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 deepmodeling#4419
• Refactor: remove the dependency of Hloc_fixedR from LCAO_Matrix. by @WHUweiqingzhou in deepmodeling#4434
• refactor: remove out_wfc_flag in ElecStateLCAO by @pxlxingliang in deepmodeling#4438
• Build: add possible lib name for tf by @caic99 in deepmodeling#4421
• Refactor: unified two-center integration interface by @jinzx10 in deepmodeling#4441
• adding a fuction in DiagoElpa by @AmengFromCDH in deepmodeling#4304
• Refactor: delete some unused functions in LCAO_Matrix by @WHUweiqingzhou in deepmodeling#4446
• add function get_global_row/col_size() in parallel_2d by @pxlxingliang in deepmodeling#4440
• Refactor: remove GlobalV in some parallel classes by @hongriTianqi in deepmodeling#4445
• Refactor: removal of ORB_gen_tables in module_hamilt_lcao and module_esolver by @jinzx10 in deepmodeling#4452
• refactor: remove the useless DM_R in Gint_inout by @pxlxingliang in deepmodeling#4456
• Refactor: remove the inheritance in Gint by @maki49 in deepmodeling#4462
• Refactor: remove allocate_psi_init, initialize_psi by @Qianruipku in deepmodeling#4449
• refactor: replace LOC.ParaV-> by orb_con.ParaV. in ESolver_KS_LCAO_TDFT by @pxlxingliang in deepmodeling#4465
• delete sparse file and Optimize global memory access by @A-006 in deepmodeling#4467
• Refactor: remove DiagoIterAssist<T, Device>::diagH_subspace from dav-subspace by @haozhihan in deepmodeling#4470
• add cusolvermp lib to ABACUS and edit gint to adopt multicards, use for multi node multi cards by @goodchong in deepmodeling#4453
• Build(deps): Bump docker/build-push-action from 5 to 6 by @dependabot in deepmodeling#4474
• Refactor: remove the use of LOWF in istate_envelope by @kirk0830 in deepmodeling#4468
• Refactor: remove the LOWF class from ABACUS code by @kirk0830 in deepmodeling#4469
• refactor: remove LOC in istate_charge by @pxlxingliang in deepmodeling#4476
• Refactor: remove dHRx_soc_sparse, dHRy_soc_sparse, dHRz_soc_sparse from LCAO_Matrix class. by @WHUweiqingzhou in deepmodeling#4486
• remove the useless const for the function return of int type by @pxlxingliang in deepmodeling#4495
• Refactor: remove ORB_table_beta & ORB_table_alpha and decouple center2_orb-orb & module_io from ORB_table_phi by @jinzx10 in deepmodeling#4485
• version 3.7.0 by @WHUweiqingzhou in deepmodeling#4502

New Contributors

• @xdzhu made their first contribution in deepmodeling#4350
• @DoctorDra made their first contribution in deepmodeling#4405
• @goodchong made their first contribution in deepmodeling#4453

Full Changelog: v3.6.5...v3.7.0