v3.7.4

What's Changed

Feature

• Feature: update LibRI v0.2.0 by @PeizeLin in deepmodeling#4830
• Feature: support control on precison of charge cube output by @kirk0830 in deepmodeling#4958
• Feature: Add diago_dav_subspace module to pyabacus by @a1henu in deepmodeling#4883
• Feature: output T(k) by @jinzx10 in deepmodeling#4982

Fix

• Fix an EXX bug with out_mat_hs2 by @maki49 in deepmodeling#4956
• fix bug in catching properties for out_eband_terms by @maki49 in deepmodeling#4962
• Fix: Fix the I/O problem of Rappe pseudopotential caused by the change of mesh. by @sunliang98 in deepmodeling#4973
• Fix: do not always output HexxR but only for NSCF by @maki49 in deepmodeling#4994
• Fix: enable scf_ene_thr for EXX outer loop by @maki49 in deepmodeling#4993
• Fix compile warnings about after_scf by @maki49 in deepmodeling#4996

Refactor

• Refactor: rescale vel to temperature when read in vel by @YuLiu98 in deepmodeling#4953
• Refactor: reset_diag_ethr && cal_hsolve_error func in hsolver by @haozhihan in deepmodeling#4940
• Refactor: Remove Dependency on Custom Class const_nums in david by @Cstandardlib in deepmodeling#4950
• Refactor: update charge extra to accelerate md by @YuLiu98 in deepmodeling#4954
• Refactor: Remove the inheritance relationship between hsolverLCAO/hsolverLIP and hsolver by @haozhihan in deepmodeling#4960
• Refactor: remove template in Chebyshev by @Qianruipku in deepmodeling#4972
• Performance: heterogeneous operator of npw loop in force_cc. by @grysgreat in deepmodeling#4978

Tools

• Toolchain : libcomm version update by @QuantumMisaka in deepmodeling#4966
• add elpa gpu in docker cuda image by @goodchong in deepmodeling#4980

• update version by @pxlxingliang in deepmodeling#5001

New Contributors

• @a1henu made their first contribution in deepmodeling#4883

Full Changelog: v3.7.3...v3.7.4

v3.7.3

What's Changed

Feature

• (for development) support general realspace projection onto PW basis: SphericalBesselTransformer-based-FourierTransformation by @kirk0830 in deepmodeling#4864
• Support outputting partial charge densities for different k-points and spins separately when using PW basis set by @AsTonyshment in deepmodeling#4829
• automatically use gpu if possible by @caic99 in deepmodeling#4826
• enable SCF can converge if SCF reach a chosen energy threshold by @WHUweiqingzhou in deepmodeling#4898
• enable multi-k calculation for CUDA version of module_gint by @dzzz2001 in deepmodeling#4839
• stop abacus manually according to the keyword in EXIT by @YuLiu98 in deepmodeling#4822

Doc

• real spherical harmonics and basis ordering clarified by @jinzx10 in deepmodeling#4922
• SchmidtOrth in david by @Cstandardlib in deepmodeling#4855

Fix

• Fix a bug in stress op that could cause errors in OpenMP multithreading calculations. by @grysgreat in deepmodeling#4932
• Fix bug due to the forgotten fix_gamma in writing eband terms by @maki49 in deepmodeling#4934
• Fix bug in add_HexxR at nspin=4 by @maki49 in deepmodeling#4893
• Fix the issue of mete-vlocal not being initialized. by @A-006 in deepmodeling#4933
• Fix the issue of some timer instances not being closed, resulting in incorrect time statistics by @AsTonyshment in deepmodeling#4939
• Incorrect negative signs in length gague RT-TDDFT by @AsTonyshment in deepmodeling#4871
• Revert "Move the cal_nnrg file and modify the variable length. (#4886)" by @A-006 in deepmodeling#4921
• a possible bug when dir is auto by @Qianruipku in deepmodeling#4948
• avoid nan in the output of time percentage by @pxlxingliang in deepmodeling#4857
• avoid the redundant file-reading and remove the useless output in write_Vxc by @maki49 in deepmodeling#4902
• correct the behavior of profile1d function in cube_manipulator.py by @kirk0830 in deepmodeling#4892
• dcu error in pw_force calculation by @grysgreat in deepmodeling#4786
• delete the unexpected debug info during scf by @kirk0830 in deepmodeling#4936
• error with DFTU force&stress with NSPIN=4 by @dyzheng in deepmodeling#4825
• fix the bug induced by pseudo_dir and orbital_dir default value by @Qianruipku in deepmodeling#4881
• improve the experience of using molden.py postprocessing tool by both developer and user by @kirk0830 in deepmodeling#4942
• reference to parameter instead of global variable in tool functions in DiagoDavid by @Cstandardlib in deepmodeling#4873

Perf

• optimize the construction of HexxR in NSCF by @maki49 in deepmodeling#4952
• use openmp to accelerate fvnl_dbeta_gamma.cpp by @dzzz2001 in deepmodeling#4814

Refactor

• Add heterogeneous parallel code for the stress loc module. by @grysgreat in deepmodeling#4854
• Continue to move the deepks output files into the OUT folder by @xuan112358 in deepmodeling#4924
• Heterogeneous parallel acceleration hsolver-pw force_scc. by @grysgreat in deepmodeling#4759
• Make Hsolver_sdft a local variable in hamilt_to_density function by @Qianruipku in deepmodeling#4941
• Move pseudo::set_pseudo to Pseudopot::complete_default. by @sunliang98 in deepmodeling#4811
• Move the cal_nnrg file and modify the variable length. by @A-006 in deepmodeling#4886
• Relate to PEXSI-related changes caused by refactor #4767 by @Flying-dragon-boxing in deepmodeling#4858
• Remove INPUT class by @Qianruipku in deepmodeling#4815
• Replace Esolver_OF::mu_ with efermi. by @sunliang98 in deepmodeling#4849
• Replace the pointers in pseudo and Pseudopot_upf with std::vector. by @sunliang98 in deepmodeling#4862
• Use lambda expressions to reduce if conditions. by @grysgreat in deepmodeling#4828
• Use pointers instead of function calls in OpenMP by @A-006 in deepmodeling#4827
• add cal_becp-like example for radial projector-involving PW operators development by @kirk0830 in deepmodeling#4887
• change HsolverPW call manner by @haozhihan in deepmodeling#4795
• change hsolver-lcao call manner in SpinConstrain by @haozhihan in deepmodeling#4946
• change hsolver-lip call manner by @haozhihan in deepmodeling#4931
• change hsolver_lcao call manner by @haozhihan in deepmodeling#4929
• change the order of initializing member variables by @kirk0830 in deepmodeling#4865
• discourage part of the use of c-style array in psi initializer by @kirk0830 in deepmodeling#4866
• merge after_scf by @YuLiu98 in deepmodeling#4889
• move set_is_occupied func from hsolver to elecstate by @haozhihan in deepmodeling#4847
• remove pelec frome hsolverpw solve func by @haozhihan in deepmodeling#4846
• remove do_after_converge by @YuLiu98 in deepmodeling#4910
• remove function mult_psi_DM and mult_psi_DM_new by @dzzz2001 in deepmodeling#4926
• remove pes from hsolver by @haozhihan in deepmodeling#4861
• remove the inheritance of HSolverLR by @maki49 in deepmodeling#4917
• remove uncessary interfaces in module_io by @YuLiu98 in deepmodeling#4835
• remove useless values in Hsolverpw by @haozhihan in deepmodeling#4875
• replace dsytrf & dsytri & gemv by dsysv in Broyden_mixing by @WHUweiqingzhou in deepmodeling#4842

Tools

• Toolchain 202402 by @QuantumMisaka in deepmodeling#4945
• support molden file generation from ABACUS LCAO calculation via NAO2GTO by @kirk0830 in deepmodeling#4937

Full Changelog: deepmodeling/abacus-develop@v3.7.2...v3.7.3

v3.7.2

Feature

• Feature: LR-TDDFT by @maki49 in deepmodeling#4472
• Feature: enable multiple species in LJ by @YuLiu98 in deepmodeling#4659
• Feature : Add deepks_v_delta, which can help to train DeepKS model with loss term about Hamiltonian, psi and band by @xuan112358 in deepmodeling#4594
• Feature: nspin=2 LR-TDDFT solving singlet/triplet by @maki49 in deepmodeling#4710
• Feature: read a slice of bands from WFC_NAO files & enable custom close-to-HOMO nocc for LR by @maki49 in deepmodeling#4691
• Feature: Support calculation of multi-k point band-decomposed charge density under LCAO basis by @AsTonyshment in deepmodeling#4698
• Feature: output vacuum level when output electrostatic potential by @YuLiu98 in deepmodeling#4799
• Feature: write band energy of T, VL, VNL, Hartree and XC terms separately by @maki49 in deepmodeling#4805
• Feature: Partial function heterogeneous parallel acceleration of force/stress_cc. by @grysgreat in deepmodeling#4555
• Add normalization procedure for partial charge in multi-k calculations when if_separate_k=1 by @AsTonyshment in deepmodeling#4724
• Feature: support k-parallelism diagonalization in lcao basis by @hongriTianqi in deepmodeling#4650
• update out_dos_lcao of '2' for output PDOS by @Chentao168 in deepmodeling#4782

CI

• test: add an option to set thread number in Autotest.sh by @pxlxingliang in deepmodeling#4668
• Test: Unit test for diago_lapack, add a build test and update the document by @Critsium-xy in deepmodeling#4610
• Test: add ccache installation step to cuda.yml by @dzzz2001 in deepmodeling#4688
• test: to make test fail when execute catch_properties.sh failed by @pxlxingliang in deepmodeling#4700
• test: correct the inputs in /examples by @pxlxingliang in deepmodeling#4717
• Test: add return value for mock in tests to suppress compile warning by @Cstandardlib in deepmodeling#4775

Perf

• Perf: optimize function grad_rl_sph_harm by @dzzz2001 in deepmodeling#4671
• Perf: optimize function pow in module_gint by @dzzz2001 in deepmodeling#4680
• Perf: optimize force calculation in module_gint (Useful information about how to take advantages of data locality to improve the code efficiency) by @dzzz2001 in deepmodeling#4727

Fix

• Fix MKL problem in pyabacus example ex_s_rotate.py by @maki49 in deepmodeling#4669
• Fix a possible compile error in module_lr/lr_spectrum.cpp by @maki49 in deepmodeling#4672
• Fix the problematic logic in catch_properties.sh induced by #4472 by @maki49 in deepmodeling#4678
• Fix the exx-md/relax bug induced by LM refactor by @maki49 in deepmodeling#4686
• Fix: change C++14 codes to C++11 by @Qianruipku in deepmodeling#4682
• Fix the missing EXX operator and minor refactor in LR-HSE by @maki49 in deepmodeling#4696
• Fix: fix a typo related to pexsi in fedm_gamma.cpp by @Flying-dragon-boxing in deepmodeling#4702
• Fix the bug causing incorrect Berry phase calculations under the pw basis. by @jingan-181 in deepmodeling#4704
• Fix: error of non-diagonal nonlocal pseudopotential with LCAO by @dyzheng in deepmodeling#4705
• Fix: replace part of GlobalV::var by parameter by @Qianruipku in deepmodeling#4706
• Fix: memory leak of basis set in david by @Cstandardlib in deepmodeling#4731
• Fix: replace most of bare pointers with weak/unique_ptr in module_lr to prevent memory leak (Useful information about how to use smart pointers in C++11)) by @maki49 in deepmodeling#4720
• Fix: DeePKS MD calculation restart by DMK and fixed the lack of DeePKS tests by @dyzheng in deepmodeling#4605
• Fix: eliminate compilaton error due to the #define private public macro in all unittests by @kirk0830 in deepmodeling#4733
• Fix: no Fail of read_input_serial_test.cpp by @Qianruipku in deepmodeling#4749
• Fix: Fix the memory leak cause by kbeta in read_pp.cpp by @sunliang98 in deepmodeling#4758
• Fix: fix a memory leak in module_gint by @dzzz2001 in deepmodeling#4721
• Fix: consider fractional electron number by @Qianruipku in deepmodeling#4770
• Fix: eliminate the implicit type conversion when calculating number of electrons of system and repair bessel_nao_rcut behavior by @kirk0830 in deepmodeling#4788
• Fix a memory leak in LR constructor by @maki49 in deepmodeling#4793
• Fix bugs in deepks_v_delta by @xuan112358 in deepmodeling#4780
• fix: wrong use of bessel_nao_rcut by @Qianruipku in deepmodeling#4792
• Fix the incorrect calculation of partial charge for multi-k-points under both PW and LCAO when symmetry is turned on by @AsTonyshment in deepmodeling#4803

Refactor

• Refactor: adjust cif file output by @hongriTianqi in deepmodeling#4584
• Refactor: remove EXX in LM and finally remove LM by @maki49 in deepmodeling#4679
• Refactor: remove comm_2D from Parallel_2D (Useful Information: BLACS encapsulates MPI and maintains its own internal data structure for MPI communicators) by @jinzx10 in deepmodeling#4658
• delete redundant setting in STRU by @Satinelamp in deepmodeling#4689
• Refactor: replace most of input varibles by parameter by @Qianruipku in deepmodeling#4693
• Refactor david: transitionally replace the Psi-type variables basis and psi by @Cstandardlib in deepmodeling#4701
• Refactor david: remove HamiltPW::sPsi inside DiagoDavid by @Cstandardlib in deepmodeling#4708
• Refactor: reorganized HSolverPW<T, Device>::solve function in HSolverPW by @haozhihan in deepmodeling#4675
• Refactor: Remove useless variables from read_pp.h. by @sunliang98 in deepmodeling#4711
• Remove redundant code about david in hsolver by @Cstandardlib in deepmodeling#4713
• Refactor: separate parallel_comm from parallel_global by @haozhihan in deepmodeling#4715
• Refactor ESolver, separate out some functions that will be moved to other places later. by @mohanchen in deepmodeling#4812
• Refactor: enable const md_para as md_line passing parameter by @YuLiu98 in deepmodeling#4808
• Refactor david: complete removal of Psi and Hamilt datatypes by @Cstandardlib in deepmodeling#4722
• Refactor hsolver: redesign david interface to be consistent with dav_subspace by @Cstandardlib in deepmodeling#4726
• Refactor: Remove most usage of pdiagh in hsolver_lcao.cpp by @Critsium-xy in deepmodeling#4742
• Refactor: remove the explicit use of std::make_unique use in unittest by @kirk0830 in deepmodeling#4745
• Remove init_basis_lcao from ESolver_LCAO to LCAO_domain （Useful information about how to clean up ESolver) by @mohanchen in deepmodeling#4746
• Refactor for the DeePKS module by @mohanchen in deepmodeling#4762
• Refactor david: add docs and standardize the code by @Cstandardlib in deepmodeling#4734
• Refactor: Remove usage of pdiag_parak in hsolver_lcao by @Critsium-xy in deepmodeling#4767
• Reduce the size of LCAO_deepks_torch.cpp by @mohanchen in deepmodeling#4773
• Style: add braces to avoid dangling else in module_io/restart.cpp by @Cstandardlib in deepmodeling#4774
• Refactor: refactor set_diagethr, cal_hsolerror, cal_hsolerror func in hsolver class by @haozhihan in deepmodeling#4769
• Refactor: move GPU deallocation code in david by @Cstandardlib in deepmodeling#4794
• Refactor DeepKS (the fourth one) by @mohanchen in deepmodeling#4784
• Refactor: reorder INPUT parameters by @Qianruipku in https://github.com/deepmodeling/a...

v3.7.1

CI

• Remove unused workflow by @caic99 #4512
• build docs only for main repo by @caic99 #4306

Fix

• Move Vxc output from after_scf to after_all_runners by @maki49 #4497
• Remove the dependency of write_dmr on globalV::NLOCAL by @pxlxingliang #4500
• Fix no STRU_ION_1 file output by @hongriTianqi #4506
• Fix init_Table_Spherical_Bessel with correct k & r mesh multiple by @jinzx10 #4516
• Fix the bug which SCF restart for unconverged cases by @WHUweiqingzhou #4538
• Fix compile failure of main.cpp by @Qianruipku #4638
• Fix MKL scalapack linking by @caic99 #4644
• Fix DeePKS MD/Relax/Cell-relax calculation convergence by @dyzheng #4575
• Fix oneAPI runtime error when build with libtorch by @caic99 #4613
• Fix esolver.cpp by @pxlxingliang #4612
• Fix misunderstanding absolute path as annotation by @Qianruipku #4629
• Fix missing head of running.log by @Qianruipku #4630
• Fix the memory problem in berryphase by @pxlxingliang #4631
• Fix wrong running_*.log by @Qianruipku #4648
• Fix MKL finding problem in pyabacus by @maki49 #4656
• Fix some minor security risks with ModuleESolver::init_esolver() by @PeizeLin #4590
• Fix some minor security risks with ModuleIO::read_wfc_nao by @PeizeLin #4558
• Address the atomicAdd error by @denghuilu #4234
• Fix cusolver error under multi-k situation by @dzzz2001 #4278
• Fix makefile cannot compile tests in module_pw by @Qianruipku #4270
• Fix orb_matrix file is not safely written/renamed by @kirk0830 #4299
• Fix the bug in dav gpu code and add more integrate test for GPU by @haozhihan #4265

Refactor

• Remove pdiagh pointer and redundant code by @Cstandardlib #4520
• Change nkstot_ibz and kvec_d_ibz from members into local variables by @maki49 #4515
• Remove some variables from LCAO_Matrix class by @WHUweiqingzhou #4519
• Remove BasedOnStyle: Microsoft from clang-format by @haozhihan #4522
• Remove the useless loc in veff by @pxlxingliang #4532
• Removal of ORB_table_phi by @jinzx10 #4503
• Remove check_structure() from UnitCell by @sunliang98 #4499
• Remove some members from LCAO_Matrix class by @WHUweiqingzhou #4546
• Replace the interface of out_dm by using DensityMatrix.DMK instead of loc.DM by @pxlxingliang #4509
• Remove initDiagh function in hsolver by @Cstandardlib #4527
• Fully refactored original obsolete lapack hsolver by @Critsium-xy #4581
• Separate Class diag_comm_info and Class const_nums by @haozhihan #4582
• Remove additional dependencies of parallel_reduce.h by @haozhihan #4585
• Remove Hloc, Hloc2, Sloc, Sloc2 in LCAO_Matrix by @dyzheng #4574
• Remove some variables from LCAO_Matrix class by @WHUweiqingzhou #4568
• Remove the useless variables and functions in unkOverlap_lcao by @pxlxingliang #4569
• Remove redundant Local_Orbital_Charge in class Veff and DeepKS by @PeizeLin #4572
• Use alicloud image sync by @caic99 #4567
• Fix the wrong type of ibz2bz by @maki49 #4577
• Login to use alicloud image sync by @caic99 #4573
• Fix get_S failed when smearing_method is gauss by @hongriTianqi #4571
• Correct the warning message about ntype by @pxlxingliang #4562
• Split the function into different functionalities by @A-006 #4566
• Remove module_device additional dependencies by @haozhihan #4579

• update version to 3.7.1 by @dyzheng in deepmodeling#4662

Full Changelog: v3.7.0...v3.7.1

v3.7.0

What's Changed

Feature

• Feature: add the output of energy for all esolver types in abacus.json by @pxlxingliang in deepmodeling#4413
• Feature: add command line option --check-input to check input only by @hongriTianqi in deepmodeling#4424
• Feature: support nupdown = 0.0 calculation by @hongriTianqi in deepmodeling#4425
• Feature: add function get_nbasis in class HContainer by @pxlxingliang in deepmodeling#4447
• Add INPUT parameter bands_to_print for get_wf calculation by @AsTonyshment in deepmodeling#4466

Fix

• Fix: BLACS lib in unit test by @jinzx10 in deepmodeling#4338
• Fix: report error when fr-uspp used in linear calculations by @YuLiu98 in deepmodeling#4348
• Fix: address memory leak with single precision by @denghuilu in deepmodeling#4492
• Fix: correct the dimension of wfc_k_grid for allocating memory in istate_envelope function by @kirk0830 in deepmodeling#4494
• fix the output format in aveElecStatPot.py by @xdzhu in deepmodeling#4367
• Fix: support cross-boundary structures in orbital generation by @jinzx10 in deepmodeling#4376
• Fix: matrix bug in uspp by @YuLiu98 in deepmodeling#4397
• Fix: no inversion symmetry, reset symmetry of SOC calculation to -1 by @dyzheng in deepmodeling#4375
• Fix: improve the precision according to issue#4183 by @kirk0830 in deepmodeling#4460
• Fix: remove the warning_quit when there are more than 50 basis of one atom by @kirk0830 in deepmodeling#4461
• Fix: correct function read_abacus_lowf by @kirk0830 in deepmodeling#4433
• fix: fix the incorrect usage of macro #elif by @pxlxingliang in deepmodeling#4478
• Fix: bug in mulliken output by @hongriTianqi in deepmodeling#4463

Test

• Test: fix clang-format settings by @haozhihan in deepmodeling#4382
• Test: compare the relative difference for Onsager.txt by @Qianruipku in deepmodeling#4378
• test: update the path of SR.csr in examples/matrix_hs/out_s_multik/run.sh by @pxlxingliang in deepmodeling#4352
• Test: use origin python in test.yml to support numpy by @dyzheng in deepmodeling#4383
• Test: accelerate integrate tests by @YuLiu98 in deepmodeling#4358
• Test: fix precommit failure by @caic99 in deepmodeling#4426
• test: support reading threshold from file 'threshold' in integrate test by @pxlxingliang in deepmodeling#4450
• CI: modify clang-tidy setting by @haozhihan in deepmodeling#4488
• CI: enable clang-tidy in CI by pre-commit-config by @haozhihan in deepmodeling#4384
• CI: add clang-tidy readability-braces-around-statements setting by @haozhihan in deepmodeling#4390

Perf

• Perf: Optimize hsolver GPU code (useful information of GPU optimization: __syncwarp() should be used instead of __syncthreads()) by @OldDriver233 in deepmodeling#4295
• Perf: remove unnecessary sync for cuda ops by @caic99 in deepmodeling#4361
• Perf: reduce data transmission in the GPU code of module_gint by @dzzz2001 in deepmodeling#4356
• Perf: use less memory and optimize performance to calculate force and stress in pw base by @dyzheng in deepmodeling#4047

Docs

• doc: correct the typo in input-main.md by @pxlxingliang in deepmodeling#4423
• Docs: add docs for --version and --check-input by @hongriTianqi in deepmodeling#4428

Refactor

• Refactor: redesign the constructor and member variables of davsubspace class by @haozhihan in deepmodeling#4330
• Update before_all_runners in ESolver by @mohanchen in deepmodeling#4334
• Add and Remove some functions in klist.h etc by @Haerxile in deepmodeling#4257
• Update write_potential and "others" function in ESolver by @mohanchen in deepmodeling#4336
• Update the 'calculation' description in the documents and fix a small bug in elecstate_energy.cpp, update set_force and set_stress in LCAO_matrix by @mohanchen in deepmodeling#4340
• refactor: separate the print_psi from wfc_2d_to_grid and remove the invalid call by @pxlxingliang in deepmodeling#4268
• refactor: remove the usused LOC in getForceStress by @pxlxingliang in deepmodeling#4343
• Modify the average electrostatic potential script （Useful Information：How to plot electrostatic potential） by @xdzhu in deepmodeling#4350
• Refactor: replace cudamalloc and cudafree with cuda_mem_wrapper by @dzzz2001 in deepmodeling#4347
• Refactor: Remove DiagoIterAssist dependencies in DiagoDavid by @Cstandardlib in deepmodeling#4346
• CI: add pre-commit.ci to apply clang-format and clang-tidy fixes by @caic99 in deepmodeling#4225
• Using the standard CUDA <<<...>>> syntax to avoid compilation errors. by @LiuXiaohui123321 in deepmodeling#4362
• Refactor: add alternatives to functions LOWF::gamma_file and LOWF::allocate_k by @kirk0830 in deepmodeling#4331
• Refactor: change R_index in class AtomPair to type ModuleBase::vector3<int> by @DylanWRh in deepmodeling#4243
• Refactor: remove Kubo-Greenwood and DOS functions from esolver by @Qianruipku in deepmodeling#4355
• Add header file when using memset() function to avoid compi… by @LiuXiaohui123321 in deepmodeling#4380
• Refactor: replace pointer to Diago_DavSubspace with object by @Cstandardlib in deepmodeling#4386
• Refactor: delete some useless files in module_psi/kernel/ folder by @haozhihan in deepmodeling#4391
• bug: warning_quit when reading WFC file failed. by @pxlxingliang in deepmodeling#4388
• Refactor istate_charge.cpp using new DensityMatrix class by @AsTonyshment in deepmodeling#4392
• Refactor: remove unused class Output_Interface by @hongriTianqi in deepmodeling#4394
• Update LCAO_matrix and related functions and delete LCAO_gen_fixedH by @mohanchen in deepmodeling#4400
• Add several warning quits in DensityMatrix and Gint when parameters are not initialized by @AsTonyshment in deepmodeling#4389
• delete 31 double arrays in LCAO_matrix, add a new class named force_stress_arrays.h used in force and stress calcualtions by @mohanchen in deepmodeling#4407
• Refactor: Initial removal of Hamilt from diag_once func in Davsubspace by @haozhihan in deepmodeling#4398
• Refactor: Mulliken output codes with more flexible io interfaces by @hongriTianqi in deepmodeling#4359
• Refactor: extracted transpose parameter checking routine of gemm/v by @OldDriver233 in deepmodeling#4279
• Adding comments and modifying properties in the PW module by @DoctorDra in deepmodeling#4405
• Refactor: remove useless function from wavefunc by @Qianruipku in deepmodeling#4408
• Refactor: move snap_psibeta_half_tddft to module_tddft by @jinzx10 in deepmodeling#4414
• Refactor: Initial removal of psi::Psi<T, Device> from Diago_DavSubspace by @haozhihan in deepmodeling#4416
• Use Vector to replace new and delete in gint，spilt gint_tools and change Makefile,remove ORB in gint by @A-006 in deepmodeling#4353
• Refactor: 1. change "enum calculation_type" to "enum class calculation_type" for safety by @PeizeLin in deepmodeling#4319
• Refactor: delete some variables of LCAO_Matrix by @WHUweiqingzhou in deepmodeling#4415
• refactor: output sparse DMR by Output_HContainer instead of output_dm1.h/cpp by @pxlxingliang in deepmodeling#4374
• Refactor: replace pointer to Diago classes with object by @Cstandardlib in deepmodeling#4409
• Build: disable build libm by default by @caic99 in https://github.com/deepmodeling/a...

v3.6.5

What's Changed

Feature

• Feature : set deepks_equiv as input variable by @wenfei-li in deepmodeling#4195
• Feature: Input and output vector potential in tddft calculation by @ESROAMER in deepmodeling#4173
• Feature: a better looking of SCF iteration information on screen by @kirk0830 in deepmodeling#4185
• Feature : printing initial charge density by @wenfei-li in deepmodeling#4254

Fix

• Fix: address the atomicAdd error by @denghuilu in deepmodeling#4234
• Fix: replace cal_stress in GPU relax calculation，use NUM_STREAM in INPUT file and fix memory leak in force calculation by @A-006 in deepmodeling#4200
• Fix: add one whitespaces between each column of scf stdout by @kirk0830 in deepmodeling#4252
• Fix: fix the bug in dav gpu code and add more integrate test for GPU by @haozhihan in deepmodeling#4265
• Fix: makefile cannot compile tests in module_pw by @Qianruipku in deepmodeling#4270
• Fix: fix cusolver error under multi-k situation by @dzzz2001 in deepmodeling#4278
• Fix: present orb_matrix file is not safely written/renamed by @kirk0830 in deepmodeling#4299

Perf

• Perf: split code_gen.cpp to reduce compilation time by @dzzz2001 in deepmodeling#4210
• Perf: optimize single-process performence of cusolver by @dzzz2001 in deepmodeling#4191
• Perf: optimize single-process performence of cusolver by @dzzz2001 in deepmodeling#4191
• Perf: Incorporate OpenMP in the force and rho computations on the GPU by @dzzz2001 in deepmodeling#4280
• Perf: optimize psir_dot function in gint_rho_gpu.cu by @dzzz2001 in deepmodeling#4326

Refactor

• Refactor: Remove unused function Gint_Gamma::vl_grid_to_2D and related variables by @DylanWRh in deepmodeling#4229
• Refactor: rename diago_blas to diago_scalapack by @haozhihan in deepmodeling#4233
• Refactor: Modify class BaseMatrix by @DylanWRh in deepmodeling#4239
• Refactor: remove all globalV in diago_david by @haozhihan in deepmodeling#4211
• Refactor: simplified Parallel_2d interface by @jinzx10 in deepmodeling#4237
• Refactor: Replace modify the functions form cu files to cpp files by @A-006 in deepmodeling#4245
• Refactor: Encapsulation of K_point modules by @jwsyzy in deepmodeling#4240
• Refactor LCAO force: merge gamma and k by @maki49 in deepmodeling#4263
• Refactor: Remove Unused chg_extrap = dm INPUT Parameter Code by @AsTonyshment in deepmodeling#4285
• Refactor: Remove redundant function and modify comments in the PW module by @yang2022i in deepmodeling#4271
• Refactor: eliminate most use of LOWF instance in esolver - step 1 by @kirk0830 in deepmodeling#4273
• Refactor Separate the coupled GPU task functions. by @A-006 in deepmodeling#4281
• Refactor: Improve the parallel part of the K-point module by @jwsyzy in deepmodeling#4289
• Refactor: delete GlobalV::CURRENT_SPIN in code by @dyzheng in deepmodeling#4301
• Refactor: removal of GlobalC::UOT by @jinzx10 in deepmodeling#4322

Test

• Test: Modify the input file of examples/interface_wannier90 to run the Wannier90 interface correctly. by @jingan-181 in deepmodeling#4236
• test: modify the script to read energy from running_wcf_xx.log in example/bsse by @pxlxingliang in deepmodeling#4259
• CI: build docs only for main repo by @caic99 in deepmodeling#4306

Doc

• Docs: Doxygen Documentation Deployment by @jinzx10 in deepmodeling#4264

Full Changelog: v3.6.4...v3.6.5

v3.6.4

What's Changed

Doc

• correct the description of angle1 and angle2 in stru.md by @pxlxingliang in deepmodeling#4213

Feature

• loading equivariant deepks model by @wenfei-li in deepmodeling#4137

Feature

• Add PEXSI Support for Gamma Only LCAO Calculation by @Flying-dragon-boxing in deepmodeling#3561
• compute module_gint by GPU by @dzzz2001 in deepmodeling#4109
• enable uspp in upf100 format by @YuLiu98 in deepmodeling#4151
• enhance PSI Constructor: Lower Peak Device Memory Usage by @denghuilu in deepmodeling#4154
• set OpenMP thread num to a proper default value by @caic99 in deepmodeling#3943

Fix

• add ModuleBase::timer::tick("Symmetry","analy_sys"); by @PeizeLin in deepmodeling#4221
• address single precision error of dcu by @denghuilu in deepmodeling#4201
• default and force set symmetry=0 with efield by @maki49 in deepmodeling#4209
• enable out_mat_r in nscf calculation by @dyzheng in deepmodeling#4084
• fix HR output in tddft by @ESROAMER in deepmodeling#4150
• fix add-Hexx condition and remove the redundant OperatorEXX in NSCF by @maki49 in deepmodeling#4186
• fix compiling failure in CI test by @Critsium-xy in deepmodeling#4198
• fix intel compiler warnings by @denghuilu in deepmodeling#4166
• fix wrong output of S(k) in TDDFT calculation by @AsTonyshment in deepmodeling#4148
• memory: modify hpsi interface in diagH_subspace_init func by @haozhihan in deepmodeling#4167
• recover the behavior of print_tau for ase interface by @kirk0830 in deepmodeling#4197
• revert "Test: supplementary use of Memory::record to record memory (#4129) by @dyzheng in deepmodeling#4189
• various matrix elements calculations in orbital generation by @jinzx10 in deepmodeling#3940
• wrong memory record in vkb by @dyzheng in deepmodeling#4206

Refactor

• SphericalBesselTransformer cleanup by @jinzx10 in deepmodeling#4152
• Update ESolver by @mohanchen in deepmodeling#4157
• clean up BLACS initialization in Parallel_2D by @jinzx10 in deepmodeling#4207
• more light-weighted formatter library by @kirk0830 in deepmodeling#4114
• optimize cast_memory_op by @denghuilu in deepmodeling#4160
• refactor psi::memory namespace and add module_device in module_base by @haozhihan in deepmodeling#4141
• remove template on relax_driver by @hongriTianqi in deepmodeling#4172
• replace GlobalC in module_gint by @A-006 in deepmodeling#4164

Test

• supplementary use of Memory::record to record memory by @Religious-J in deepmodeling#4129
• zdot_real_op (and some other math ops) benchmark on cpu by @Critsium-xy in deepmodeling#3840

New Contributors

• @Flying-dragon-boxing made their first contribution in deepmodeling#3561
• @Religious-J made their first contribution in deepmodeling#4129

Full Changelog: v3.6.3...v3.6.4

v3.6.3

What's Changed

Feature

• Feature : descriptors for equivariant DeePKS by @wenfei-li in deepmodeling#3894
• Feature : reading and writing of h(r) and dm(r) in npz format by @wenfei-li in deepmodeling#4066
• Feature: write local-XC and EXX part of band(orbital) energy along with the XC matrix by @maki49 in deepmodeling#4013
• Feature: add device error check for functions within device.cpp by @denghuilu in deepmodeling#4106
• Improve output of H and S matrices: output matrices when the self-consistent iteration steps reach scf_nmax, even if the charge density doesn't converge. by @LiuXiaohui123321 in deepmodeling#4147

Docs

• Docs: add docs about parameter symmetry by @WHUweiqingzhou in deepmodeling#4073
• Docs: remove extra ``` by @caic99 in deepmodeling#4133
• Docs: delay release of deltaspin due to bugs by @hongriTianqi in deepmodeling#4146

Fix

• Fix: use std::abs() instead of abs() by @WHUweiqingzhou in deepmodeling#4076
• Add a warning quit when parameters do not match in read_wfc_nao.cpp by @AsTonyshment in deepmodeling#4087
• Fix: remove non-used pointer in Gint by @maki49 in deepmodeling#4009
• Fix: dcu cmake compilation error by @denghuilu in deepmodeling#4097
• Fix: add some hint about error by @WHUweiqingzhou in deepmodeling#4100
• Fix: solve the convergence problem of E value in dav_subspace method by @haozhihan in deepmodeling#4052
• Fix: bug of plot-tools for nspin=2 and shift=True case by @1041176461 in deepmodeling#4116
• Fix: No warning is given if KPT is ill set by @Luc1anoo in deepmodeling#4134

Refactor

• Refactor istate_charge.cpp to reduce dependence on other modules by @AsTonyshment in deepmodeling#4086
• Refactor: optimized cubic spline by @jinzx10 in deepmodeling#4081
• Replace “lm->paraV” with “paraV” to simpifier parameters by @A-006 in deepmodeling#4110

Build & Test

• Test: increase the time limit of CI test by @WHUweiqingzhou in deepmodeling#4098
• fix: pin the version of intel mpi to 2021.11 by @pxlxingliang in deepmodeling#4105
• CI: modify CUDA test by @dzzz2001 in deepmodeling#4083
• Build: pin Intel MPI version to avoid performance degradation by @caic99 in deepmodeling#4065
• CI: update runner config by @caic99 in deepmodeling#4088
• CI: build images with tags on self-hosted runner by @caic99 in deepmodeling#4089
• CI: fix the incorrect argument order in Autotest.sh by @dzzz2001 in deepmodeling#4118

New Contributors

• @Luc1anoo made their first contribution in deepmodeling#4134
• @LiuXiaohui123321 made their first contribution in deepmodeling#4147

Full Changelog: v3.6.2...v3.6.3

v3.6.2

Feature

• output times for lambda inner loop by @hongriTianqi in deepmodeling#3982
• output mag force in spin constraint calculation by @hongriTianqi in deepmodeling#4037
• add pw_diag_ndim parameter to adjust efficiency for users by @haozhihan in deepmodeling#3998

Fix

• fix issue 3985 about dcu compiling by @haozhihan in deepmodeling#3986
• bug in plot-tools by @1041176461 in deepmodeling#3990
• remove the dependence of EXX on RPA by @maki49 in deepmodeling#3969
• remove parameter_pool.cpp in CMakeLists.txt by @WHUweiqingzhou in deepmodeling#3983
• bug of out_band when kpar > 1 by @Qianruipku in deepmodeling#3963
• multiple memory leak and array access out of bound by @caic99 in deepmodeling#3997
• memory leak in tddft by @caic99 in deepmodeling#4012
• tddft memory leak by @caic99 in deepmodeling#4020
• some variables from pointers to vector by @AmengFromCDH in deepmodeling#3977
• pointers to vectors by @DylanWRh in deepmodeling#3980
• new-delete with stl::vector in H_Ewald_pw.cpp by @QztOc07 in deepmodeling#3996
• pointers to vectors in bessel_basis.cpp by @Fisheory in deepmodeling#3993
• output final mag instead of initial mag in STRU_ION_D by @WHUweiqingzhou in deepmodeling#4044
• add a check_rho() to avoid negative charge density by @WHUweiqingzhou in deepmodeling#4053

Test and Docs

• case test for noncolin force by @hongriTianqi in deepmodeling#4048
• update cuda tests by @caic99 in deepmodeling#4032
• add some docs by @WHUweiqingzhou in deepmodeling#4039
• update clang-tidy config by @caic99 in deepmodeling#4010
• format CMakeLists.txt using cmake_format by @caic99 in deepmodeling#4014
• update version by @pxlxingliang in deepmodeling#4061
• add docs about using MPI in docker. by @grysgreat in deepmodeling#4060

New Contributors

• @QztOc07 made their first contribution in deepmodeling#3996

Full Changelog: v3.6.1...v3.6.2

v3.6.1

What's Changed

Feature

• Add INPUT parameter bands_to_print for LCAO basis set by @AsTonyshment in deepmodeling#3934
• Add a new Davidson iteration method called subspace davidson for pw basis by @haozhihan in deepmodeling#3903
• Enable 'calculation=test_memory" function again by @mohanchen in deepmodeling#3919
• add force and stress output for noncollinear calculation with soc by @hongriTianqi in deepmodeling#3933
• add so-called U-Ramping method to improve DFTU convergence by @WHUweiqingzhou in deepmodeling#3890
• read and write Hexx(R) in CSR format by @maki49 in deepmodeling#3727

Fix

• Bug when kpar > 1, nspin=2, and cell-relax by @Qianruipku in deepmodeling#3957
• Fix mistakes in TDDFT docs by @ESROAMER in deepmodeling#3841
• Fix the hexadecimal output in MD with OFDFT by @sunliang98 in deepmodeling#3896
• Initialize an int variable "nrotkm" in klist.cpp by @randomname23333 in deepmodeling#3908
• Initialize variable "no_use_c4" in bessel_basis.cpp by @Fisheory in deepmodeling#3910
• Initialized some variables in projgen.cpp by @Haerxile in deepmodeling#3905
• Update bessel_basis.cpp by @bot10032 in deepmodeling#3911
• array overreach in psi2rho of uspp by @YuLiu98 in deepmodeling#3961
• change the unit of decay gradient by @hongriTianqi in deepmodeling#3826
• compiling warning in veff_lcao.cpp by @dyzheng in deepmodeling#3901
• delete an extra bracket by @WHUweiqingzhou in deepmodeling#3863
• dos plot for nspin=2 by @1041176461 in deepmodeling#3928
• fix a bug in get_dmk_vector() and make some refactor of get-function by @WHUweiqingzhou in deepmodeling#3893
• initial the file : source/module_ri/RI_2D_Comm.cpp and ABF_Construct by @RobertRainbow in deepmodeling#3898
• initialize some variables by @DylanWRh in deepmodeling#3846
• initialize some variables by @Esperanzalukas in deepmodeling#3904
• initialize some variables by @yang2022i in deepmodeling#3917
• initialize variables by @Zjhjunhao in deepmodeling#3887
• initialized winput::imp_pao = 0 in winput.cpp by @charches in deepmodeling#3897
• llk_initialization of read_atoms.cpp by @Luckken21 in deepmodeling#3900
• memory record for wrapper data in HContainer by @dyzheng in deepmodeling#3962
• potentially uninitialized variables in calculation by @OldDriver233 in deepmodeling#3834
• some variables initialized by @AmengFromCDH in deepmodeling#3858

CI

• Mirror the repository to Gitee by @njzjz-bot in deepmodeling#3952

Docs

• A clearer notification for the easy installation part by @flinky-ai in deepmodeling#3871
• Update description for ESolver by @mohanchen in deepmodeling#3828
• update the default recommended requirements for conda by @caic99 in deepmodeling#3924

Perf

• Improve the performence of dav-subspace method in pw basis by @haozhihan in deepmodeling#3953
• use converged occupation matrix for initial DFTU calculation in MD calculation by @dyzheng in deepmodeling#3837

Refactor

• Improve the C++ code quality by @mohanchen in deepmodeling#3945
• Keep updating esolver and related source files by @mohanchen in deepmodeling#3853
• LCAO refactor step 4 by @mohanchen in deepmodeling#3921
• Refactor LCAO code Step 3 by @mohanchen in deepmodeling#3914
• Refactor LCAO step 2 by @mohanchen in deepmodeling#3874
• Refactoring LCAO codes. by @mohanchen in deepmodeling#3860
• Remove direct references to GlobalV related to function read_cube. by @Cstandardlib in deepmodeling#3824
• Update ORB_atomic.cpp by @aFlyingOctopus in deepmodeling#3835
• Update berryphase.cpp by @Pureorangeade in deepmodeling#3876
• Vector instead of New, changed by Linbo Cao by @RobertRainbow in deepmodeling#3975
• change namespace A::B{} to namespace A{namespace B{}} by @PeizeLin in deepmodeling#3960
• exchange some pointers into vectors by @Zjhjunhao in deepmodeling#3965
• replace with vector by @jwsyzy in deepmodeling#3972

Test

• Save simpson test results to file by @jieli-matrix in deepmodeling#3842
• add unit test of DFTUNew and refactor some code by @dyzheng in deepmodeling#3814
• modify the precision criteria of Simpson algorithm by @jieli-matrix in deepmodeling#3849
• save precision results to file when building unit tests by @jieli-matrix in deepmodeling#3829

New Contributors

• @Cstandardlib made their first contribution in deepmodeling#3824
• @AmengFromCDH made their first contribution in deepmodeling#3858
• @OldDriver233 made their first contribution in deepmodeling#3834
• @Pureorangeade made their first contribution in deepmodeling#3876
• @flinky-ai made their first contribution in deepmodeling#3871
• @aFlyingOctopus made their first contribution in deepmodeling#3835
• @DylanWRh made their first contribution in deepmodeling#3846
• @randomname23333 made their first contribution in deepmodeling#3908
• @Haerxile made their first contribution in deepmodeling#3905
• @Luckken21 made their first contribution in deepmodeling#3900
• @Zjhjunhao made their first contribution in deepmodeling#3887
• @charches made their first contribution in deepmodeling#3897
• @Esperanzalukas made their first contribution in deepmodeling#3904
• @Fisheory made their first contribution in deepmodeling#3910
• @bot10032 made their first contribution in deepmodeling#3911
• @yang2022i made their first contribution in deepmodeling#3917
• @RobertRainbow made their first contribution in deepmodeling#3898
• @njzjz-bot made their first contribution in deepmodeling#3952
• @jwsyzy made their first contribution in deepmodeling#3972

Full Changelog: v3.6.0...v3.6.1