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@WHUweiqingzhou WHUweiqingzhou released this 27 Jun 10:05
· 166 commits to develop since this release
v3.7.0
a339356
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What's Changed

Feature

Fix

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

Test

Perf

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

Docs

Refactor

  • Refactor: redesign the constructor and member variables of davsubspace class by @haozhihan in #4330
  • Update before_all_runners in ESolver by @mohanchen in #4334
  • Add and Remove some functions in klist.h etc by @Haerxile in #4257
  • Update write_potential and "others" function in ESolver by @mohanchen in #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 #4340
  • refactor: separate the print_psi from wfc_2d_to_grid and remove the invalid call by @pxlxingliang in #4268
  • refactor: remove the usused LOC in getForceStress by @pxlxingliang in #4343
  • Modify the average electrostatic potential script （Useful Information：How to plot electrostatic potential） by @xdzhu in #4350
  • Refactor: replace cudamalloc and cudafree with cuda_mem_wrapper by @dzzz2001 in #4347
  • Refactor: Remove DiagoIterAssist dependencies in DiagoDavid by @Cstandardlib in #4346
  • CI: add pre-commit.ci to apply clang-format and clang-tidy fixes by @caic99 in #4225
  • Using the standard CUDA <<<...>>> syntax to avoid compilation errors. by @LiuXiaohui123321 in #4362
  • Refactor: add alternatives to functions LOWF::gamma_file and LOWF::allocate_k by @kirk0830 in #4331
  • Refactor: change R_index in class AtomPair to type ModuleBase::vector3<int> by @DylanWRh in #4243
  • Refactor: remove Kubo-Greenwood and DOS functions from esolver by @Qianruipku in #4355
  • Add header file when using memset() function to avoid compi… by @LiuXiaohui123321 in #4380
  • Refactor: replace pointer to Diago_DavSubspace with object by @Cstandardlib in #4386
  • Refactor: delete some useless files in module_psi/kernel/ folder by @haozhihan in #4391
  • bug: warning_quit when reading WFC file failed. by @pxlxingliang in #4388
  • Refactor istate_charge.cpp using new DensityMatrix class by @AsTonyshment in #4392
  • Refactor: remove unused class Output_Interface by @hongriTianqi in #4394
  • Update LCAO_matrix and related functions and delete LCAO_gen_fixedH by @mohanchen in #4400
  • Add several warning quits in DensityMatrix and Gint when parameters are not initialized by @AsTonyshment in #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 #4407
  • Refactor: Initial removal of Hamilt from diag_once func in Davsubspace by @haozhihan in #4398
  • Refactor: Mulliken output codes with more flexible io interfaces by @hongriTianqi in #4359
  • Refactor: extracted transpose parameter checking routine of gemm/v by @OldDriver233 in #4279
  • Adding comments and modifying properties in the PW module by @DoctorDra in #4405
  • Refactor: remove useless function from wavefunc by @Qianruipku in #4408
  • Refactor: move snap_psibeta_half_tddft to module_tddft by @jinzx10 in #4414
  • Refactor: Initial removal of psi::Psi<T, Device> from Diago_DavSubspace by @haozhihan in #4416
  • Use Vector to replace new and delete in gint，spilt gint_tools and change Makefile,remove ORB in gint by @A-006 in #4353
  • Refactor: 1. change "enum calculation_type" to "enum class calculation_type" for safety by @PeizeLin in #4319
  • Refactor: delete some variables of LCAO_Matrix by @WHUweiqingzhou in #4415
  • refactor: output sparse DMR by Output_HContainer instead of output_dm1.h/cpp by @pxlxingliang in #4374
  • Refactor: replace pointer to Diago classes with object by @Cstandardlib in #4409
  • Build: disable build libm by default by @caic99 in #4419
  • Refactor: remove the dependency of Hloc_fixedR from LCAO_Matrix. by @WHUweiqingzhou in #4434
  • refactor: remove out_wfc_flag in ElecStateLCAO by @pxlxingliang in #4438
  • Build: add possible lib name for tf by @caic99 in #4421
  • Refactor: unified two-center integration interface by @jinzx10 in #4441
  • adding a fuction in DiagoElpa by @AmengFromCDH in #4304
  • Refactor: delete some unused functions in LCAO_Matrix by @WHUweiqingzhou in #4446
  • add function get_global_row/col_size() in parallel_2d by @pxlxingliang in #4440
  • Refactor: remove GlobalV in some parallel classes by @hongriTianqi in #4445
  • Refactor: removal of ORB_gen_tables in module_hamilt_lcao and module_esolver by @jinzx10 in #4452
  • refactor: remove the useless DM_R in Gint_inout by @pxlxingliang in #4456
  • Refactor: remove the inheritance in Gint by @maki49 in #4462
  • Refactor: remove allocate_psi_init, initialize_psi by @Qianruipku in #4449
  • refactor: replace LOC.ParaV-> by orb_con.ParaV. in ESolver_KS_LCAO_TDFT by @pxlxingliang in #4465
  • delete sparse file and Optimize global memory access by @A-006 in #4467
  • Refactor: remove DiagoIterAssist<T, Device>::diagH_subspace from dav-subspace by @haozhihan in #4470
  • add cusolvermp lib to ABACUS and edit gint to adopt multicards, use for multi node multi cards by @goodchong in #4453
  • Build(deps): Bump docker/build-push-action from 5 to 6 by @dependabot in #4474
  • Refactor: remove the use of LOWF in istate_envelope by @kirk0830 in #4468
  • Refactor: remove the LOWF class from ABACUS code by @kirk0830 in #4469
  • refactor: remove LOC in istate_charge by @pxlxingliang in #4476
  • Refactor: remove dHRx_soc_sparse, dHRy_soc_sparse, dHRz_soc_sparse from LCAO_Matrix class. by @WHUweiqingzhou in #4486
  • remove the useless const for the function return of int type by @pxlxingliang in #4495
  • Refactor: remove ORB_table_beta & ORB_table_alpha and decouple center2_orb-orb & module_io from ORB_table_phi by @jinzx10 in #4485
  • version 3.7.0 by @WHUweiqingzhou in #4502

New Contributors

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

Contributors

goodchong, mohanchen, and 25 other contributors
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