v2.2.0

New features for users:

• Feature: Optimized the calculation of structure factor with B-spline interpolation method. (Qianruipku #370 #371 #375 )
• Feature: The function of using the same random number seed to produce the initial trial wave function is added to the plane wave code. (Qianruipku #285 #284 #278 dyzheng #308 )
• Feature: SOC modulation function is added, used by set parameter "soc_lambda" (dyzheng #232 #258 #333 #336 #340 )
• Feature: Added parameter "symmetry_prec" to control symmetry precision. (LiuXiaohui123321 #333 )
• Feature: Added independent code for drawing electric band. (jiyuyang #333 )
• Feature: The SCAN exchange-correlation functional was added in the plane wave basis set. (wenfei-li #231 #236 #245 #253 #257 #262 #264 #292 #294 #296 #309 dyzheng #238 caic99 #268 )
• Feature: Added sparse matrix format for Hamiltonian matrix.(jingan #159 jingan-181 #75 )
• Feature: Molecular dynamics calculation in plane wave code is added. (dyzheng #99 )
• Feature: The DeePKS descriptor function was added. (maki49 #6 #15 #21 #24 #44 #67 #197 )
• Feature: Classical force field is added for molecular dynamics, including LJ potential and DP potential. (YuLiu98 #169 #306 #311 #368 #327 )
• Feature: Modified STRU file format, now you can import initial velocities and magnetic moments. (lyb9812 #234 #287 #295 #307 #355 ZhouGD2000 #312 #342 )
• Feature: BLPS pseudopotential file is supported. (sunliang98 #316 #318 #323 )
• Feature: BSSE function is added. (PeizeLin #4 )
• Feature: Stochastic DFT method is added. (Qianruipku #38 )
• Feature: The SCAN exchange-correlation functional was added in the plane wave basis set. (wenfei-li #309 #296 #294 #292 #264 #262 #257 #253 #245 #236 #231 dyzheng #238 caic99 #268 )
• Feature: DeePKS Function with LCAO code is added, multi core test is still in developing. (maki49 #52 #60 #65 #67 #177 #178 #197 #218 #346 )
• Feature: Time dependent DFT(TDDFT) is added, still in test.(HeFuxiang94 #30 #33 #34 #45 #51 #54 #280 #335 #361 #363 )
• Feature: A linear algorithm for Structure Factor by @Qianruipku in deepmodeling#370
• Feature: add stress calculation for LJ potential by @YuLiu98 in deepmodeling#368
• Feature: Newelpa and reconstruction merge to develop branch, compatible for current deepks branch. by @dyzheng in deepmodeling#395
• Feature: Deepks parallelization : gamma point by @wenfei-li in deepmodeling#404
• Feature: update scalapack_gvx from Peizelin and update openmp for gint_k_vl.cpp from Liu Xiaohui by @dyzheng in deepmodeling#434
• Feature: merge openmp update and PDOS+soc by @dyzheng in deepmodeling#410
• Feature: Update distribution method 1. by @sunliang98 in deepmodeling#431
• Feature: Add cudafft by @Qianruipku in deepmodeling#435
• Feature: merge scalapack update to develop branch by @dyzheng in deepmodeling#436
• Feature: Add variables(nsz2ip, ...) to header file, and update distribution_method1. by @sunliang98 in deepmodeling#433
• Feature: multi-k descriptor; fix small bug by @wenfei-li in deepmodeling#413
• Feature: Deepks multi-k : energy by @wenfei-li in deepmodeling#419
• Feature: Deepks : multi-k, force by @wenfei-li in deepmodeling#426
• Deepks : add comment; rearrange code; test case by @wenfei-li in deepmodeling#455
• Deepks : remove lcao_descriptor_new.cpp by @wenfei-li in deepmodeling#459
• Deepks : move libnpy dependence by @wenfei-li in deepmodeling#461
• Deepks : fix compile with cmake; set enable deepks as default; modify autotest by @wenfei-li in deepmodeling#466
• Deepks : multi-k and paralleliation for grad_vx by @wenfei-li in deepmodeling#472
• Feature: Add distributeg_method2 and corresponding unit tests. by @sunliang98 in deepmodeling#510
• Feature: by @Qianruipku in deepmodeling#554
• Print: add absolute k spacing in BANDS_1.dat by @hongriTianqi in deepmodeling#571
• Feature: Langevin method in MD by @YuLiu98 in deepmodeling#572
• Feature: Merge from cuda11 to develop by @Asuna981002 in deepmodeling#622
• Feature: enabling the orbital (band gap) training in DeePKS by @ouqi0711 in deepmodeling#617
• Feature: INPUT parameters refactor by @YuLiu98 in #810 #813
• Feature: Sto dft by @Qianruipku in #4
• Feature: output jle(r) by @maki49 in #8
• Feature: read descriptor basis by @maki49 in #10
• Feature: output 5D overlap table between lcao and descriptor orbitals by @maki49 in #11
• Feature: out lcao-line descriptor by @maki49 in #15
• Feature: add the input parameter for accuracy of symmetry: symmetry_prec by @LiuXiaohui123321 in #47
• Feature: add band structure and DOS plotting tools by @1041176461 in #51
• Feature: Newelpa by @pplab in #60
• Feature: add PDOS with soc by @1041176461 in #70
• Feature: add class Diag_Scalapack_gvx by @PeizeLin in #74
• Feature: add opt_orb_pytorch_dpsi by @PeizeLin in #80
• Feature: Integrate pytorch+dpsi method into original orbital-generation-script by @wszhang in #86
• Feature: Output SR sparse matrix separately by @jingan-181 in #95
• Feature: DFT+DMFT and DFT+U by @Qx80610702 in #98

Performance updates for users:

• Perf: The efficiency of plane-wave code was optimized by updating the CG method in self-consistent calculations. (by Qianruipku before #1 )
• Perf: Improved cache memory for wave function for gamma_only method in LCAO code. (Liuxiaohui123321 dyzheng #367)
• Perf: Improved DFT+U memory cost and efficiency. (Quxin #260 #222 Quxin80610702 #222 ZhouGD2000 #357 #249 )
• Perf: Improved the efficiency of non-local pseudopotential part in Hamiltonian matrix, still in test now. (wenfei-li #352 #354 #365 #372 )
• Perf: LCAO nonlocal force & stress: switch to new method by @wenfei-li in deepmodeling#365
• Perf: LCAO : new method for nonlocalPP, k points by @wenfei-li in deepmodeling#372
• Perf: vnl : make it faster for large system by @wenfei-li in deepmodeling#427
• Perf: deepks : acceleration for multi-k by @wenfei-li in deepmodeling#524
• Perf: by @Qianruipku in deepmodeling#535
• Perf: by @Qianruipku in deepmodeling#540
• Perf: optimize the program by @Qianruipku in deepmodeling#542
• Perf: optimize efficiency by @Qianruipku in deepmodeling#544
• Perf: by @Qianruipku in deepmodeling#548
• Perf: by @Qianruipku in deepmodeling#549
• Perf optimized non-local part for Stress and Forces calculation in PW base by @dyzheng in deepmodeling#559
• Perf: sum_band() in pw base; fix: memory leak by @dyzheng in deepmodeling#586
• Perf: Modified the recommended values for exx-related input parameters in input-main.md by @ouqi0711 in deepmodeling#723
• Perf: optimize hpsi and cgdiag by @Qianruipku in #9
• Perf: improve cinitcgg function by @Qianruipku in #6
• Perf: optimize src_lcao/LCAO_gen_fixedH.cpp by @YuLiu98 in #16
• Perf: 1. optimize Numerical_Basis::cal_overlap_Sq() to gemm by @PeizeLin in #65
• Perf: OpenMP optimization for local potential and charge density under k-points line by @LiuXiaohui123321 in #76
• Perf: 1. optimize Write_Wfc_Realspace::write_charge_realspace_1() by @PeizeLin in #103
• Perf: OpenMP optimization for nonlocal pseudo-potential under gamma-only line by @LiuXiaohui123321 in #108

Documentation updates for users:

• Doc: The online manual was added. (wenfei-li #122 #129 #144 #164 #172 #202 #209 #200 #187 maki49 #165 #166 caic99 #190 #241 #199 #214 #330 #268 lyb9812 #325 sunliang98 #316 mohanchen #41)
• Doc: updated some documentation for INPUT variables by @dyzheng in deepmodeling#521
• Doc: Update doc for MD parameters by @YuLiu98 in deepmodeling#568
• Doc: Add: code format config & doc by @caic99 in deepmodeling#582
• Doc: Add documentation to dockerfile. by @caic99 in deepmodeling#588
• Doc: Add docs for testing. by @caic99 in deepmodeling#597
• Doc: Guidelines and templates regarding adding unit tests by @caic99 in deepmodeling#603
• Style: not using 'tab' anymore - space only. by @caic99 in deepmodeling#656
• Doc: add program annotations in timer.h by @hongriTianqi in deepmodeling#689
• Doc: update dependencies by @caic99 in deepmodeling#772
• Doc: add UT link libs instruction. by @caic99 in deepmodeling#792

Enhancement for developers:

Compiling with Cmake is supported now:

• Build: The CMake compiling option was added. (caic99 #183 #242 #330 #305 #259 denghuilu #324 #134 tansongchen #157 #121 #47 shishaochen #70 #73 #76 #77 #78 #79 )
• Build: Dockerfile is added for autoset correct environment.(darelbeida #71 #81 #82 caic99 #255 #256 )
• Build: Supported using FFTW in MKL. (Qianruipku #135 )
• Build: Add oneAPI based container by @caic99 in deepmodeling#353
• Build: convert container of CI from oneAPI to GNU compiler by @dyzheng in deepmodeling#382
• Build: Re-order cmake file sequences. by @caic99 in deepmodeling#384
• Build: Update devcontainer.json by @caic99 in deepmodeling#579
• Build: GNU compiler is supported. (darelbeida #61 #64)
• Build: Find Googletest by custom dir locally. by @caic99 in deepmodeling#761
• Build: Only trigger some GitHub CI running on main repo by @caic99 in deepmodeling#774
• Build: update building command for intel compiler by @caic99 in deepmodeling#784
• Build: 1. change boost::hash to std::hash in class Grid by @PeizeLin in #44
• Build: Add cmake support with elpa 21. by @caic99 in #62

Tests updates for developers:

• Test: The autotests were added. (dyzheng and mohanchen before #1 Qianruipku #223 dyzheng #167 #143 #142 #68 wenfei-li #231 YuLiu98 #66 #95 #97 #147 #235 #244 #306 caic99 #140 #183 Liu-RX #93)
• Test: CI autotest in Github is added. (darelbeida #71 #80 caic99 #362 #366 #328 )
• Test: Set default test cases as all by @dyzheng in deepmodeling#367
• Test: Add multiple build tests. by @caic99 in deepmodeling#366
• Test: add test for B-spline by @Qianruipku in deepmodeling#375
• Test: Add mpi to test by @Qianruipku in deepmodeling#463
• Test: 801_PW_LT_sc simple cubic lattice for pw base by @hongriTianqi in deepmodeling#469
• Test: add relax-FIRE-test gamma only example 320_NO_GO_MD_FIRE by @pxlxingliang in deepmodeling#468
• Test: 802_PW_LT_fcc fcc lattice for pw base by @hongriTianqi in deepmodeling#471
• Test: 803-814 12 lattice tests for pw base by @hongriTianqi in deepmodeling#474
• Test: update the example in test2.cpp by @sunliang98 in deepmodeling#482
• Test: add 7 tests examples and modify catch_properties.sh by @pxlxingliang in deepmodeling#508
• Test 815-828 lattice tests for LCAO base and 829-842 lattice tests for LCAO base and gamma only calculation by @hongriTianqi in deepmodeling#493
• Test fix 2 270 charge extrapolation examples by @pxlxingliang in deepmodeling#543
• Test LCAO tests regarding smallg, magnetic NC, smearing, charge mixing, cell-relax, and add(minus) electrons functions. by @hongriTianqi in deepmodeling#541
• Test for linpz newly code by @dyzheng in deepmodeling#604
• Test: add the unit test of module_base/complexarray.h, and fix the bu… by @pxlxingliang in deepmodeling#626
• Test: add integrate example about nbpsline in lcao basis, and modify … by @pxlxingliang in deepmodeling#633
• Test: integral test script output running log on fatal errors. by @caic99 in deepmodeling#639
• Test: fix dockerfile for address sanitizer by @caic99 in deepmodeling#640
• Test: fix code static analysis not working. by @caic99 in deepmodeling#641
• Test: Fix sanitizer linking flags. by @caic99 in deepmodeling#642
• Test: Update test command for dynamic analysis. by @caic99 in deepmodeling#645
• Deepks :allow test to be compiled with cmake by @wenfei-li in deepmodeling#647
• Test: 4 func. of module_base/tool_check by @hongriTianqi in deepmodeling#653
• Test: 3 functions in tool_quit.h by @hongriTianqi in deepmodeling#658
• Test: add unit test for class ComplexArray, and add the notes in comp… by @pxlxingliang in deepmodeling#646
• Test: UTs only build with related sources by @caic99 in deepmodeling#676
• Test: Fix misuse of EXPECT_DEATH with a 0 exit code. by @caic99 in deepmodeling#677
• Test(redo): unit test of Memory in Module_base by @hongriTianqi in deepmodeling#680
• Test: add full unit test of base_matrix3 by @hongriTianqi in deepmodeling#682
• Test: add a missing test in matrix3_test.cpp by @hongriTianqi in deepmodeling#687
• Test: add comments and unittest for integral.h by @pxlxingliang in deepmodeling#663
• Test: Add unittests for module_md by @YuLiu98 in deepmodeling#625
• Test: base_timer by @hongriTianqi in deepmodeling#688
• Test: add the comments and unit test for module_base/complexmatrix.h by @pxlxingliang in deepmodeling#691
• Test: add the unit test of module_orbital by @maki49 in deepmodeling#634
• Test: add the unittest of module_base/matrix.h by @pxlxingliang in deepmodeling#698
• Test: Unittest for class realArray, IntArrray, Vector3 and mathzone by @hongriTianqi in deepmodeling#708
• Test: add the unit test of sph_bessel_recursive.h by @pxlxingliang in deepmodeling#713
• Test: add the unit test and comments of math_sphbes.h by @pxlxingliang in deepmodeling#720
• Test: add the unit test and comments for math_polyint.h by @pxlxingliang in deepmodeling#726
• Test: add the unit test and comments for ylm.h by @pxlxingliang in deepmodeling#740
• Test: UT and annotations for math_bspline by @hongriTianqi in deepmodeling#756
• Test: UT and annotations for inverse_matrix and heapsort by @hongriTianqi in deepmodeling#758
• Test: UT for container (vector & map) operators (+,-,*) by @hongriTianqi in deepmodeling#768
• Test: modify Gram schmidt to be CGS2 algorithm and add UT by @pxlxingliang in deepmodeling#773
• Test: UT for global_function in module_base by @hongriTianqi in deepmodeling#776
• Test : UT for diago_cg.cpp and diago_david.cpp #805 #817 #804 #806 #811 #814 by @hongriTianqi @pxlxingliang @dyzheng
• Test: add the unittest and comments of math_ylmreal.h by @pxlxingliang in deepmodeling#727
• Test: UT and annotations in mathzone_add1 by @hongriTianqi in deepmodeling#728
• Deepks : add unit test 604_NO_deepks_ut_CH4_gamma by @wenfei-li in deepmodeling#812

Some code has been refactored to better code structure:

• Refactor: independent modules were founded: module_base @Liu-RX #106 #112 #117 #125 @Qianruipku #110 @dyzheng #300 #304 #313 #314 #315 #317 @caic99 #321
• Refactor: independent modules were founded: module_cell @mohanchen #10 #11 #12 @Qianruipku #27 #110 @YuLiu98 #109 #111 #123 #136 #145 #248 #272 #286 #348 @wenfei-li #337 #338 #345 #347
• Refactor: independent modules were founded: module_md @YuLiu98 #152 #158 #162 #169 #228 #348
• Refactor: independent modules were founded: module_symmetry @Liu-RX #179 #180 #194 #212 #221 #343 @caic99 #184 @dyzheng #240
• Refactor: independent modules were founded: module_orbital @mohanchen #5 #17 #22 #23 @maki49 #6 #15 #21 #44 #86 @wenfei-li #320 #334 #345 #352 @dyzheng #351 #359
• Refactor: independent modules were founded: Module_neighbor @maki49 #44 @Liu-RX #132
• Refactor: relax and cell-relax code in plane wave code. (dyzheng #326 #254 )
• Refactor: Translated some Chinese notes to English notes in code. (PeizeLin #260 )
• Refactor: Removed some "using namespace std;" which is not allowed to use in our specification. (PeizeLin #260 )
• Refactor: Removed the using of hash in Boost. (PeizeLin #260 caic99 #263 wenfei-li #269 )
• Refactor: Added namespace for all global class and global variables. (dyzheng #189 #192 #198 #205 #208 #217 #225 #227 )
• Refactor: Numerical_Basis. (PeizeLin #222 )
• Refactor: VDWd2 and VDWd3 code. (PeizeLin jiyuyang before #1 dyzheng #68 #131 )
• Refactor: SOC module. (dyzheng #3 #53 )
• Refactor: MD module. (dyzheng #35 darelbeida #301 )
• Refactor: some function in plane wave code about Hamiltonian matrix.
• Refactor: Add pw_basis_k class for wavefunctions by @Qianruipku in deepmodeling#418
• Refactor: Set up FFT by @Qianruipku in deepmodeling#420
• Refactor: deleted warning of angular momentum output in warning.log by @dyzheng in deepmodeling#421
• Refactor: Add declarations to header file. by @sunliang98 in deepmodeling#429
• Refactor: finish creating FFT by @Qianruipku in deepmodeling#432
• Refactor: Files can be compiled by @Qianruipku in deepmodeling#448
• Refactor: update module pw by @Qianruipku in deepmodeling#485
• Refactor: Change x's varying fast to y's varying fast by @Qianruipku in deepmodeling#490
• Refactor: add new variable in INPUT : out_element_info by @dyzheng in deepmodeling#477
• Refactor: add parameter nfftgroup by @Qianruipku in deepmodeling#494
• Refactor: change is2bigixy to is2ixy by @Qianruipku in deepmodeling#500
• Refactor of module_md by @YuLiu98 in deepmodeling#504
• Refactor: change in-place fft to out-of-place by @Qianruipku in deepmodeling#505
• Refactor: add timer to module_pw by @sunliang98 in deepmodeling#523
• Refactor of md is finished by @YuLiu98 in deepmodeling#566
• Refactor: 1， deleted some extra outputs in running file such as "GlobalV::"; 2, move vdwd3 initialization function out of struct function. by @dyzheng in deepmodeling#581
• Refactor: change pointer to std::vector for part of matrix in LCAO code. by @dyzheng in deepmodeling#600
• Refactor: Keep the style consistent ---- remove #pragma once by @dyzheng in deepmodeling#607
• Refactor : gather INPUT parameters in input_conv.cpp for GlobalC::pw and GlobalC::ucell by @dyzheng in deepmodeling#636
• Refactor : remove tools.h by @dyzheng in deepmodeling#644
• Deepks : unit test & clean up the code by @wenfei-li in deepmodeling#628
• Refactor: blas & lapack: by @wenfei-li in deepmodeling#650
• Refactor: Sorting out lapack & blas interfaces by @wenfei-li in deepmodeling#657
• Refactor: Sorting out lapack & blas interfaces by @wenfei-li in deepmodeling#665
• Refactor: delete useless code in tddft module by @lyb9812 in deepmodeling#681
• Refactor: sorting out the xc functional by @wenfei-li in deepmodeling#675
• Refactor: implement dm2d directly from wfc_dm_2d.wfc_k which can replace set_EDM_k by @maki49 in deepmodeling#710
• Refactor: remove WFC_GAMMA_aug and WFC_K_aug; remove new_dm parameter; remove some uncalled inline functions by @maki49 in deepmodeling#711
• Refactor : remove GlobalC::LOC.wfc_dm_2d by @maki49 in deepmodeling#724
• Refactor: remove class 'Wfc_Dm_2d' by @maki49 in deepmodeling#730
• Refactor : remove GlobalC::LOC and GlobalC::LOWF by @maki49 in deepmodeling#731
• Refactor : rename WFC_K as wfc_k_grid; rename WFC_K_POOL as wfc_k_grid2 by @maki49 in deepmodeling#734
• Refactor: PW refactor by @Qianruipku in deepmodeling#747
• Refactor : Tear down GlobalC::ParaO and GlobalC::LNNR ; remove GlobalC::LM and GlobalC::UHM by the way by @maki49 in deepmodeling#735
• Refactor : merging the refactor in lcao and pw by @maki49 in deepmodeling#762
• Refactor : refactor md input parameters by @YuLiu98 in deepmodeling#764
• Refactor: Change class name and the position of esolver files by @Qianruipku in deepmodeling#782
• Refactor: Update ienvelope : IState_Envelope::cal_env can be used again by @maki49 in deepmodeling#788
• Refactor: add DP/LJ potential as new esolvers by @YuLiu98 in deepmodeling#786
• Refactor: XC functional refactor by @wenfei-li in deepmodeling#778
• Refactor : pack 2D-to-grid conversion into subfunctions by @maki49 in deepmodeling#789
• Refactor: delete useless INPUT parameters by @YuLiu98 in deepmodeling#783
• Refactor : merge the calculation of block info; removed unused class grid_base by @wenfei-li in deepmodeling#797
• Refactor: Merge TDDFT and LCAO refactor by @maki49 in deepmodeling#801
• Refactor: dftu.cpp by @80610702-git in #2
• Refactor: DFT+U by @80610702-git in #3
• Refactor class Numerical_Basis by @PeizeLin in #40
• Refactor add_Hexx_one() in Exx_Lcao::cal_Hexx() by @PeizeLin in #58
• Refactor: cleaned up redundant or reused memory (gamma_only), for example, WFC_… by @LiuXiaohui123321 in #57
• Refactor: 3 updates：1. ptr->vector ; 2. elpa openmp; 3. output real space wavefunction by @PeizeLin in #83
• Refactor: 1. in opt_orb_pytorch_dpsi, delete ist in class Opt_Orbital by @PeizeLin in #88
• Refactor opt_orb_pytorh_dpsi by @PeizeLin in #90

Bug fixings:

• Fix memory leak using valgrind for testing. (dyzheng #154 darelbeida #170 #173 )
• Fix the problem that different results occurs with different "npools" setup when dealing with multiple k points using multi cores in the plane wave code. (Qianruipku #204 #284 )
• Fix bug of serial compiling without MPI. (Qianruipku #150 #171 #270 )
• Fix bug of using "out_wf" for printing wave function. (Qianruipku #278 )
• Fix bug of "davidson" diagonalization method can't be used before. (Qianruipku #213 )
• Fix bug of incorrectly metal correlation energy calculation. (Qianruipku #196)
• Fix bug of plane wave code can't be compiled independently. (Qianruipku #127 #130 #133 #150 #171 #181 )
• Fix bug of plane wave code can't be compiled with old compiler Intel2013. (Qianruipku #139)
• Fix bug of incorrectly default setup of "nbands", which can lead to warning and quit. (dyzheng #258 #336 )
• Fix bug of no expected quit when all atoms are fixed in calculating molecular dynamics. (dyzheng #290 )
• Fix: Adjusted atomic force output format in PW and LCAO code to same format. (dyzheng #289 )
• Fix bug of some missing output of function operating time, caused by timer::tick() should be pair. (ZhouGD2000 #349 )
• Fix bug of calculation for density of states(DOS) in PW code. (wenfei-li #176 dyzheng #201 #216 )
• Fix bug of default setup of "ethr", which can cause error in non-scf calculation. (dyzheng #185 )
• Fix bug caused by digital error in parallel calculation of plane wave code. (dyzheng #146 )
• Fix bug of VDW stress is ignored incorrectly. (dyzheng #146 )
• Fix bug of unused variables warning caused by changed method. (dyzheng #142 )
• Fix bug of using of uninitialized variables for some class, which would cause error. (dyzheng #63 )
• Fix bug of calculating atomic force using DOJO pseudopotential, caused by non-linear-core-correction error.(dyzheng #63 )
• Fix bug of ewald STRESS calculating error in some examples. (dyzheng #16 )
• Fix bug of printing some incorrect color. (wenfei-li #193 )
• Fix bug of reading wave function by setting "read_lowf" in multi-k code. (wenfei-li #172 )
• Fix bug of calculating electronic density for target band (istate charge). (wenfei-li #187 )
• Fix bug of trail wave function error for f electron. (YuLiu98 #20 )
• Fix warning for using icpc to compiler ABACUS. (caic99 #283 )
• Fix bug of error screen print format for STRESS. (caic99 #266)
• Fix bug of multiple operation in Matrix3 class. (PeizeLin #7 )
• Fix bug of sometimes wave function are all zero. (Qianruipku #39 )
• Fix bug of inappropriate setup when reading pseudopotential file. (Qianruipku #40 )
• Fix a bug for non-cuboid cells and for more than one type of atoms by @Qianruipku in deepmodeling#371
• Fix: 1, modified freedom setup in MD, 2, set default image as intel compiler by @dyzheng in deepmodeling#373
• Fix bug of 1:NSCF error with ELPA handle, 2: NON-LOCAL set default method to old by @dyzheng in deepmodeling#383
• Fix: LCAO nonlocal : fix bug and switch to new method by @wenfei-li in deepmodeling#387
• Fix: cmake: deepks works with mkl; OpenMP flag is properly linked by @caic99 in deepmodeling#389
• Fix: warning in ELPA2021; refactored the Numerical_Basis::cal_overlap_Sq() by @dyzheng in deepmodeling#393
• Fix: torch lib is not compatiable with c++ standard. by @caic99 in deepmodeling#399
• Fix bug of Makefile compiler without __DEEPKS by @dyzheng in deepmodeling#401
• Fix some reference results of 301* and 304* examples by @dyzheng in deepmodeling#402
• Fix DFT+U bug of Abacus 2.2.0 beta by @dyzheng in deepmodeling#407
• Fix: merge newly bug fixed update from Abacus 2.2.0 beta by @dyzheng in deepmodeling#408
• Fix: merge deepks to develop, caoyu fixed bug and wenfei-li added parallelization by @dyzheng in deepmodeling#409
• Fix bug of starting charge density extrapolation in PW code by @dyzheng in deepmodeling#438
• Fix a bug in saving e_base by @maki49 in deepmodeling#439
• Fix small bug related to macro by @wenfei-li in deepmodeling#414
• Fix bug for stress can't be calculated without force in k line by @dyzheng in deepmodeling#447
• Fix a redefination bug of 'ld' by @maki49 in deepmodeling#458
• Fix: google test repo branch name by @caic99 in deepmodeling#460
• Fix bugs and add serial line in pw_distributedg.cpp. by @sunliang98 in deepmodeling#451
• Fix: merge scalapack_gvx bugfix and related DFTU-bugfix by @dyzheng in deepmodeling#457
• Fix grad_vx ; merge from develop by @wenfei-li in deepmodeling#454
• Fix 3 problem for latest updates. by @dyzheng in deepmodeling#467
• Fix bug of triclinic lattice autoset and set default nstep as 50 for relax/cell-relax/md calculations by @dyzheng in deepmodeling#473
• Fix bugs and add a new funtion in pw_distributeg_method1.cpp by @sunliang98 in deepmodeling#475
• Fix bugs in distributer by @sunliang98 in deepmodeling#478
• Fix a bug in distributer.cpp, add collect_local_pw in pw_basis.cpp by @sunliang98 in deepmodeling#479
• Fix a bug for gamma only by @Qianruipku in deepmodeling#483
• Fix: sometimes multi core test will fail. Temporary solvation for that from Qianruipku by @dyzheng in deepmodeling#501
• Fix: Adjust the order of sticks on each core and fix a bug. by @sunliang98 in deepmodeling#506
• Fix a bug & add Makefile.gnu by @Qianruipku in deepmodeling#507
• Fix: use valgrind to test the memory problems by @Qianruipku in deepmodeling#509
• Fix: update MD dump & fix issue #497 by @YuLiu98 in deepmodeling#511
• Fix: modify freedom calculation to fix issue #497 by @YuLiu98 in deepmodeling#519
• Fix MD bug and added TDDFT documentation by @dyzheng in deepmodeling#539
• Fix some bugs in Issue and added some documentation by @dyzheng in deepmodeling#546
• Fix timer for stress_func_ewa and force_stress function by @dyzheng in deepmodeling#547
• Fix 2 time log bug by @dyzheng in deepmodeling#561
• Deepks : some bug fixes; pull from develop branch by @wenfei-li in deepmodeling#573
• Fix: vdwd3_parameter segment fault by @dyzheng in deepmodeling#583
• Fix: modify the usage of random numbers in MD to fix bug in issue #595 by @YuLiu98 in deepmodeling#596
• Fix Stress nondiagonal elements errors and changed ralated reference results in tests/integrate by @dyzheng in deepmodeling#615
• Fix : ABACUS uses more FFT grids than QE proposed by @Qianruipku in deepmodeling#614
• Fix : ABACUS outputs "Nan" when "nbspline" is set to 0 or 1. by @Qianruipku in deepmodeling#623
• Fix: Try to find GoogleTest locally before downloading. by @caic99 in deepmodeling#621
• Fix : compiler #644 error when LIBXC=ON by @dyzheng in deepmodeling#651
• Fix: assertion bug in class matrix by @pxlxingliang in deepmodeling#660
• Fix: pseudopotenital "Al.pz-vbc.UPF" not recognized by @sunliang98 in deepmodeling#649
• Fix: compile error with deepks caused by unincluded timer.h by @maki49 in deepmodeling#666
• fix: change github managed runner and AWS EC2 runner to self-hosted r… by @Unboundwill in deepmodeling#704
• Fix: add testing back by @caic99 in deepmodeling#706
• Fix: remove unneeded parallel header for tool_quit. by @caic99 in deepmodeling#703
• Fix: add #ifdef __MPI in codes related to MPI by @lyb9812 in deepmodeling#696
• Fix: add changes for serial version by @lyb9812 in deepmodeling#712
• Fix: add changes for serial version by @lyb9812 in deepmodeling#718
• Fix #736: memory free by wrong index by @caic99 in deepmodeling#738
• Fix add #ifdef __MPI in codes related to MPI by @lyb9812 in deepmodeling#743
• Fix: add changes for serial version by @lyb9812 in deepmodeling#755
• Fix GTest found condition typo. by @caic99 in deepmodeling#775
• Fix #586 : modify threshold of weight of occupation from 1.0e-8 to 1.0e-14 by @dyzheng in deepmodeling#779
• Fix: add output of realspace pw-wavefunction in ienvelope after lcao calculation by @maki49 in deepmodeling#794
• Fix : calculate dos_smearing without reading DOS first by @wenfei-li in deepmodeling#796
• Fix: Update from abacusmodeling/abacus-develop : 1, openmp for LCAO; 2, restart with PlusU; 3, out_hs for all k-points by @dyzheng in #816 #770
• Fix: Symmetry debug when input structure is not the best symmetric system by @dyzheng in deepmodeling#800
• Fix : support both element magnetization and atomic magnetization for initial setting in STRU file by @dyzheng in deepmodeling#818
• Fix Makefile conflict by Peize Lin in deepmodeling#819
• Fix: modify snap_psialpha by @maki49 in #13
• Fix a bug in h_psi for NSPIN==4 by @Qianruipku in #14
• Fix a segfault in src_lcao/LCAO_gen_fixedH.cpp by @YuLiu98 in #17
• Fix: seems a bug in src_lcao/LCAO_gen_fixedH.cpp when multiple cores are p… by @YuLiu98 in #18
• Fix bugs in lcao-line descriptor by @maki49 in #19
• Fix: seems ok now by @maki49 in #21
• Fix: DFT+U by @80610702-git in #25
• Fix: DFT+U by @Qx80610702 in #36
• Fix: DFT+U optimization by @Qx80610702 in #39
• Fix: modify some bugs in plot-tools by @1041176461 in #53
• Fix bug of no-soc calculation with dojo soc pseudopotential files by @dyzheng in #54
• Fix bug and merged recently updates by @dyzheng in #68
• Fix: Newelpa by @pplab in #67
• Refactor: of the code by mohan by @mohanchen in #1
• Fix bug in ComplexMatrix::print() by @PeizeLin in #71
• Fix: updated scalapack_gvx by Peizelin, dyzheng fixed cmake files by @dyzheng in #75
• Fix: DFTU by @Qx80610702 in #79
• Fix bug of wfc_dm_2d.init() in Local_Orbital_Charge::allocate_gamma() by @PeizeLin in #81
• Fix: edit code part of README.md; change name test.0.dat to orb_matrix.0.dat by @wszhang in #87
• Fix: Modify the solution of the HR, SR sparse matrix output by @jingan-181 in #91
• Fix: 1. In opt_orb_pytorch_dpsi, fix bug by @PeizeLin in #92
• Fix: change elpa set handle so it will only call once not in every ion step by @pplab in #94
• Fix: modify plot-tools by @1041176461 in #104
• Fix compiler error for last PR, set rigid threshold for occupations by @dyzheng in #111
• Fix: 1. add file_name in namespace HS_Matrix by @PeizeLin in #112
• Fix: DFTU restart by @Qx80610702 in #114

New Contributors

• @amcadmus made their first contribution in deepmodeling#1
• @1041176461 made their first contribution in deepmodeling#13
• @Liu-RX made their first contribution in deepmodeling#93
• @Qianruipku made their first contribution in deepmodeling#110
• @wenfei-li made their first contribution in deepmodeling#122
• @denghuilu made their first contribution in deepmodeling#134
• @caic99 made their first contribution in deepmodeling#140
• @Asuna981002 made their first contribution in deepmodeling#215
• @lyb9812 made their first contribution in deepmodeling#234
• @ZhouGD2000 made their first contribution in deepmodeling#249
• @sunliang98 made their first contribution in deepmodeling#316
• @Chentao168 made their first contribution in deepmodeling#339
• @ouqi0711 made their first contribution in deepmodeling#617
• @Unboundwill made their first contribution in deepmodeling#704
• @hongriTianqi made their first contribution in deepmodeling#469
• @pxlxingliang made their first contribution in deepmodeling#468
• @mohanchen made their first contribution in #1
• @80610702-git made their first contribution in #2
• @Qianruipku made their first contribution in #4
• @maki49 made their first contribution in #8
• @YuLiu98 made their first contribution in #16
• @Qx80610702 made their first contribution in #36
• @LiuXiaohui123321 made their first contribution in #47
• @pplab made their first contribution in #60
• @wszhang made their first contribution in #86