..76290556db1 100644 --- a/tools/SIAB/example2_Si_DZP+TZDP_PTG/ORBITAL_INPUT_DZP +++ b/tools/SIAB/example2_Si_PTG/ORBITAL_INPUT_DZP @@ -1,12 +1,13 @@ - #1.exe_dir #-------------------------------------------------------------------------------- -EXE_mpi mpijob +#EXE_mpi mpijob +EXE_mpi /opt/hpcx/2.9.0/ompi-icc/2019.update5/bin/mpirun -np 8 -EXE_pw /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/bin/20190930.fix0621.ABACUS.mpi +#EXE_pw /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/bin/20190930.fix0621.ABACUS.mpi +EXE_pw /gpfs/home/nic/wszhang/abacus/wszhang@github/abacus-develop/bin/ABACUS.mpi -#EXE_orbital /home/nic/wszhang/eclipse_project/abacus_dft/ABACUS.1.0.0/tools/SIAB-v2/1_Source_CXX11/70710_SIA_s EXE_orbital /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/tools/SIAB/PyTorchGradient/source/main.py + #-------------------------------------------------------------------------------- #( In this part, the direction of the two used exe is provided ) @@ -18,7 +19,8 @@ ref_bands 4.0 # reference bands nbands 8.0 # num of bands for calculate Ecut 100 # cutoff energy (in Ry) Rcut 6 # cutoff radius (in a.u.) -Pseudo_dir /home/nic/wszhang/eclipse_project/delta_dft/CIF_POT/SG15_ONCV_PBE-1.0/ +#Pseudo_dir /home/nic/wszhang/eclipse_project/delta_dft/CIF_POT/SG15_ONCV_PBE-1.0/ +Pseudo_dir /gpfs/home/nic/wszhang/abacus/CIF_POT/SG15_ONCV_PBE-1.0 Pseudo Si_ONCV_PBE-1.0.upf sigma 0.01 # energy range for gauss smearing (in Ry) #-------------------------------------------------------------------------------- diff --git a/tools/SIAB/example2_Si_PTG/ORBITAL_INPUT_TZDP b/tools/SIAB/example2_Si_PTG/ORBITAL_INPUT_TZDP new file mode 100644 index 00000000000..f834711c6fe --- /dev/null +++ b/tools/SIAB/example2_Si_PTG/ORBITAL_INPUT_TZDP @@ -0,0 +1,73 @@ +#-------------------------------------------------------------------------------- +# 1.exe_dir +EXE_mpi /opt/hpcx/2.9.0/ompi-icc/2019.update5/bin/mpirun -np 8 + +#EXE_pw /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/bin/20190930.fix0621.ABACUS.mpi +EXE_pw /gpfs/home/nic/wszhang/abacus/wszhang@github/abacus-develop/bin/ABACUS.mpi + +#EXE_orbital /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/tools/SIAB/PyTorchGradient/source/main.py +EXE_orbital /home/nic/wszhang/abacus/wszhang@github/abacus-develop/tools/SIAB/PyTorchGradient/source/main.py + +# ( In this part, the direction of the two used exe is provided ) +#-------------------------------------------------------------------------------- + + +#-------------------------------------------------------------------------------- +# 2.electronic calculatation +targets 14_Si_100 # element +ref_bands 4.0 4.0 # reference bands +nbands 8.0 8.0 # num of bands for calculate +Ecut 100 # cutoff energy (in Ry) +Rcut 6 # cutoff radius (in a.u.) +Pseudo_dir /gpfs/home/nic/wszhang/abacus/CIF_POT/SG15_ONCV_PBE-1.0 +Pseudo Si_ONCV_PBE-1.0.upf +sigma 0.01 # energy range for gauss smearing (in Ry) +# ( In this part , some parameters of calculating are given ) +#-------------------------------------------------------------------------------- + + +#-------------------------------------------------------------------------------- +# 3.structure information +# the Bond Length list for each STRU +BLSTRU1 1.8 2.0 2.3 2.8 3.8 +BLSTRU2 1.9 2.1 2.6 + +# for each STRU: whether skip the orbital optimization (1:skip, 0:not skip): +SkipSTRU 1 0 + +# for each STRU: whether start the orbital optimization from previous result (ORBITAL_RESULTS.txt) of the last calculation. +# default values: the first STRU: 0, others: 1. (equal to "0 1 1 1 ... ") +RestartSTRU 0 1 + +# set the objective structure list to fit for orbital optimization STRU_List +ListSTRU dimer dimer +# (In this part, it gives us the bond length of the reference system(in angstrom) ) +#-------------------------------------------------------------------------------- + + +#-------------------------------------------------------------------------------- +# 4.orbital calculatation +maxL 2 # the max angular momentum +Level 2 3 # num of levels (level1 ~ level#) to use to generate orbitals(<=5) for each STRU +# (num) (the max ang) (num of S) (num of P) (num of D) (num of F) (num of G) +level1 1 1 1 +level2 2 1 1 1 +level3 2 1 1 1 +# ( In this part, some information of orbital is given ) +#-------------------------------------------------------------------------------- + + +#-------------------------------------------------------------------------------- +#5.Metropolis parameters for SIA methods (in most cases do not need to change) +Start_tem_S 1.0e-3 # start temperature for optimize Spillage (default 1.0e-4) +Start_tem_K 5.0e-1 # start temperature for optimize Kinetic (default 1.0e-2) +Step_S 30 # num of steps for optimize Spillage (default 20) +Step_K 20 # num of steps for optimize Kinetic (default 15) +Delta_kappa 0.02 # delta kappa (default 0.01) +# ( In this part , some parameters of Metropolis is given. In most cases , they +# do not need to be changed , only when you run into a situation , that the +# Kinnetic energy is larger than the maximum value allowed , you can enlarge +# the start temperature appropritely , or you can enlarge the delta_kappa, e.g. +# start_tem_k 1.0e-2 to 5.0e-1, delta_kappa 0.01 to 0.02. more steps can make +# the orbitals better , too) +#-------------------------------------------------------------------------------- diff --git a/tools/SIAB/example1_Si_DZP_SA/ORBITAL_INPUT_DZP b/tools/SIAB/example3_Si_PTG_dpsi/ORBITAL_INPUT_DZP similarity index 81% rename from tools/SIAB/example1_Si_DZP_SA/ORBITAL_INPUT_DZP rename to tools/SIAB/example3_Si_PTG_dpsi/ORBITAL_INPUT_DZP index 1f10654841a..1e1e67e1844 100644 --- a/tools/SIAB/example1_Si_DZP_SA/ORBITAL_INPUT_DZP +++ b/tools/SIAB/example3_Si_PTG_dpsi/ORBITAL_INPUT_DZP @@ -1,12 +1,13 @@ - #1.exe_dir #-------------------------------------------------------------------------------- -EXE_mpi mpijob +#EXE_mpi mpijob +EXE_mpi /opt/hpcx/2.9.0/ompi-icc/2019.update5/bin/mpirun -np 8 + +#EXE_pw /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/bin/20190930.fix0621.ABACUS.mpi +EXE_pw /gpfs/home/nic/wszhang/abacus/wszhang@github/abacus-develop/bin/ABACUS.mpi -EXE_pw /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/bin/20190930.fix0621.ABACUS.mpi +EXE_orbital /home/nic/wszhang/abacus/wszhang@github/abacus-develop/tools/opt_orb_pytorch_dpsi/main.py -EXE_orbital /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/tools/SIAB/SimulatedAnnealing/source/SIA_s.exe -#EXE_orbital /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/tools/SIAB/PyTorchGradient/source/main.py #-------------------------------------------------------------------------------- #( In this part, the direction of the two used exe is provided ) @@ -16,9 +17,10 @@ EXE_orbital /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/tools targets 14_Si_100 # element ref_bands 4.0 # reference bands nbands 8.0 # num of bands for calculate -Ecut 100 # cutoff energy (in Ry) +Ecut 60 # cutoff energy (in Ry) Rcut 6 # cutoff radius (in a.u.) -Pseudo_dir /home/nic/wszhang/eclipse_project/delta_dft/CIF_POT/SG15_ONCV_PBE-1.0/ +#Pseudo_dir /home/nic/wszhang/eclipse_project/delta_dft/CIF_POT/SG15_ONCV_PBE-1.0/ +Pseudo_dir /gpfs/home/nic/wszhang/abacus/CIF_POT/SG15_ONCV_PBE-1.0 Pseudo Si_ONCV_PBE-1.0.upf sigma 0.01 # energy range for gauss smearing (in Ry) #-------------------------------------------------------------------------------- @@ -27,7 +29,7 @@ sigma 0.01 # energy range for gauss smearing (in Ry) #3.structure information #-------------------------------------------------------------------------------- #the Bond Length list for each STRU -BLSTRU1 1.8 2.0 +BLSTRU1 1.8 2.0 2.3 2.8 3.8 # if skip the orbital optimization for each STRU (1:skip, 0:not skip). SkipSTRU 0 # set the objective structure list to fit for orbital optimization diff --git a/tools/SIAB/example3_Si_PTG_dpsi/ORBITAL_INPUT_TZDP b/tools/SIAB/example3_Si_PTG_dpsi/ORBITAL_INPUT_TZDP new file mode 100644 index 00000000000..2b8cbab8c7b --- /dev/null +++ b/tools/SIAB/example3_Si_PTG_dpsi/ORBITAL_INPUT_TZDP @@ -0,0 +1,73 @@ +#-------------------------------------------------------------------------------- +# 1.exe_dir +#EXE_mpi mpijob +EXE_mpi /opt/hpcx/2.9.0/ompi-icc/2019.update5/bin/mpirun -np 8 + +#EXE_pw /home/nic/wszhang/eclipse_project/abacus-NewGit/ABACUS.1.0.0/bin/20190930.fix0621.ABACUS.mpi +EXE_pw /gpfs/home/nic/wszhang/abacus/wszhang@github/abacus-develop/bin/ABACUS.mpi + +EXE_orbital /home/nic/wszhang/abacus/wszhang@github/abacus-develop/tools/opt_orb_pytorch_dpsi/main.py + +# ( In this part, the direction of the two used exe is provided ) +#-------------------------------------------------------------------------------- + + +#-------------------------------------------------------------------------------- +# 2.electronic calculatation +targets 14_Si_100 # element +ref_bands 4.0 4.0 # reference bands +nbands 8.0 8.0 # num of bands for calculate +Ecut 60 # cutoff energy (in Ry) +Rcut 6 # cutoff radius (in a.u.) +Pseudo_dir /gpfs/home/nic/wszhang/abacus/CIF_POT/SG15_ONCV_PBE-1.0 +Pseudo Si_ONCV_PBE-1.0.upf +sigma 0.01 # energy range for gauss smearing (in Ry) +# ( In this part , some parameters of calculating are given ) +#-------------------------------------------------------------------------------- + + +#-------------------------------------------------------------------------------- +# 3.structure information +# the Bond Length list for each STRU +BLSTRU1 1.8 2.0 2.3 2.8 3.8 +BLSTRU2 1.9 2.1 2.6 + +# for each STRU: whether skip the orbital optimization (1:skip, 0:not skip): +SkipSTRU 1 0 + +# for each STRU: whether start the orbital optimization from previous result (ORBITAL_RESULTS.txt) of the last calculation. +# default values: the first STRU: 0, others: 1. (equal to "0 1 1 1 ... ") +RestartSTRU 0 1 + +# set the objective structure list to fit for orbital optimization STRU_List +ListSTRU dimer dimer +# (In this part, it gives us the bond length of the reference system(in angstrom) ) +#-------------------------------------------------------------------------------- + + +#-------------------------------------------------------------------------------- +# 4.orbital calculatation +maxL 2 # the max angular momentum +Level 2 3 # num of levels (level1 ~ level#) to use to generate orbitals(<=5) for each STRU +# (num) (the max ang) (num of S) (num of P) (num of D) (num of F) (num of G) +level1 1 1 1 +level2 2 1 1 1 +level3 2 1 1 1 +# ( In this part, some information of orbital is given ) +#-------------------------------------------------------------------------------- + + +#-------------------------------------------------------------------------------- +#5.Metropolis parameters for SIA methods (in most cases do not need to change) +Start_tem_S 1.0e-3 # start temperature for optimize Spillage (default 1.0e-4) +Start_tem_K 5.0e-1 # start temperature for optimize Kinetic (default 1.0e-2) +Step_S 30 # num of steps for optimize Spillage (default 20) +Step_K 20 # num of steps for optimize Kinetic (default 15) +Delta_kappa 0.02 # delta kappa (default 0.01) +# ( In this part , some parameters of Metropolis is given. In most cases , they +# do not need to be changed , only when you run into a situation , that the +# Kinnetic energy is larger than the maximum value allowed , you can enlarge +# the start temperature appropritely , or you can enlarge the delta_kappa, e.g. +# start_tem_k 1.0e-2 to 5.0e-1, delta_kappa 0.01 to 0.02. more steps can make +# the orbitals better , too) +#-------------------------------------------------------------------------------- diff --git a/tools/generate_orbital.sh b/tools/generate_orbital.sh new file mode 120000 index 00000000000..40e6684d85a --- /dev/null +++ b/tools/generate_orbital.sh @@ -0,0 +1 @@ +SIAB/Generate_Orbital_AllInOne.sh \ No newline at end of file diff --git a/tools/opt_orb_pytorch_dpsi/IO/cal_weight.py b/tools/opt_orb_pytorch_dpsi/IO/cal_weight.py new file mode 100644 index 00000000000..7580d6717d8 --- /dev/null +++ b/tools/opt_orb_pytorch_dpsi/IO/cal_weight.py @@ -0,0 +1,70 @@ +import IO.read_istate +import torch +import re +import functools +import operator + +def cal_weight(info_weight, flag_same_band, stru_file_list=None): + """ weight[ist][ib] """ + + if "bands_file" in info_weight.keys(): + if "bands_range" in info_weight.keys(): + raise IOError('"bands_file" and "bands_range" only once') + + weight = [] # weight[ist][ib] + for weight_stru, file_name in zip(info_weight["stru"], info_weight["bands_file"]): + occ = IO.read_istate.read_istate(file_name) + weight += [occ_k * weight_stru for occ_k in occ] + + elif "bands_range" in info_weight.keys(): + k_weight = read_k_weight(stru_file_list) # k_weight[ist][ik] + nbands = read_nbands(stru_file_list) # nbands[ist] + + st_weight = [] # st_weight[ist][ib] + for weight_stru, bands_range, nbands_ist in zip(info_weight["stru"], info_weight["bands_range"], nbands): + st_weight_tmp = torch.zeros((nbands_ist,)) + st_weight_tmp[:bands_range] = weight_stru + st_weight.append( st_weight_tmp ) + + weight = [] # weight[ist][ib] + for ist,_ in enumerate(k_weight): + for ik,_ in enumerate(k_weight[ist]): + weight.append(st_weight[ist] * k_weight[ist][ik]) + + else: + raise IOError('"bands_file" and "bands_range" must once') + + + if not flag_same_band: + for ist,_ in enumerate(weight): + weight[ist] = torch.tensordot(weight[ist], weight[ist], dims=0) + + + normalization = functools.reduce(operator.add, map(torch.sum, weight), 0) + weight = list(map(lambda x:x/normalization, weight)) + + return weight + + +def read_k_weight(stru_file_list): + """ weight[ist][ik] """ + weight = [] # weight[ist][ik] + for file_name in stru_file_list: + weight_k = [] # weight_k[ik] + with open(file_name,"r") as file: + data = re.compile(r"(.+)", re.S).search(file.read()).group(1).split("\n") + for line in data: + line = line.strip() + if line: + weight_k.append(float(line.split()[-1])) + weight.append(weight_k) + return weight + + +def read_nbands(stru_file_list): + """ nbands[ib] """ + nbands = [] + for file_name in stru_file_list: + with open(file_name,"r") as file: + nbands.append(int(re.compile(r"(\d+)\s+nbands").search(file.read()).group(1))) + return nbands diff --git a/tools/opt_orb_pytorch_dpsi/IO/change_info.py b/tools/opt_orb_pytorch_dpsi/IO/change_info.py new file mode 100644 index 00000000000..33608720fd3 --- /dev/null +++ b/tools/opt_orb_pytorch_dpsi/IO/change_info.py @@ -0,0 +1,78 @@ +import addict +import util +import itertools + +def change_info(info_old, weight_old): + info_stru = [None] * info_old.Nst + for ist in range(len(info_stru)): + info_stru[ist] = addict.Dict() + for ist,Na in enumerate(info_old.Na): + info_stru[ist].Na = Na + for ist,weight in enumerate(weight_old): + info_stru[ist].weight = weight + info_stru[ist].Nb = weight.shape[0] + + info_element = addict.Dict() + for it_index,it in enumerate(info_old.Nt_all): + info_element[it].index = it_index + for it,Nu in info_old.Nu.items(): + info_element[it].Nu = Nu + info_element[it].Nl = len(Nu) + for it,Rcut in info_old.Rcut.items(): + info_element[it].Rcut = Rcut + for it,dr in info_old.dr.items(): + info_element[it].dr = dr + for it,Ecut in info_old.Ecut.items(): + info_element[it].Ecut = Ecut + for it,Ne in info_old.Ne.items(): + info_element[it].Ne = Ne + + info_opt = addict.Dict() + info_opt.lr = info_old.lr + info_opt.cal_T = info_old.cal_T + info_opt.cal_smooth = info_old.cal_smooth + + return info_stru, info_element, info_opt + + """ + info_stru = + [{'Na': {'C': 2}, + 'Nb': 6, + 'weight': tensor([0.1250, 0.1250, 0.1150, 0.1150, 0.0200, 0.0000])}, + {'Na': {'C': 2}, + 'Nb': 6, + 'weight': tensor([0.1250, 0.1250, 0.0896, 0.0896, 0.0707, 0.0000])}] + + info_element = + {'C': {'Ecut': 200, + 'Ne': 19, + 'Nl': 3, + 'Nu': [2, 2, 1], + 'Rcut': 6, + 'dr': 0.01}} + + info_opt = + {'cal_T': False, + 'cal_smooth': False, + 'lr': 0.01} + """ + + +def get_info_max(info_stru, info_element): + info_max = [None] * len(info_stru) + for ist in range(len(info_stru)): + Nt = info_stru[ist].Na.keys() + info_max[ist] = addict.Dict() + info_max[ist].Nt = len(Nt) + info_max[ist].Na = max((info_stru[ist].Na[it] for it in Nt)) + info_max[ist].Nl = max([info_element[it].Nl for it in Nt]) + info_max[ist].Nm = max((util.Nm(info_element[it].Nl-1) for it in Nt)) + info_max[ist].Nu = max(itertools.chain.from_iterable([info_element[it].Nu for it in Nt])) + info_max[ist].Ne = max((info_element[it].Ne for it in Nt)) + info_max[ist].Nb = info_stru[ist].Nb + return info_max + + """ + [{'Na': 2, 'Nb': 6, 'Ne': 19, 'Nl': 3, 'Nm': 5, 'Nt': 1, 'Nu': 2}, + {'Na': 2, 'Nb': 6, 'Ne': 19, 'Nl': 3, 'Nm': 5, 'Nt': 1, 'Nu': 2}] + """ diff --git a/tools/opt_orb_pytorch_dpsi/IO/func_C.py b/tools/opt_orb_pytorch_dpsi/IO/func_C.py new file mode 100644 index 00000000000..95a7603556c --- /dev/null +++ b/tools/opt_orb_pytorch_dpsi/IO/func_C.py @@ -0,0 +1,99 @@ +from util import * +import torch +import numpy as np + +def random_C_init(info_element): + """ C[it][il][ie,iu] """ + C = dict() + for it in info_element.keys(): + C[it] = ND_list(info_element[it].Nl) + for il in range(info_element[it].Nl): + C[it][il] = torch.tensor(np.random.uniform(-1,1, (info_element[it].Ne, info_element[it].Nu[il])), dtype=torch.float64, requires_grad=True) + return C + + + +def read_C_init(file_name,info_element): + """ C[it][il][ie,iu] """ + C = random_C_init(info_element) + + with open(file_name,"r") as file: + + for line in file: + if line.strip() == "": + line=None + break + ignore_line(file,1) + + C_read_index = set() + while True: + line = file.readline().strip() + if line.startswith("Type"): + it,il,iu = file.readline().split(); + il = int(il) + iu = int(iu)-1 + C_read_index.add((it,il,iu)) + line = file.readline().split() + for ie in range(info_element[it].Ne): + if not line: line = file.readline().split() + C[it][il].data[ie,iu] = float(line.pop(0)) + elif line.startswith(""): + break; + else: + raise IOError("unknown line in read_C_init "+file_name+"\n"+line) + return C, C_read_index + + + +def copy_C(C,info_element): + C_copy = dict() + for it in info_element.keys(): + C_copy[it] = ND_list(info_element[it].Nl) + for il in range(info_element[it].Nl): + C_copy[it][il] = C[it][il].clone() + return C_copy + + + +def write_C(file_name,C,Spillage): + with open(file_name,"w") as file: + print("", file=file) + #print("\tTotal number of radial orbitals.", file=file) + nTotal = 0 + for it,C_t in C.items(): + for il,C_tl in enumerate(C_t): + for iu in range(C_tl.size()[1]): + nTotal += 1 + #nTotal = sum(info["Nu"][it]) + print("\t %s Total number of radial orbitals."%nTotal , file=file) + #print("\tTotal number of radial orbitals.", file=file) + for it,C_t in C.items(): + for il,C_tl in enumerate(C_t): + for iu in range(C_tl.size()[1]): + print("\tType\tL\tZeta-Orbital", file=file) + print(f"\t {it} \t{il}\t {iu+1}", file=file) + for ie in range(C_tl.size()[0]): + print("\t", '%18.14f'%C_tl[ie,iu].item(), file=file) + print("", file=file) + print("", file=file) + print("Left spillage = %.10e"%Spillage.item(), file=file) + print("", file=file) + + +#def init_C(info): +# """ C[it][il][ie,iu] """ +# C = ND_list(max(info.Nt)) +# for it in range(len(C)): +# C[it] = ND_list(info.Nl[it]) +# for il in range(info.Nl[it]): +# C[it][il] = torch.autograd.Variable( torch.Tensor( info.Ne, info.Nu[it][il] ), requires_grad = True ) +# +# with open("C_init.dat","r") as file: +# line = [] +# for it in range(len(C)): +# for il in range(info.Nl[it]): +# for i_n in range(info.Nu[it][il]): +# for ie in range(info.Ne[it]): +# if not line: line=file.readline().split() +# C[it][il].data[ie,i_n] = float(line.pop(0)) +# return C diff --git a/tools/opt_orb_pytorch_dpsi/IO/print_QSV.py b/tools/opt_orb_pytorch_dpsi/IO/print_QSV.py new file mode 100644 index 00000000000..1b0f88c59ef --- /dev/null +++ b/tools/opt_orb_pytorch_dpsi/IO/print_QSV.py @@ -0,0 +1,29 @@ +def print_V(V,file_name): + """ V[ist][ib] """ + with open(file_name,"w") as file: + for V_s in V: + for V_sb in V_s: + print(1-V_sb.item(),end="\t",file=file) + print(file=file) + +def print_S(S,file_name): + """ S[ist][it1,it2][il1][il2][ia1*im1*in1,ia2*im2*in2] """ + with open(file_name,"w") as file: + for ist,S_s in enumerate(S): + for (it1,it2),S_tt in S_s.items(): + for il1,S_ttl in enumerate(S_tt): + for il2,S_ttll in enumerate(S_ttl): + print(ist,it1,it2,il1,il2,file=file) + print(S_ttll.real.numpy(),file=file) + print(S_ttll.imag.numpy(),"\n",file=file) + +def print_Q(Q,file_name): + """ Q[ist][it][il][ib,ia*im*iu] """ + with open(file_name,"w") as file: + for ist,Q_s in enumerate(Q): + for it,Q_st in Q_s.items(): + for il,Q_stl in enumerate(Q_st): + print(ist,it,il,file=file) + print(Q_stl.real.numpy(),file=file) + print(Q_stl.imag.numpy(),"\n",file=file) + \ No newline at end of file diff --git a/tools/opt_orb_pytorch_dpsi/IO/print_orbital.py b/tools/opt_orb_pytorch_dpsi/IO/print_orbital.py new file mode 100644 index 00000000000..f3d0aadee39 --- /dev/null +++ b/tools/opt_orb_pytorch_dpsi/IO/print_orbital.py @@ -0,0 +1,70 @@ +periodtable = { 'H': 1, 'He': 2, 'Li': 3, 'Be': 4, 'B': 5, 'C': 6, 'N': 7, + 'O': 8, 'F': 9, 'Ne': 10, 'Na': 11, 'Mg': 12, 'Al': 13, + 'Si': 14, 'P': 15, 'S': 16, 'Cl': 17, 'Ar': 18, 'K': 19, + 'Ca': 20, 'Sc': 21, 'Ti': 22, 'V': 23, 'Cr': 24, 'Mn': 25, + 'Fe': 26, 'Co': 27, 'Ni': 28, 'Cu': 29, 'Zn': 30, 'Ga': 31, + 'Ge': 32, 'As': 33, 'Se': 34, 'Br': 35, 'Kr': 36, 'Rb': 37, + 'Sr': 38, 'Y': 39, 'Zr': 40, 'Nb': 41, 'Mo': 42, 'Tc': 43, + 'Ru': 44, 'Rh': 45, 'Pd': 46, 'Ag': 47, 'Cd': 48, 'In': 49, + 'Sn': 50, 'Sb': 51, 'Te': 52, 'I': 53, 'Xe': 54, 'Cs': 55, + 'Ba': 56, #'La': 57, 'Ce': 58, 'Pr': 59, 'Nd': 60, 'Pm': 61, + ## 'Sm': 62, 'Eu': 63, 'Gd': 64, 'Tb': 65, 'Dy': 66, 'Ho': 67, + ## 'Er': 68, 'Tm': 69, 'Yb': 70, + ## 'Lu': 71, + 'Hf': 72, 'Ta': 73, + 'W': 74, 'Re': 75, 'Os': 76, 'Ir': 77, 'Pt': 78, 'Au': 79, + 'Hg': 80, 'Tl': 81, 'Pb': 82, 'Bi': 83, + ## 'Po': 84, #'At': 85, + ## 'Rn': 86, #'Fr': 87, 'Ra': 88, 'Ac': 89, 'Th': 90, 'Pa': 91, + ## 'U': 92, 'Np': 93, 'Pu': 94, 'Am': 95, 'Cm': 96, 'Bk': 97, + ## 'Cf': 98, 'Es': 99, 'Fm': 100, 'Md': 101, 'No': 102, 'Lr': 103, + ## 'Rf': 104, 'Db': 105, 'Sg': 106, 'Bh': 107, 'Hs': 108, + ## 'Mt': 109, 'Ds': 110, 'Rg': 111, 'Cn': 112, 'Uut': 113, + ## 'Fl': 114, 'Uup': 115, 'Lv': 116, 'Uus': 117, 'Uuo': 118 + } + +def print_orbital(orb,info_element): + """ orb[it][il][iu][r] """ + for it,orb_t in orb.items(): + #with open("orb_{0}.dat".format(it),"w") as file: + with open("ORBITAL_{0}U.dat".format( periodtable[it] ),"w") as file: + print_orbital_head(file,info_element,it) + for il,orb_tl in enumerate(orb_t): + for iu,orb_tlu in enumerate(orb_tl): + print(""" Type L N""",file=file) + print(""" 0 {0} {1}""".format(il,iu),file=file) + for ir,orb_tlur in enumerate(orb_tlu): + print( '%.14e'%orb_tlur, end=" ",file=file) + if ir%4==3: print(file=file) + print(file=file) + + +def plot_orbital(orb,Rcut,dr): + for it,orb_t in orb.items(): + #with open("orb_{0}_plot.dat".format(it),"w") as file: + with open("ORBITAL_PLOTU.dat", "w") as file: + Nr = int(Rcut[it]/dr[it])+1 + for ir in range(Nr): + print( '%10.6f'%(ir*dr[it]),end=" ",file=file) + for il,orb_tl in enumerate(orb_t): + for orb_tlu in orb_tl: + print( '%18.14f'%orb_tlu[ir],end=" ",file=file) + print(file=file) + + +def print_orbital_head(file,info_element,it): + print( "---------------------------------------------------------------------------", file=file ) + print( "Element {0}".format(it), file=file ) + print( "Energy Cutoff(Ry) {0}".format(info_element[it].Ecut), file=file ) + print( "Radius Cutoff(a.u.) {0}".format(info_element[it].Rcut), file=file ) + print( "Lmax {0}".format(info_element[it].Nl-1), file=file ) + l_name = ["S","P","D"]+list(map(chr,range(ord('F'),ord('Z')+1))) + for il,iu in enumerate(info_element[it].Nu): + print( "Number of {0}orbital--> {1}".format(l_name[il],iu), file=file ) + print( "---------------------------------------------------------------------------", file=file ) + print( "SUMMARY END", file=file ) + print( file=file ) + print( "Mesh {0}".format(int(info_element[it].Rcut/info_element[it].dr)+1), file=file ) + print( "dr {0}".format(info_element[it].dr), file=file ) + + diff --git a/tools/opt_orb_pytorch_dpsi/IO/read_QSV.py b/tools/opt_orb_pytorch_dpsi/IO/read_QSV.py new file mode 100644 index 00000000000..5927f5e0f33 --- /dev/null +++ b/tools/opt_orb_pytorch_dpsi/IO/read_QSV.py @@ -0,0 +1,158 @@ +import util +import torch +import itertools +import numpy as np +import re +import copy + +def read_file_head(info,file_list): + """ QI[ist][it][il][ib*ia*im,ie] <\psi|jY> """ + """ SI[ist][it1][it2][il1][il2][ie1,ia1,im1,ia2,im2,ie2] """ + """ VI[ist][ib] <\psi|\psi> """ + info_true = copy.deepcopy(info) + info_true.Nst = len(file_list) + info_true.Nt = util.ND_list(info_true.Nst,element="list()") + info_true.Na = util.ND_list(info_true.Nst,element="dict()") + info_true.Nb = util.ND_list(info_true.Nst) + info_true.Nk = util.ND_list(info_true.Nst) + info_true.Ne = dict() + + for ist_true,file_name in enumerate(file_list): + print(file_name) + with open(file_name,"r") as file: + + util.ignore_line(file,4) + Nt_tmp = int(file.readline().split()[0]) + for it in range(Nt_tmp): + t_tmp = file.readline().split()[0] + assert t_tmp in info.Nt_all + info_true.Nt[ist_true].append( t_tmp ) + info_true.Na[ist_true][t_tmp] = int(file.readline().split()[0]) + util.ignore_line( file, info_true.Na[ist_true][t_tmp] ) + util.ignore_line(file,6) + Nl_ist = int(file.readline().split()[0])+1 + for it,Nl_C in info.Nl.items(): + print(it,Nl_ist,Nl_C) + assert Nl_ist>=Nl_C + info_true.Nl[it] = Nl_ist + info_true.Nk[ist_true] = int(file.readline().split()[0]) + info_true.Nb[ist_true] = int(file.readline().split()[0]) + util.ignore_line(file,1) + #Ne_tmp = list(map(int,file.readline().split()[:Nt_tmp])) + #for it,Ne in zip(info_true.Nt[ist_true],Ne_tmp): + # assert info_true.Ne.setdefault(it,Ne)==Ne + Ne_tmp = int(file.readline().split()[0]) + for it in info_true.Nt[ist_true]: + info_true.Ne[it] = Ne_tmp + + info_all = copy.deepcopy(info) + info_all.Nst = sum(info_true.Nk,0) + repeat_Nk = lambda x: list( itertools.chain.from_iterable( map( lambda x:itertools.repeat(*x), zip(x,info_true.Nk) ) ) ) + info_all.Nt = repeat_Nk(info_true.Nt) + info_all.Na = repeat_Nk(info_true.Na) + info_all.Nb = repeat_Nk(info_true.Nb) + info_all.Ne = info_true.Ne + + return info_all + + +def read_QSV(info_stru, info_element, file_list, V_info): + QI=[]; SI=[]; VI=[] + ist = 0 + for ist_true,file_name in enumerate(file_list): + with open(file_name,"r") as file: + Nk = int(re.compile(r"(\d+)\s+nks").search(file.read()).group(1)) + with open(file_name,"r") as file: + data = re.compile(r"(.+)", re.S).search(file.read()) + data = map(float,data.group(1).split()) + for ik in range(Nk): + print("read QI:",ist_true,ik) + qi = read_QI(info_stru[ist+ik], info_element, data) + QI.append( qi ) + with open(file_name,"r") as file: + data = re.compile(r"(.+)", re.S).search(file.read()) + data = map(float,data.group(1).split()) + for ik in range(Nk): + print("read SI:",ist_true,ik) + si = read_SI(info_stru[ist+ik], info_element, data) + SI.append( si ) + if V_info["init_from_file"]: + with open(file_name,"r") as file: + data = re.compile(r"(.+)", re.S).search(file.read()) + data = map(float,data.group(1).split()) + else: + data = () + for ik in range(Nk): + print("read VI:",ist_true,ik) + vi = read_VI(info_stru[ist+ik], V_info, ist_true, data) + VI.append( vi ) + ist += Nk + print() + return QI,SI,VI + + +def read_QI(info_stru, info_element, data): + """ QI[it][il][ib*ia*im,ie] <\psi|jY> """ + QI = dict() + for it in info_stru.Na.keys(): + QI[it] = util.ND_list(info_element[it].Nl) + for il in range(info_element[it].Nl): + QI[it][il] = torch.zeros((info_stru.Nb, info_stru.Na[it], util.Nm(il), info_element[it].Ne), dtype=torch.complex128) + for ib in range(info_stru.Nb): + for it in info_stru.Na.keys(): + for ia in range(info_stru.Na[it]): + for il in range(info_element[it].Nl): + for im in range(util.Nm(il)): + for ie in range(info_element[it].Ne): + QI[it][il][ib,ia,im,ie] = complex(next(data), next(data)) + for it in info_stru.Na.keys(): + for il in range(info_element[it].Nl): + QI[it][il] = QI[it][il].view(-1,info_element[it].Ne).conj() + return QI + + +def read_SI(info_stru, info_element, data): + """ SI[it1,it2][il1][il2][ie1,ia1,im1,ia2,im2,ie2] """ + SI = dict() + for it1,it2 in itertools.product( info_stru.Na.keys(), info_stru.Na.keys() ): + SI[it1,it2] = util.ND_list(info_element[it1].Nl, info_element[it2].Nl) + for il1,il2 in itertools.product( range(info_element[it1].Nl), range(info_element[it2].Nl) ): + SI[it1,it2][il1][il2] = torch.zeros((info_stru.Na[it1], util.Nm(il1), info_element[it1].Ne, info_stru.Na[it2], util.Nm(il2), info_element[it2].Ne), dtype=torch.complex128) + for it1 in info_stru.Na.keys(): + for ia1 in range(info_stru.Na[it1]): + for il1 in range(info_element[it1].Nl): + for im1 in range(util.Nm(il1)): + for it2 in info_stru.Na.keys(): + for ia2 in range(info_stru.Na[it2]): + for il2 in range(info_element[it2].Nl): + for im2 in range(util.Nm(il2)): + for ie1 in range(info_element[it1].Ne): + for ie2 in range(info_element[it2].Ne): + SI[it1,it2][il1][il2][ia1,im1,ie1,ia2,im2,ie2] = complex(next(data), next(data)) +# for it1,it2 in itertools.product( info.Nt[ist], info.Nt[ist] ): +# for il1,il2 in itertools.product( range(info.Nl[it1]), range(info.Nl[it2]) ): +# SI[it1,it2][il1][il2] = torch_complex.ComplexTensor( +# torch.from_numpy(SI[it1,it2][il1][il2].real), +# torch.from_numpy(SI[it1,it2][il1][il2].imag)) + return SI + + + +def read_VI(info_stru,V_info,ist,data): + if V_info["same_band"]: + """ VI[ib] """ + if V_info["init_from_file"]: + VI = np.empty(info_stru.Nb,dtype=np.float64) + for ib in range(info_stru.Nb): + VI.data[ib] = next(data) + else: + VI = np.ones(info_stru.Nb,dtype=np.float64) + else: + """ VI[ib1,ib2] """ + if V_info["init_from_file"]: + VI = np.empty((info_stru.Nb,info_stru.Nb),dtype=np.float64) + for ib1,ib2 in itertools.product( range(info_stru.Nb), range(info_stru.Nb) ): + VI[ib1,ib2] = next(data) + else: + VI = np.eye(info_stru.Nb,info_stru.Nb,dtype=np.float64) + return torch.from_numpy(VI) diff --git a/tools/opt_orb_pytorch_dpsi/IO/read_istate.py b/tools/opt_orb_pytorch_dpsi/IO/read_istate.py new file mode 100644 index 00000000000..e1e7277e47a --- /dev/null +++ b/tools/opt_orb_pytorch_dpsi/IO/read_istate.py @@ -0,0 +1,42 @@ +import re +import torch +import itertools + +# occ[ik][ib] +def read_istate(file_name): + nspin0 = get_nspin0(file_name) + if nspin0==1: occ = [[]] + elif nspin0==2: occ = [[],[]] + with open(file_name,"r") as file: + content = file.read().split("BAND") + for content_k in content[1:]: + content_k = content_k.split("\n") + k = get_k(content_k[0]) + for ispin in range(nspin0): + occ[ispin].append([]) + for line in content_k[1:]: + line = line.strip() + if line: + line = line.split() + if nspin0==1: + occ[0][-1].append(float(line[2])) + elif nspin0==2: + occ[0][-1].append(float(line[2])) + occ[1][-1].append(float(line[4])) + for ispin in range(nspin0): + occ[ispin][-1] = torch.Tensor(occ[ispin][-1]) + occ = list(itertools.chain(*occ)) + return occ + +def get_k(line): + k = re.compile(r"Kpoint\s*=\s*(\d+)").search(line).group(1) + return int(k) + +def get_nspin0(file_name): + with open(file_name,"r") as file: + file.readline() + line = file.readline() + lens = len(line.split()) + if lens == 3: return 1 + elif lens == 5: return 2 + else: raise \ No newline at end of file diff --git a/tools/opt_orb_pytorch_dpsi/IO/read_json.py b/tools/opt_orb_pytorch_dpsi/IO/read_json.py new file mode 100644 index 00000000000..0bf42eaacbc --- /dev/null +++ b/tools/opt_orb_pytorch_dpsi/IO/read_json.py @@ -0,0 +1,92 @@ +import json +from util import Info + +def read_json(file_name): + + with open(file_name,"r") as file: + input = file.read() + input = json.loads(input) + + info = Info() + for info_attr,info_value in input["info"].items(): + info.__dict__[info_attr] = info_value + info.Nl = { it:len(Nu) for it,Nu in info.Nu.items() } + + return input["file_list"], info, input["weight"], input["C_init_info"], input["V_info"] + + """ file_name + { + "file_list": + { + "origin": + [ + "~/S2/OUT.ABACUS/S2.psi.dat", + "~/SO2/OUT.ABACUS/SO2.psi.dat", + "~/SO/OUT.ABACUS/SO.psi.dat" + ], + "linear": + [ + [ + "~/S2/OUT.ABACUS/S2.dpsi.dat", + "~/SO2/OUT.ABACUS/SO2.dpsi.dat", + "~/SO/OUT.ABACUS/SO.dpsi.dat" + ], + [ + "~/S2/OUT.ABACUS/S2.ddpsi.dat", + "~/SO2/OUT.ABACUS/SO2.ddpsi.dat", + "~/SO/OUT.ABACUS/SO.ddpsi.dat" + ] + ] + }, + "info": + { + "Nt_all": ["S","O"], + "Nu": {"S":[3,3,2],"O":[3,3,2]}, + "Rcut": {"S":10,"O":10}, + "dr": {"S":0.01,"O":0.01}, + "Ecut": {"S":100,"O":100}, + "lr": 0.01, + "cal_T": true, + "cal_smooth": true + }, + "weight": + { + "stru": [2,3,1.5], + "bands_range": [7,9,7], # "bands_range" and "bands_file" only once + "bands_file": + [ + "~/S2/OUT.ABACUS/istate.info", + "~/SO2/OUT.ABACUS/istate.info", + "~/SO/OUT.ABACUS/istate.info" + ] + }, + "C_init_info": + { + "init_from_file": false, + "C_init_file": "/public/udata/linpz/try/SIA/pytorch/test/many_atoms/SIA/ORBITAL_RESULTS.txt", + "opt_C_read": false + }, + "V_info": + { + "init_from_file": true, + "same_band": false + } + } + """ + + """ info + Nt_all ["S", "O"] + Nu {"S":[3,3,2], "O":[3,3,2]} + Nb_true [7, 9, 7] + weight [2, 3, 1.5] + Rcut {"S":10, "O":10} + dr {"S":0.01, "O":0.01} + Ecut {"S":100, "O":100} + lr 0.01 + Nl {"S":2, "O":2} + Nst 3 + Nt [["S"], ["S","O"], ["S","O"]] + Na [{"S":2}, {"S":1,"O":2}, {"S":1,"O":1}] + Nb [7, 9, 7] + Ne {"S":22, "O":19} + """ \ No newline at end of file diff --git a/tools/opt_orb_pytorch_dpsi/main.py b/tools/opt_orb_pytorch_dpsi/main.py new file mode 100755 index 00000000000..4399451d932 --- /dev/null +++ b/tools/opt_orb_pytorch_dpsi/main.py @@ -0,0 +1,160 @@ +#!/usr/bin/env python3 +# -*- coding: utf-8 -*- +import IO.read_QSV +import IO.print_QSV +import IO.func_C +import IO.read_json +import IO.print_orbital +import opt_orbital +import orbital +import torch +import numpy as np +import time +import torch_optimizer +import IO.cal_weight +import util +import IO.change_info +import pprint + +def main(): + seed = int(1000*time.time())%(2**32) + np.random.seed(seed) + print("seed:",seed) + time_start = time.time() + + file_list, info_true, weight_info, C_init_info, V_info = IO.read_json.read_json("INPUT") + + weight = IO.cal_weight.cal_weight(weight_info, V_info["same_band"], file_list["origin"]) + + info_kst = IO.read_QSV.read_file_head(info_true,file_list["origin"]) + + info_stru, info_element, info_opt = IO.change_info.change_info(info_kst,weight) + info_max = IO.change_info.get_info_max(info_stru, info_element) + + print("info_kst:", info_kst, sep="\n", end="\n"*2, flush=True) + print("info_stru:", pprint.pformat(info_stru), sep="\n", end="\n"*2, flush=True) + print("info_element:", pprint.pformat(info_element,width=40), sep="\n", end="\n"*2, flush=True) + print("info_opt:", pprint.pformat(info_opt,width=40), sep="\n", end="\n"*2, flush=True) + print("info_max:", pprint.pformat(info_max), sep="\n", end="\n"*2, flush=True) + + QI,SI,VI_origin = IO.read_QSV.read_QSV(info_stru, info_element, file_list["origin"], V_info) + if "linear" in file_list.keys(): + QI_linear, SI_linear, VI_linear = list(zip(*( IO.read_QSV.read_QSV(info_stru, info_element, file, V_info) for file in file_list["linear"] ))) + + if C_init_info["init_from_file"]: + C, C_read_index = IO.func_C.read_C_init( C_init_info["C_init_file"], info_element ) + else: + C = IO.func_C.random_C_init(info_element) + E = orbital.set_E(info_element) + orbital.normalize( + orbital.generate_orbital(info_element,C,E), + {it:info_element[it].dr for it in info_element}, + C, flag_norm_C=True) + + opt_orb = opt_orbital.Opt_Orbital() + + #opt = torch.optim.Adam(sum( ([c.real,c.imag] for c in sum(C,[])), []), lr=info_opt.lr, eps=1e-8) + #opt = torch.optim.Adam( sum(C.values(),[]), lr=info_opt.lr, eps=1e-20, weight_decay=info_opt.weight_decay) + #opt = radam.RAdam( sum(C.values(),[]), lr=info_opt.lr, eps=1e-20 ) + opt = torch_optimizer.SWATS( sum(C.values(),[]), lr=info_opt.lr, eps=1e-20 ) + + + with open("Spillage.dat","w") as S_file: + + print( "\nSee \"Spillage.dat\" for detail status: " , flush=True ) + if info_opt.cal_T: + print( '%5s'%"istep", "%20s"%"Spillage", "%20s"%"T.item()", "%20s"%"Loss", flush=True ) + else: + print( '%5s'%"istep", "%20s"%"Spillage", flush=True ) + + loss_old = np.inf + for istep in range(200): + + Spillage = 0 + for ist in range(len(info_stru)): + + Q = opt_orb.change_index_Q(opt_orb.cal_Q(QI[ist],C,info_stru[ist],info_element),info_stru[ist]) + S = opt_orb.change_index_S(opt_orb.cal_S(SI[ist],C,info_stru[ist],info_element),info_stru[ist],info_element) + coef = opt_orb.cal_coef(Q,S) + V = opt_orb.cal_V(coef,Q) + V_origin = opt_orb.cal_V_origin(V,V_info) + + if "linear" in file_list.keys(): + V_linear = [None] * len(file_list["linear"]) + for i in range(len(file_list["linear"])): + Q_linear = opt_orb.change_index_Q(opt_orb.cal_Q(QI_linear[i][ist],C,info_stru[ist],info_element),info_stru[ist]) + S_linear = opt_orb.change_index_S(opt_orb.cal_S(SI_linear[i][ist],C,info_stru[ist],info_element),info_stru[ist],info_element) + V_linear[i] = opt_orb.cal_V_linear(coef,Q_linear,S_linear,V,V_info) + + def cal_Spillage(V_delta): + Spillage = (V_delta * weight[ist]).sum() + return Spillage + + def cal_delta(VI, V): + return ((VI[ist]-V)/util.update0(VI[ist])).abs() # abs or **2? + + Spillage += 2*cal_Spillage(cal_delta(VI_origin,V_origin)) + if "linear" in file_list.keys(): + for i in range(len(file_list["linear"])): + Spillage += cal_Spillage(cal_delta(VI_linear[i],V_linear[i])) + + if info_opt.cal_T: + T = opt_orb.cal_T(C,E) + if not "TSrate" in vars(): TSrate = torch.abs(0.002*Spillage/T).data[0] + Loss = Spillage + TSrate*T + else: + Loss = Spillage + + if info_opt.cal_T: + print_content = [istep, Spillage.item(), T.item(), Loss.item()] + else: + print_content = [istep, Spillage.item()] + print(*print_content, sep="\t", file=S_file, flush=True) + if not istep%100: + print(*print_content, sep="\t", flush=True) + + if Loss.item() < loss_old: + loss_old = Loss.item() + C_old = IO.func_C.copy_C(C,info_element) + flag_finish = 0 + else: + flag_finish += 1 + if flag_finish > 50: + break + + opt.zero_grad() + Loss.backward() + if C_init_info["init_from_file"] and not C_init_info["opt_C_read"]: + for it,il,iu in C_read_index: + C[it][il].grad[:,iu] = 0 + opt.step() + #orbital.normalize( + # orbital.generate_orbital(info_element,C,E), + # {it:info_element[it].dr for it in info_element}, + # C, flag_norm_C=True) + + orb = orbital.generate_orbital(info_element,C_old,E) + if info_opt.cal_smooth: + orbital.smooth_orbital( + orb, + {it:info_element[it].Rcut for it in info_element}, {it:info_element[it].dr for it in info_element}, + 0.1) + orbital.orth( + orb, + {it:info_element[it].dr for it in info_element}) + IO.print_orbital.print_orbital(orb,info_element) + IO.print_orbital.plot_orbital( + orb, + {it:info_element[it].Rcut for it in info_element}, + {it:info_element[it].dr for it in info_element}) + + IO.func_C.write_C("ORBITAL_RESULTS.txt",C_old,Spillage) + + print("Time (PyTorch): %s\n"%(time.time()-time_start), flush=True ) + + +if __name__=="__main__": + import sys + np.set_printoptions(threshold=sys.maxsize, linewidth=10000) + print( sys.version, flush=True ) + main() diff --git a/tools/opt_orb_pytorch_dpsi/opt_orbital.py b/tools/opt_orb_pytorch_dpsi/opt_orbital.py new file mode 100644 index 00000000000..a27e2c8f44b --- /dev/null +++ b/tools/opt_orb_pytorch_dpsi/opt_orbital.py @@ -0,0 +1,178 @@ +from util import ND_list +import util +import functools +import itertools +import torch + +class Opt_Orbital: + + def cal_Q(self,QI,C,info_stru,info_element): + """ + <\psi|\phi> = <\psi|jY> * + Q[it][il][ib,ia*im*iu] + = sum_{q} QI[it][il][ib*ia*im,ie] * C[it][il][ie,iu] + """ + Q = dict() + for it in info_stru.Na.keys(): + Q[it] = ND_list(info_element[it].Nl) + + for it in info_stru.Na.keys(): + for il in range(info_element[it].Nl): + Q[it][il] = torch.mm( QI[it][il], C[it][il].to(torch.complex128) ).view(info_stru.Nb,-1) + return Q + + + + def cal_S(self,SI,C,info_stru,info_element): + """ + <\phi|\phi> = <\phi|jY> * * + S[it1,it2][il1][il2][ia1*im1*iu1,ia2*im2*iu2] + = sum_{ie1 ie2} C^*[it1][il1][ie1,iu1] * SI[it1,it2][il1][il2][ia1,im1,ie1,ia2,im2,ie2] * C[it2][[il2][ie2,iu2] + """ + S = dict() + for it1,it2 in itertools.product( info_stru.Na.keys(), info_stru.Na.keys() ): + S[it1,it2] = ND_list(info_element[it1].Nl, info_element[it2].Nl) + + for it1,it2 in itertools.product( info_stru.Na.keys(), info_stru.Na.keys() ): + for il1,il2 in itertools.product( range(info_element[it1].Nl), range(info_element[it2].Nl) ): + # SI_C[ia1*im1*ie1*ia2*im2,iu2] + SI_C = torch.mm( + SI[it1,it2][il1][il2].view(-1,info_element[it2].Ne), + C[it2][il2].to(torch.complex128) ) + # SI_C[ia1*im1,ie1,ia2*im2*iu2] + SI_C = SI_C.view( info_stru.Na[it1]*util.Nm(il1), info_element[it1].Ne, -1 ) + # Ct[iu1,ie1] + Ct = C[it1][il1].t().to(torch.complex128) + C_mm = functools.partial(torch.mm,Ct) + # C_SI_C[ia1*im1][iu1,ia2*im2*iu2] + C_SI_C = list(map( C_mm, SI_C )) + # C_SI_C[ia1*im1*iu1,ia2*im2*iu2] + C_SI_C = torch.cat( C_SI_C, dim=0 ) +#??? C_SI_C = C_SI_C.view(info_stru.Na[it1]*util.Nm(il1)*info_element[it1].Nu[il1],-1) + S[it1,it2][il1][il2] = C_SI_C + return S + + + + def change_index_S(self,S,info_stru,info_element): # S[it1,it2][il1][il2][ia1*im1*iu1,ia2*im2*iu2] + """ + <\phi|\phi> + S_cat[it1*il1*iat*im1*iu1,iat2*il2*ia2*im2*iu2] + """ + # S_[it1][il1*ia1*im1*iu1,it2*il2*ia2*im2*iu2] + S_ = dict() + for it1 in info_stru.Na.keys(): + # S_t[it2][il1*ia1*im1*iu1,il2*ia2*im2*iu2] + S_t = dict() + for it2 in info_stru.Na.keys(): + # S_tt[il1][ia1*im1*iu1,il2*ia2*im2*iu2] + S_tt = ND_list(info_element[it1].Nl) + for il1 in range(info_element[it1].Nl): + S_tt[il1] = torch.cat( S[it1,it2][il1], dim=1 ) + S_t[it2] = torch.cat( S_tt, dim=0 ) + S_[it1] = torch.cat( list(S_t.values()), dim=1 ) + # S_cat[it1*il1*ia1*im1*iu1,it2*il2*ia2*im2*iu2] + S_cat = torch.cat( list(S_.values()), dim=0 ) + return S_cat + + + + def change_index_Q(self,Q,info_stru): # Q[it][il][ib,ia*im*iu] + """ + <\psi|\phi> + Q_cat[ib,it*il*ia*im*iu] + """ + # Q_b[ib][0,it*il*ia*im*iu] + Q_b = ND_list(info_stru.Nb) + for ib in range(info_stru.Nb): + # Q_[it][il*ia*im*iu] + Q_ = dict() + for it in info_stru.Na.keys(): + # Q_ts[il][ia*im*iu] + Q_ts = [ Q_tl[ib] for Q_tl in Q[it] ] + Q_[it] = torch.cat(Q_ts) + Q_b[ib] = torch.cat(list(Q_.values())).view(1,-1) + # Q_cat[ib,it*il*ia*im*iu] + Q_cat = torch.cat( Q_b, dim=0 ) + return Q_cat + + + + def cal_coef(self,Q,S): + # Q[ib,it*il*ia*im*iu] + # S[it1*il1*ia1*im1*iu1,it2*il2*ia2*im2*iu2] + """ + <\psi|\phi> * <\phi|\phi>^{-1} + coef[ib,it*il*ia*im*iu] + = Q[ib,it1*il1*ia1*im1*iu1] * S{[it1*il1*ia1*im1*iu1,it2*il2*ia2*im2*iu2]}^{-1} + """ + S_I = torch.inverse(S) + coef = torch.mm(Q, S_I) + return coef + + + + def cal_V(self,coef,Q): + # coef[ib,it*il*ia*im*iu] + # Q[ib,it*il*ia*im*iu] + """ + <\psi|\psi> = <\psi|\phi> * <\phi|\phi>^{-1} * <\phi|psi> + V[ib1,ib2] + = sum_{it1,ia1,il1,im1,iu1} sum_{it2,ia2,il2,im2,iu2} + Q[ib1,it1*il1*ia1*im1*iu1] * S{[it1*il1*ia1*im1*iu1,it2*il2*ia2*im2*iu2]}^{-1} * Q[ib2,it2*il2*ia2*im2*iu2] + """ + V = torch.mm( coef, Q.t().conj() ).real + return V + + + def cal_V_origin(self,V,V_info): + # V[ib1,ib2] + """ + <\psi|\psi> = <\psi|\phi> * <\phi|\phi>^{-1} * <\phi|psi> + V_origin[ib] + V_origin[ib1,ib2] + """ + if V_info["same_band"]: V_origin = V.diag().sqrt() + else: V_origin = V.sqrt() + return V_origin + + + def cal_V_linear(self,coef,Q_linear,S_linear,V,V_info): + # coef[ib,it*il*ia*im*iu] + # Q_linear[ib,it*il*ia*im*iu] + # S_linear[it1*il1*ia1*im1*iu1,it2*il2*ia2*im2*iu2] + # V[ib1,ib2] + """ + V_linear[ib] + V_linear[ib1,ib2] + """ + V_linear_1 = coef.mm(S_linear).mm(coef.t().conj()).real + V_linear_2 = Q_linear.mm(coef.t().conj()).real + V_linear_3 = coef.mm(Q_linear.t().conj()).real + if V_info["same_band"]: + V_linear_1 = V_linear_1.diag() + V_linear_2 = V_linear_2.diag() + V_linear_3 = V_linear_3.diag() + if V_info["same_band"]: Z = V.diag().sqrt() + else: Z = V.sqrt() + Z = util.update0(Z) + V_linear = (-V_linear_1/Z + V_linear_2 + V_linear_3) / Z + return V_linear + + + def cal_T(self,C,E): + """ T = 0.5* sum_{it,il,iu} sum_{ie} ( E[it][il,ie] * C[it][il][ie,iu] )**2 """ + T = torch.zeros(1) + num = 0 + for it,C_t in C.items(): + for il,C_tl in enumerate(C_t): + for iu in range(C_tl.size()[1]): + T_tlu = torch.zeros(1) + Z_tlu = 0 + for ie in range(C_tl.size()[0]): + T_tlu = T_tlu + ( E[it][il,ie] * C_tl[ie,iu] )**2 + Z_tlu = Z_tlu + E[it][il,ie].item()**2 + T = T + T_tlu/Z_tlu + num += C_tl.size()[1] + T = 0.5 * T / num + return T \ No newline at end of file diff --git a/tools/opt_orb_pytorch_dpsi/orbital.py b/tools/opt_orb_pytorch_dpsi/orbital.py new file mode 100644 index 00000000000..04ad457b047 --- /dev/null +++ b/tools/opt_orb_pytorch_dpsi/orbital.py @@ -0,0 +1,80 @@ +from util import ND_list +import numpy as np +from scipy.special import spherical_jn +from scipy.integrate import simps +from scipy.optimize import fsolve +import functools +import torch + +def generate_orbital(info_element,C,E): + """ C[it][il][ie,iu] """ + """ orb[it][il][iu][r] = \suml_{ie} C[it][il][ie,iu] * jn(il,ie*r) """ + orb = dict() + for it in info_element: + Nr = int(info_element[it].Rcut/info_element[it].dr)+1 + orb[it] = ND_list(info_element[it].Nl) + for il in range(info_element[it].Nl): + orb[it][il] = ND_list(info_element[it].Nu[il]) + for iu in range(info_element[it].Nu[il]): + orb[it][il][iu] = np.zeros(Nr) + for ir in range(Nr): + r = ir * info_element[it].dr + for ie in range(info_element[it].Ne): + orb[it][il][iu][ir] += C[it][il][ie,iu].item() * spherical_jn(il,E[it][il,ie].item()*r) + return orb + + +def smooth_orbital(orb,Rcut,dr,sigma): + for it,orb_t in orb.items(): + for orb_tl in orb_t: + for orb_tlu in orb_tl: + for ir in range(orb_tlu.shape[0]): + assert orb_tlu.shape[0] == int(Rcut[it]/dr[it])+1 + r = ir * dr[it] + orb_tlu[ir] *= 1-np.exp( -(r-Rcut[it])**2/(2*sigma**2) ) + + + +def inner_product( orb1, orb2, dr ): + assert orb1.shape == orb2.shape + r = np.array(range(orb1.shape[0]))*dr + return simps( orb1 * orb2 * r * r, dx=dr ) + +def normalize(orb,dr,C=None,flag_norm_orb=False,flag_norm_C=False): + """ C[it][il][ie,iu] """ + """ orb[it][il][iu][r] = \suml_{ie} C[it][il][ie,iu] * jn(il,ie*r) """ + for it,orb_t in orb.items(): + for il,orb_tl in enumerate(orb_t): + for iu,orb_tlu in enumerate(orb_tl): + norm = np.sqrt(inner_product(orb_tlu,orb_tlu,dr[it])) + if flag_norm_orb: orb_tlu[:] = orb_tlu / norm + if flag_norm_C: C[it][il].data[:,iu] = C[it][il].data[:,iu] / norm + +def orth(orb,dr): + """ |n'> = 1/Z ( |n> - \sum_{i=0}^{n-1} |i> ) """ + """ orb[it][il][iu,r] """ + for it,orb_t in orb.items(): + for il,orb_tl in enumerate(orb_t): + for iu1,orb_tlu1 in enumerate(orb_tl): + for iu2 in range(iu1): + orb_tlu1[:] -= orb_tl[iu2] * inner_product(orb_tlu1,orb_tl[iu2],dr[it]) + orb_tlu1[:] = orb_tlu1 / np.sqrt(inner_product(orb_tlu1,orb_tlu1,dr[it])) + +def find_eigenvalue(Nl,Ne): + """ E[il,ie] """ + E = np.zeros((Nl,Ne+Nl+1)) + for ie in range(1,Ne+Nl+1): + E[0,ie] = ie*np.pi + for il in range(1,Nl): + jl = functools.partial(spherical_jn,il) + for ie in range(1,Ne+Nl+1-il): + E[il,ie] = fsolve( jl, (E[il-1,ie]+E[il-1,ie+1])/2 ) + return E[:,1:Ne+1] + +def set_E(info_element): + """ E[it][il,ie] """ + eigenvalue = { it:find_eigenvalue(info_element[it].Nl,info_element[it].Ne) for it in info_element } + E = dict() + for it in info_element: + E[it] = torch.from_numpy(( eigenvalue[it]/info_element[it].Rcut ).astype("float64")) + return E \ No newline at end of file diff --git a/tools/opt_orb_pytorch_dpsi/torch_complex_bak.py b/tools/opt_orb_pytorch_dpsi/torch_complex_bak.py new file mode 100644 index 00000000000..f08be745a3a --- /dev/null +++ b/tools/opt_orb_pytorch_dpsi/torch_complex_bak.py @@ -0,0 +1,84 @@ +import torch + +class ComplexTensor: + def __init__(self,real,imag): + self.real = real + self.imag = imag + + def view(self,*args,**kwargs): + return ComplexTensor( self.real.view(*args,**kwargs), self.imag.view(*args,**kwargs) ) + def t(self,*args,**kwargs): + return ComplexTensor( self.real.t(*args,**kwargs), self.imag.t(*args,**kwargs) ) +# def transpose(self,*args,**kwargs): +# return ComplexTensor( self.real.transpose(*args,**kwargs), self.imag.transpose(*args,**kwargs) ) + def __getitem__(self,*args,**kwargs): + return ComplexTensor( self.real.__getitem__(*args,**kwargs), self.imag.__getitem__(*args,**kwargs) ) + def __str__(self): + return "<{0};{1}>".format(self.real, self.imag) + __repr__=__str__ +# def size(self,*args,**kwargs): +# return ComplexTensor( self.real.size(*args,**kwargs), self.imag.size(*args,**kwargs) ) + + def conj(self): + return ComplexTensor( self.real, -self.imag ) + + def mm( self,x2, *args,**kwargs ): + return mm( self,x2, *args,**kwargs ) + + +def dot( x1,x2, *args,**kwargs ): + if isinstance(x1,ComplexTensor): + if isinstance(x2,ComplexTensor): + return ComplexTensor( torch.dot( x1.real,x2.real, *args,**kwargs ) - torch.dot( x1.imag,x2.imag, *args,**kwargs ), torch.dot( x1.real,x2.imag, *args,**kwargs ) + torch.dot( x1.imag,x2.real, *args,**kwargs ) ) + else: + return ComplexTensor( torch.dot( x1.real,x2, *args,**kwargs ), torch.dot( x1.imag,x2, *args,**kwargs ) ) + else: + if isinstance(x2,ComplexTensor): + return ComplexTensor( torch.dot( x1,x2.real, *args,**kwargs ), torch.dot( x1,x2.imag, *args,**kwargs ) ) + else: + return torch.dot( x1,x2, *args,**kwargs ) +def mv( x1,x2, *args,**kwargs ): + if isinstance(x1,ComplexTensor): + if isinstance(x2,ComplexTensor): + return ComplexTensor( torch.mv( x1.real,x2.real, *args,**kwargs ) - torch.mv( x1.imag,x2.imag, *args,**kwargs ), torch.mv( x1.real,x2.imag, *args,**kwargs ) + torch.mv( x1.imag,x2.real, *args,**kwargs ) ) + else: + return ComplexTensor( torch.mv( x1.real,x2, *args,**kwargs ), torch.mv( x1.imag,x2, *args,**kwargs ) ) + else: + if isinstance(x2,ComplexTensor): + return ComplexTensor( torch.mv( x1,x2.real, *args,**kwargs ), torch.mv( x1,x2.imag, *args,**kwargs ) ) + else: + return torch.mv( x1,x2, *args,**kwargs ) +def mm( x1,x2, *args,**kwargs ): + if isinstance(x1,ComplexTensor): + if isinstance(x2,ComplexTensor): + return ComplexTensor( torch.mm( x1.real,x2.real, *args,**kwargs ) - torch.mm( x1.imag,x2.imag, *args,**kwargs ), torch.mm( x1.real,x2.imag, *args,**kwargs ) + torch.mm( x1.imag,x2.real, *args,**kwargs ) ) + else: + return ComplexTensor( torch.mm( x1.real,x2, *args,**kwargs ), torch.mm( x1.imag,x2, *args,**kwargs ) ) + else: + if isinstance(x2,ComplexTensor): + return ComplexTensor( torch.mm( x1,x2.real, *args,**kwargs ), torch.mm( x1,x2.imag, *args,**kwargs ) ) + else: + return torch.mm( x1,x2, *args,**kwargs ) + + +def cat( xs, *args,**kwargs ): + if isinstance(xs[0],ComplexTensor): + xs_real = []; xs_imag = [] + for x in xs: + xs_real.append(x.real) + xs_imag.append(x.imag) + return ComplexTensor( torch.cat(xs_real,*args,**kwargs), torch.cat(xs_imag,*args,**kwargs) ) + else: + return torch.cat(xs,*args,**kwargs) + + + +def inverse(M): + if isinstance(M,ComplexTensor): + A=M.real + B=M.imag + tmp_AB = torch.mm(A.inverse(),B) # A^{-1} B + tmp_X = (A+torch.mm(B,tmp_AB)).inverse() # ( A + B A^{-1} B )^{-1} + return ComplexTensor( tmp_X, -torch.mm(tmp_AB,tmp_X) ) + else: + return M.inverse() \ No newline at end of file diff --git a/tools/opt_orb_pytorch_dpsi/util.py b/tools/opt_orb_pytorch_dpsi/util.py new file mode 100644 index 00000000000..9b64a8e412c --- /dev/null +++ b/tools/opt_orb_pytorch_dpsi/util.py @@ -0,0 +1,42 @@ +def ND_list(*sizes,element=None): + size_1,*size_other = sizes + l = [element] * size_1 + if size_other: + for i in range(len(l)): + l[i] = ND_list(*size_other,element=element) + else: + if element in ["dict()","list()"]: + for i in range(size_1): + l[i] = eval(element) + return l + + +def ignore_line(file,N): + for _ in range(N): + file.readline() + + +class Info: + def Nm(self,il): return 2*il+1 + def __str__(self): + return "\n".join([name+"\t"+str(value) for name,value in self.__dict__.items()]) + __repr__=__str__ + +def change_to_cuda(s): + if isinstance(s,list): + return [change_to_cuda(x) for x in s] + elif isinstance(s,dict): + return {i:change_to_cuda(x) for i,x in s.items()} + elif isinstance(s,torch.Tensor): + return s.cuda() + elif isinstance(s,torch_complex.ComplexTensor): + return torch_complex.ComplexTensor( change_to_cuda(s.real), change_to_cuda(s.imag) ) + else: + print(s) + raise TypeError("change_to_cuda") + +def update0(t): + return t.masked_fill(mask=(t==0), value=1E-10) + +def Nm(il): + return 2*il+1 \ No newline at end of file