/
input_cp2k_dft.F
9442 lines (8187 loc) · 529 KB
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input_cp2k_dft.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2019 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief function that build the dft section of the input
!> \par History
!> 10.2005 moved out of input_cp2k [fawzi]
!> \author fawzi
! **************************************************************************************************
MODULE input_cp2k_dft
USE bibliography, ONLY: &
Andermatt2016, Andreussi2012, Avezac2005, BaniHashemian2016, Becke1988b, Bengtsson1999, &
Blochl1995, Brelaz1979, Dewar1977, Dewar1985, Dudarev1997, Dudarev1998, Ehrhardt1985, &
Fattebert2002, Golze2017a, Golze2017b, Guidon2010, Heinzmann1976, Holmberg2017, &
Holmberg2018, Hunt2003, Iannuzzi2005, Iannuzzi2006, Iannuzzi2007, Kolafa2004, Krack2000, &
Krack2002, Kunert2003, Lippert1997, Lippert1999, Lu2004, Perdew1981, Repasky2002, &
Rocha2006, Schenter2008, Schiffmann2015, Stewart1982, Stewart1989, Stewart2007, Thiel1992, &
Tozer1996, VanVoorhis2015, VandeVondele2003, VandeVondele2005a, VandeVondele2005b, &
VandeVondele2006, Weber2008, Zhao1994
USE cp_output_handling, ONLY: add_last_numeric,&
cp_print_key_section_create,&
debug_print_level,&
high_print_level,&
low_print_level,&
medium_print_level,&
silent_print_level
USE cp_spline_utils, ONLY: pw_interp,&
spline3_nopbc_interp,&
spline3_pbc_interp
USE cp_units, ONLY: cp_unit_to_cp2k
USE cp_eri_mme_interface, ONLY: create_eri_mme_section
USE input_constants, ONLY: &
atomic_guess, becke_cutoff_element, becke_cutoff_global, broyden_type_1, &
broyden_type_1_explicit, broyden_type_1_explicit_ls, broyden_type_1_ls, broyden_type_2, &
broyden_type_2_explicit, broyden_type_2_explicit_ls, broyden_type_2_ls, casci_canonical, &
cdft_alpha_constraint, cdft_beta_constraint, cdft_charge_constraint, &
cdft_magnetization_constraint, cholesky_dbcsr, cholesky_inverse, cholesky_off, &
cholesky_reduce, cholesky_restore, core_guess, diag_block_davidson, diag_block_krylov, &
diag_filter_matrix, diag_ot, diag_standard, dmft_model, do_admm_aux_exch_func_bee, &
do_admm_aux_exch_func_default, do_admm_aux_exch_func_none, do_admm_aux_exch_func_opt, &
do_admm_aux_exch_func_pbex, do_admm_basis_projection, do_admm_blocked_projection, &
do_admm_blocking_purify_full, do_admm_charge_constrained_projection, &
do_admm_exch_scaling_merlot, do_admm_exch_scaling_none, do_admm_purify_cauchy, &
do_admm_purify_cauchy_subspace, do_admm_purify_mcweeny, do_admm_purify_mo_diag, &
do_admm_purify_mo_no_diag, do_admm_purify_none, do_admm_purify_none_dm, do_arnoldi, &
do_bch, do_cn, do_ddapc_constraint, do_ddapc_restraint, do_em, do_etrs, do_full_density, &
do_gapw_gcs, do_gapw_gct, do_gapw_log, do_loc_both, do_loc_crazy, do_loc_direct, &
do_loc_homo, do_loc_jacobi, do_loc_l1_norm_sd, do_loc_lumo, do_loc_max, do_loc_min, &
do_loc_none, do_loc_scdm, do_lri_inv, do_lri_inv_auto, do_lri_opt_all, do_lri_opt_coeff, &
do_lri_opt_exps, do_lri_pseudoinv_diag, do_lri_pseudoinv_svd, do_method_am1, &
do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, &
do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, do_method_pm3, &
do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, do_method_rm1, &
do_method_xtb, do_pade, do_ppl_analytic, do_ppl_grid, do_pwgrid_ns_fullspace, &
do_pwgrid_ns_halfspace, do_pwgrid_spherical, do_s2_constraint, do_s2_restraint, &
do_se_is_kdso, do_se_is_kdso_d, do_se_is_slater, do_se_lr_ewald, do_se_lr_ewald_gks, &
do_se_lr_ewald_r3, do_se_lr_none, do_spin_density, do_taylor, ehrenfest, embed_diff, &
embed_fa, embed_grid_angstrom, embed_grid_bohr, embed_level_shift, embed_none, &
embed_quasi_newton, embed_resp, embed_steep_desc, eri_method_full_gpw, eri_method_gpw_ht, &
eri_operator_coulomb, eri_operator_erf, eri_operator_erfc, eri_operator_gaussian, &
eri_operator_yukawa, gaussian, general_roks, hf_model, high_spin_roks, history_guess, &
jacobian_fd1, jacobian_fd1_backward, jacobian_fd1_central, jacobian_fd2, &
jacobian_fd2_backward, kg_cholesky, kg_color_dsatur, kg_color_greedy, &
kg_ec_diagonalization, kg_ec_functional_harris, kg_tnadd_atomic, kg_tnadd_embed, &
kg_tnadd_embed_ri, kg_tnadd_none, ls_2pnt, ls_3pnt, ls_gold, ls_none, mao_basis_ext, &
mao_basis_orb, mao_basis_prim, mao_projection, mopac_guess, no_excitations, no_guess, &
numerical, oe_gllb, oe_lb, oe_none, oe_saop, oe_sic, op_loc_berry, op_loc_boys, &
op_loc_pipek, orb_dx2, orb_dxy, orb_dy2, orb_dyz, orb_dz2, orb_dzx, orb_px, orb_py, &
orb_pz, orb_s, ot_algo_irac, ot_algo_taylor_or_diag, ot_chol_irac, ot_lwdn_irac, &
ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, ot_poly_irac, ot_precond_full_all, &
ot_precond_full_kinetic, ot_precond_full_single, ot_precond_full_single_inverse, &
ot_precond_none, ot_precond_s_inverse, ot_precond_solver_default, &
ot_precond_solver_direct, ot_precond_solver_inv_chol, ot_precond_solver_update, &
outer_scf_basis_center_opt, outer_scf_becke_constraint, outer_scf_cdft_constraint, &
outer_scf_ddapc_constraint, outer_scf_hirshfeld_constraint, outer_scf_none, &
outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, outer_scf_optimizer_diis, &
outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, outer_scf_optimizer_none, &
outer_scf_optimizer_sd, outer_scf_optimizer_secant, outer_scf_s2_constraint, &
plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges, radius_covalent, radius_default, &
radius_single, radius_user, radius_vdw, random_guess, real_time_propagation, &
ref_charge_atomic, ref_charge_mulliken, rel_dkh, rel_none, rel_pot_erfc, rel_pot_full, &
rel_sczora_mp, rel_trans_atom, rel_trans_full, rel_trans_molecule, rel_zora, &
rel_zora_full, rel_zora_mp, restart_guess, rsdft_model, sccs_andreussi, &
sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, sccs_derivative_fft, &
sccs_fattebert_gygi, shape_function_density, shape_function_gaussian, sic_ad, sic_eo, &
sic_list_all, sic_list_unpaired, sic_mauri_spz, sic_mauri_us, sic_none, slater, &
smear_energy_window, smear_fermi_dirac, smear_list, sparse_guess, tddfpt_davidson, &
tddfpt_excitations, tddfpt_lanczos, tddfpt_singlet, tddfpt_triplet, use_coulomb, use_diff, &
use_no, use_restart_wfn, use_rt_restart, use_scf_wfn, wannier_projection, &
weight_type_mass, weight_type_unit, wfi_aspc_nr, wfi_frozen_method_nr, &
wfi_linear_p_method_nr, wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, &
wfi_ps_method_nr, wfi_use_guess_method_nr, wfi_use_prev_p_method_nr, &
wfi_use_prev_rho_r_method_nr, wfi_use_prev_wf_method_nr, xas_1s_type, xas_2p_type, &
xas_2s_type, xas_3d_type, xas_3p_type, xas_3s_type, xas_4d_type, xas_4f_type, xas_4p_type, &
xas_4s_type, xas_dip_len, xas_dip_vel, xas_dscf, xas_none, xas_tp_fh, xas_tp_flex, &
xas_tp_hh, xas_tp_xfh, xas_tp_xhh, xes_tp_val, xas_not_excited, xas_tdp_by_kind, &
xas_tdp_by_index, tddfpt_spin_cons, tddfpt_spin_flip, do_potential_coulomb, &
do_potential_truncated, do_potential_short, xas_tdp_diag_std, xas_tdp_diag_syevr
USE input_cp2k_almo, ONLY: create_almo_scf_section
USE input_cp2k_distribution, ONLY: create_distribution_section
USE input_cp2k_field, ONLY: create_efield_section,&
create_per_efield_section
USE input_cp2k_kpoints, ONLY: create_kpoints_section
USE input_cp2k_ls, ONLY: create_ls_scf_section
USE input_cp2k_mm, ONLY: create_dipoles_section,&
create_neighbor_lists_section
USE input_cp2k_motion_print, ONLY: add_format_keyword
USE input_cp2k_poisson, ONLY: create_poisson_section
USE input_cp2k_rsgrid, ONLY: create_rsgrid_section
USE input_cp2k_tb, ONLY: create_dftb_control_section,&
create_xtb_control_section
USE input_cp2k_transport, ONLY: create_transport_section
USE input_cp2k_xc, ONLY: create_xc_section, &
create_libxc_section
USE input_keyword_types, ONLY: keyword_create,&
keyword_release,&
keyword_type
USE input_section_types, ONLY: section_add_keyword,&
section_add_subsection,&
section_create,&
section_release,&
section_type
USE input_val_types, ONLY: char_t,&
integer_t,&
lchar_t,&
logical_t,&
real_t
USE kinds, ONLY: dp
USE pw_grids, ONLY: do_pw_grid_blocked_false,&
do_pw_grid_blocked_free,&
do_pw_grid_blocked_true
USE pw_spline_utils, ONLY: no_precond,&
precond_spl3_1,&
precond_spl3_2,&
precond_spl3_3,&
precond_spl3_aint,&
precond_spl3_aint2
USE qs_density_mixing_types, ONLY: create_mixing_section
USE qs_fb_input, ONLY: create_filtermatrix_section
USE qs_mom_types, ONLY: create_mom_section
USE string_utilities, ONLY: newline,&
s2a
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_dft'
PUBLIC :: create_dft_section
PUBLIC :: create_bsse_section, create_qs_section
PUBLIC :: create_scf_section
PUBLIC :: create_interp_section, create_localize_section
PUBLIC :: create_ddapc_restraint_section
PUBLIC :: create_mgrid_section
CONTAINS
! **************************************************************************************************
!> \brief creates the dft section
!> \param section the section to be created
!> \author fawzi
! **************************************************************************************************
SUBROUTINE create_dft_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_dft_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="DFT", &
description="Parameter needed by LCAO DFT programs", &
n_keywords=3, n_subsections=4, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="BASIS_SET_FILE_NAME", &
description="Name of the basis set file, may include a path", &
usage="BASIS_SET_FILE_NAME <FILENAME>", &
type_of_var=lchar_t, repeats=.TRUE., &
default_lc_val="BASIS_SET", n_var=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_FILE_NAME", &
description="Name of the pseudo potential file, may include a path", &
usage="POTENTIAL_FILE_NAME <FILENAME>", &
default_lc_val="POTENTIAL")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="WFN_RESTART_FILE_NAME", &
variants=(/"RESTART_FILE_NAME"/), &
description="Name of the wavefunction restart file, may include a path."// &
" If no file is specified, the default is to open the file as generated by the wfn restart print key.", &
usage="WFN_RESTART_FILE_NAME <FILENAME>", &
type_of_var=lchar_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="UKS", &
variants=s2a("UNRESTRICTED_KOHN_SHAM", &
"LSD", &
"SPIN_POLARIZED"), &
description="Requests a spin-polarized calculation using alpha "// &
"and beta orbitals, i.e. no spin restriction is applied", &
usage="LSD", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="ROKS", &
variants=(/"RESTRICTED_OPEN_KOHN_SHAM"/), &
description="Requests a restricted open Kohn-Sham calculation", &
usage="ROKS", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="MULTIPLICITY", &
variants=(/"MULTIP"/), &
description="Two times the total spin plus one. "// &
"Specify 3 for a triplet, 4 for a quartet, "// &
"and so on. Default is 1 (singlet) for an "// &
"even number and 2 (doublet) for an odd number "// &
"of electrons.", &
usage="MULTIPLICITY 3", &
default_i_val=0) ! this default value is just a flag to get the above
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CHARGE", &
description="The total charge of the system", &
usage="CHARGE -1", &
default_i_val=0)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="EXCITATIONS", &
description="If excitations should be calculated", &
usage="EXCITATIONS", &
enum_c_vals=s2a("NONE", "TDLR", "TDDFPT"), &
enum_i_vals=(/no_excitations, tddfpt_excitations, &
tddfpt_excitations/), &
default_i_val=no_excitations)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="PLUS_U_METHOD", &
description="Method employed for the calculation of the DFT+U contribution", &
repeats=.FALSE., &
enum_c_vals=s2a("LOWDIN", "MULLIKEN", "MULLIKEN_CHARGES"), &
enum_i_vals=(/plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges/), &
enum_desc=s2a("Method based on Lowdin population analysis "// &
"(computationally expensive, since the diagonalization of the "// &
"overlap matrix is required, but possibly more robust than Mulliken)", &
"Method based on Mulliken population analysis using the net AO and "// &
"overlap populations (computationally cheap method)", &
"Method based on Mulliken gross orbital populations (GOP)"), &
n_var=1, &
default_i_val=plus_u_mulliken, &
usage="METHOD Lowdin")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="RELAX_MULTIPLICITY", &
variants=(/"RELAX_MULTIP"/), &
description="Tolerance in Hartrees. Do not enforce the occupation "// &
"of alpha and beta MOs due to the initially "// &
"defined multiplicity, but rather follow the Aufbau principle. "// &
"A value greater than zero activates this option. "// &
"Larger tolerance values increase the probability for a spin flip. "// &
"This option is only valid for unrestricted (i.e. spin polarised) "// &
"Kohn-Sham (UKS) calculations.", &
usage="RELAX_MULTIPLICITY 0.00001", &
repeats=.FALSE., &
default_r_val=0.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SUBCELLS", &
description="Read the grid size for subcell generation in the construction of "// &
"neighbor lists.", usage="SUBCELLS 1.5", &
n_var=1, default_r_val=2.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="AUTO_BASIS", &
description="Specify size of automatically generated auxiliary basis sets: "// &
"Options={small,medium,large,huge}", &
usage="AUTO_BASIS {basis_type} {basis_size}", &
type_of_var=char_t, repeats=.TRUE., n_var=-1, default_c_vals=(/"X", "X"/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="SURFACE_DIPOLE_CORRECTION", &
variants=s2a("SURFACE_DIPOLE", &
"SURF_DIP"), &
description="For slab calculations with asymmetric geometries, activate the correction of "// &
" the electrostatic potential with "// &
"by compensating for the surface dipole. Implemented only for slabs with normal "// &
" parallel to one Cartesian axis. The normal direction is given by the keyword SURF_DIP_DIR ", &
usage="SURF_DIP", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE., &
citations=(/Bengtsson1999/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="SURF_DIP_DIR", &
description="Cartesian axis parallel to surface normal.", &
enum_c_vals=s2a("X", "Y", "Z"), &
enum_i_vals=(/1, 2, 3/), &
enum_desc=s2a("Along x", "Along y", "Along z"), &
n_var=1, &
default_i_val=3, &
usage="SURF_DIP_DIR Z")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
NULLIFY (subsection)
CALL create_scf_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_ls_scf_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_almo_scf_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_kg_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_admm_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_qs_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_tddfpt_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_mgrid_section(subsection, create_subsections=.TRUE.)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_xc_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_relativistic_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_sic_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_low_spin_roks_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_efield_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_per_efield_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_ext_pot_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_transport_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
! ZMP sections to include the external density or v_xc potential
CALL create_ext_den_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_ext_vxc_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_poisson_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_kpoints_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_implicit_solv_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_density_fitting_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_xas_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_xas_tdp_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_localize_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_rtp_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_print_dft_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_sccs_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_dft_section
! **************************************************************************************************
!> \brief Implicit Solvation Model
!> \param section ...
!> \author tlaino
! **************************************************************************************************
SUBROUTINE create_implicit_solv_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_implicit_solv_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: print_key, subsection
NULLIFY (keyword, subsection, print_key)
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="SCRF", &
description="Adds an implicit solvation model to the DFT calculation."// &
" Know also as Self Consistent Reaction Field.", &
n_keywords=0, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="EPS_OUT", &
description="Value of the dielectric constant outside the sphere", &
usage="EPS_OUT <REAL>", &
default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="LMAX", &
description="Maximum value of L used in the multipole expansion", &
usage="LMAX <INTEGER>", &
default_i_val=3)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL create_sphere_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
description="Controls the printing basic info about the method", &
print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
END SUBROUTINE create_implicit_solv_section
! **************************************************************************************************
!> \brief Create Sphere cavity
!> \param section ...
!> \author tlaino
! **************************************************************************************************
SUBROUTINE create_sphere_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_sphere_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
NULLIFY (keyword, subsection)
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="SPHERE", &
description="Treats the implicit solvent environment like a sphere", &
n_keywords=0, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="RADIUS", &
description="Value of the spherical cavity in the dielectric medium", &
usage="RADIUS <REAL>", &
unit_str="angstrom", &
type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL create_center_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_sphere_section
! **************************************************************************************************
!> \brief ...
!> \param section ...
!> \author tlaino
! **************************************************************************************************
SUBROUTINE create_center_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_center_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
NULLIFY (keyword)
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="CENTER", &
description="Defines the center of the sphere.", &
n_keywords=0, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="XYZ", &
description="Coordinates of the center of the sphere", &
usage="XYZ <REAL> <REAL> <REAL>", &
unit_str="angstrom", &
type_of_var=real_t, n_var=3)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", &
description="Defines a list of atoms to define the center of the sphere", &
usage="ATOM_LIST <INTEGER> .. <INTEGER>", &
type_of_var=integer_t, n_var=-1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="WEIGHT_TYPE", &
description="Defines the weight used to define the center of the sphere"// &
" (if ATOM_LIST is provided)", &
usage="WEIGHT (UNIT|MASS)", &
enum_c_vals=(/"UNIT", "MASS"/), &
enum_i_vals=(/weight_type_unit, weight_type_mass/), &
default_i_val=weight_type_unit)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="FIXED", &
description="Specify if the center of the sphere should be fixed or"// &
" allowed to move", &
usage="FIXED <LOGICAL>", &
default_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_center_section
! **************************************************************************************************
!> \brief parameters fo the localization of wavefunctions
!> \param section ...
!> \par History
!> 03.2005 created [MI]
! **************************************************************************************************
SUBROUTINE create_localize_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_localize_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: print_key, print_section, subsection
CPASSERT(.NOT. ASSOCIATED(section))
NULLIFY (keyword, print_key)
CALL section_create(section, __LOCATION__, name="LOCALIZE", &
description="Use one of the available methods to define the localization "// &
" and possibly to optimize it to a minimum or a maximum.", &
n_keywords=8, n_subsections=0, repeats=.FALSE.)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="controls the activation of the MOS localization procedure", &
usage="&LOCALIZE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
description="Maximum number of iterations used for localization methods", &
usage="MAX_ITER 2000", default_i_val=10000)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="MAX_CRAZY_ANGLE", &
description="Largest allowed angle for the crazy rotations algorithm (smaller is slower but more stable).", &
usage="MAX_CRAZY_ANGLE 0.1", unit_str="rad", default_r_val=0.2_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CRAZY_SCALE", &
description="scale angles", &
usage="CRAZY_SCALE 0.9", default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CRAZY_USE_DIAG", &
description="Use diagonalization (slow) or pade based calculation of matrix exponentials.", &
usage="CRAZY_USE_DIAG ", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="USE_HISTORY", &
description="Generate an improved initial guess based on a history of results, which is useful during MD."// &
"Will only work if the number of states to be localized remains constant.", &
usage="USE_HISTORY ", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="EPS_OCCUPATION", &
description="Tolerance in the occupation number to select only fully occupied orbitals for the rotation", &
usage="EPS_OCCUPATION 1.E-5", default_r_val=1.0E-8_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="OUT_ITER_EACH", &
description="Every how many iterations of the localization algorithm"// &
"(Jacobi) the tolerance value is printed out", &
usage="OUT_ITER_EACH 100", default_i_val=100)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="EPS_LOCALIZATION", &
description="Tolerance used in the convergence criterion of the localization methods.", &
usage="EPS_LOCALIZATION 1.0E-2", default_r_val=1.0E-4_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MIN_OR_MAX", &
description="Requires the maximization of the spread of the wfn", &
usage="MIN_OR_MAX (SPREADMIN|SPREADMAX)", &
enum_c_vals=(/"SPREADMIN", "SPREADMAX"/), &
enum_i_vals=(/do_loc_min, do_loc_max/), &
default_i_val=do_loc_min)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, name="METHOD", &
description="Method of optimization if any", &
usage="METHOD (JACOBI|CRAZY|DIRECT|L1SD|SCDM|NONE)", &
enum_c_vals=s2a("NONE", "JACOBI", "CRAZY", "L1SD", "DIRECT", "SCDM"), &
enum_i_vals=(/do_loc_none, &
do_loc_jacobi, &
do_loc_crazy, &
do_loc_l1_norm_sd, &
do_loc_direct, do_loc_scdm/), &
enum_desc=s2a("No localization is applied", &
"Using 2 x 2 rotations of the orbitals, slow but robust", &
"A new fast method is applied, might be slightly less robust than jacobi, but usually much faster", &
"Steepest descent minimization of an approximate l1 norm", &
"Using a direct minimisation approacha", "Use QR factorization"), &
default_i_val=do_loc_jacobi)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="JACOBI_FALLBACK", &
description="Use Jacobi method in case no convergence was achieved"// &
" by using the crazy rotations method.", &
usage="JACOBI_FALLBACK", default_l_val=.TRUE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="JACOBI_REFINEMENT", &
description="Use Jacobi method to refine the localisation obtained by SCDM", &
usage="JACOBI_REFINEMENT", default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RESTART", &
description="Restart the localization from a set of orbitals"// &
" read from a localization restart file.", &
usage="RESTART", default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="LOCHOMO_RESTART_FILE_NAME", &
description="File name where to read the MOS from"// &
"which to restart the localization procedure for occupied states", &
usage="LOCHOMO_RESTART_FILE_NAME <FILENAME>", &
type_of_var=lchar_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="LOCLUMO_RESTART_FILE_NAME", &
description="File name where to read the MOS from"// &
"which to restart the localization procedure for unoccupied states", &
usage="LOCLUMO_RESTART_FILE_NAME <FILENAME>", &
type_of_var=lchar_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="OPERATOR", &
description="Type of opertator which defines the spread functional", &
usage="OPERATOR (BERRY|BOYS|PIPEK)", &
enum_c_vals=s2a("BERRY", "BOYS", "PIPEK"), &
enum_i_vals=(/op_loc_berry, op_loc_boys, op_loc_pipek/), &
default_i_val=op_loc_berry)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="LIST", &
description="Indexes of the occupied wfn to be localized"// &
"This keyword can be repeated several times"// &
"(useful if you have to specify many indexes).", &
usage="LIST 1 2", &
n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="LIST_UNOCCUPIED", &
description="Indexes of the unoccupied states to be localized, "// &
"up to now only valid in combination with GPW. "// &
"This keyword has to be present if unoccupied states should be localized. "// &
"This keyword can be repeated several times"// &
"(useful if you have to specify many indexes).", &
usage="LIST 1 2", &
n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="STATES", &
description="Which states to localize, LUMO up to now only available in GPW", &
usage="STATES (HOMO|LUMO|ALL)", &
enum_c_vals=s2a("OCCUPIED", "UNOCCUPIED", "ALL"), &
enum_i_vals=(/do_loc_homo, do_loc_lumo, do_loc_both/), &
default_i_val=do_loc_homo)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create( &
keyword, __LOCATION__, &
name="ENERGY_RANGE", &
description="Select the orbitals to be localized within the given energy range."// &
"This type of selection cannot be added on top of the selection through a LIST. It reads to reals that are"// &
" lower and higher boundaries of the energy range.", &
usage=" ENERGY_RANGE lower_bound {real}, higher_bound {real}", &
repeats=.FALSE., &
n_var=2, default_r_vals=(/0._dp, 0._dp/), unit_str='eV', &
type_of_var=real_t)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
NULLIFY (print_section)
CALL section_create(print_section, __LOCATION__, name="PRINT", &
description="Collects all printing options related to the Wannier centers and "// &
"properties computed with Wannier centers.", &
n_keywords=0, n_subsections=1, repeats=.FALSE.)
NULLIFY (print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "program_run_info", &
description="Controls the printing basic info about the method", &
print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
CALL section_add_subsection(print_section, print_key)
CALL section_release(print_key)
! Add printing of wannier infos
CALL print_wanniers(print_section)
NULLIFY (subsection)
! Total Dipoles with wannier
CALL create_dipoles_section(subsection, "TOTAL_DIPOLE", debug_print_level+1)
CALL section_add_subsection(print_section, subsection)
CALL section_release(subsection)
! Molecular Dipoles with wannier
CALL create_dipoles_section(subsection, "MOLECULAR_DIPOLES", debug_print_level+1)
CALL section_add_subsection(print_section, subsection)
CALL section_release(subsection)
! Molecular Mulipole Moments with wannier
CALL cp_print_key_section_create(subsection, __LOCATION__, name="MOLECULAR_MOMENTS", &
description="Section controlling the calculation of molecular multipole moments.", &
print_level=debug_print_level+1, filename="__STD_OUT__")
CALL keyword_create(keyword, __LOCATION__, name="ORDER", &
description="Maximum order of mulitpoles to be calculated.", &
usage=" ORDER {integer}", default_i_val=2, type_of_var=integer_t)
CALL section_add_keyword(subsection, keyword)
CALL keyword_release(keyword)
!
CALL section_add_subsection(print_section, subsection)
CALL section_release(subsection)
! Molecular States with wannier
CALL create_molecular_states_section(subsection)
CALL section_add_subsection(print_section, subsection)
CALL section_release(subsection)
! Wannier States with wannier
CALL create_wannier_states_section(subsection)
CALL section_add_subsection(print_section, subsection)
CALL section_release(subsection)
CALL section_add_subsection(section, print_section)
CALL section_release(print_section)
END SUBROUTINE create_localize_section
! **************************************************************************************************
!> \brief Controls the printing of the basic info coming from the LOCALIZE
!> section
!> \param section ...
!> \author teo
! **************************************************************************************************
SUBROUTINE print_wanniers(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'print_wanniers', routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: print_key
CPASSERT(ASSOCIATED(section))
NULLIFY (print_key, keyword)
CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER_CUBES", &
description="Controls the printing of the wannier functions ", &
print_level=high_print_level, add_last=add_last_numeric, filename="")
CALL keyword_create(keyword, __LOCATION__, name="stride", &
description="The stride (X,Y,Z) used to write the cube file "// &
"(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
" 1 number valid for all components.", &
usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", &
variants=(/"CUBES_LU"/), &
description="The lower and upper index of the states to be printed as cube", &
usage="CUBES_LU_BOUNDS integer integer", &
n_var=2, default_i_vals=(/0, -2/), type_of_var=integer_t)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CUBES_LIST", &
description="Indexes of the states to be printed as cube files"// &
"This keyword can be repeated several times"// &
"(useful if you have to specify many indexes).", &
usage="CUBES_LIST 1 2", &
n_var=-1, type_of_var=integer_t, repeats=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="APPEND", &
description="append the cube files when they already exist", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
NULLIFY (print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER_CENTERS", &
description="Controls the printing of the wannier functions", &
print_level=high_print_level, add_last=add_last_numeric, filename="", &
unit_str="angstrom")
CALL keyword_create(keyword, __LOCATION__, name="IONS+CENTERS", &
description="prints out the wannier centers together with the particles", &
usage="IONS+CENTERS", default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL add_format_keyword(keyword, print_key, pos=.TRUE., &
description="Specifies the format of the output file when IONS+CENTERS is enabled.")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
NULLIFY (print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER_SPREADS", &
description="Controls the printing of the wannier functions", &
print_level=high_print_level, add_last=add_last_numeric, filename="")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
NULLIFY (print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "LOC_RESTART", &
description="Controls the printing of restart file for localized MOS", &
print_level=high_print_level, add_last=add_last_numeric, filename="")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
END SUBROUTINE print_wanniers
! **************************************************************************************************
!> \brief Create the print dft section
!> \param section the section to create
!> \author teo
! **************************************************************************************************
SUBROUTINE create_print_dft_section(section)
TYPE(section_type), POINTER :: section
CHARACTER(len=*), PARAMETER :: routineN = 'create_print_dft_section', &
routineP = moduleN//':'//routineN
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: print_key, sub_print_key, subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="PRINT", &
description="Section of possible print options in DFT code.", &
n_keywords=0, n_subsections=1, repeats=.FALSE.)
NULLIFY (print_key, keyword, subsection)
CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_BANNER", &
description="Controls the printing of the banner of the MM program", &
print_level=silent_print_level, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "BASIS_SET_FILE", &
description="Controls the printing of a file with all basis sets used.", &
print_level=high_print_level, filename="LOCAL_BASIS_SETS")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "KINETIC_ENERGY", &
description="Controls the printing of the kinetic energy", &
print_level=high_print_level, filename="__STD_OUT__")
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, "DERIVATIVES", &
description="Print all derivatives after the DFT calculation", &
print_level=high_print_level, filename="__STD_OUT__")
CALL keyword_create(keyword, __LOCATION__, &
name="ndigits", &
description="Specify the number of digits used to print derivatives", &
default_i_val=6)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL section_add_subsection(section, print_key)
CALL section_release(print_key)
CALL cp_print_key_section_create(print_key, __LOCATION__, name="neighbor_lists", &
description="Controls the printing of the neighbor lists", &
print_level=debug_print_level, filename="", unit_str="angstrom")
CALL keyword_create(keyword, __LOCATION__, &
name="sab_orb", &
description="Activates the printing of the orbital "// &
"orbital neighbor lists, "// &
"i.e. the overlap neighbor lists", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="sab_aux_fit", &
description="Activates the printing of the orbital "// &
"orbital neighbor lists wavefunction fitting basis, "// &
"i.e. the overlap neighbor lists", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="sab_aux_fit_vs_orb", &
description="Activates the printing of the orbital "// &
"orbital mixed neighbor lists of wavefunction fitting basis, "// &
"and the orbital basis, i.e. the overlap neighbor lists", &
default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(print_key, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, &
name="sab_scp", &
description="Activates the printing of the vdW SCP "// &