v3.10.1

What's Changed

• [LTS] update toolchain version to 202502 by @QuantumMisaka in #6203
• CI & CD : Trigger devcontainer build for LTS branches and tags by @jieli-matrix in #6210
• add check and update code format in exx by @linpeize in #6244
• Feature: Implement cal_force_op for sincos parallel by @jieli-matrix in #6265
• add exx nscf file check by @linpeize in #6289
• fix bug in Pseudopot_upf::set_empty_element() by @linpeize in #6424
• Cherry-picked #5775 to resolve the single-precision version error. by @zgn-26714 in #6418
• Removed the temporary variable DMRGint_full when transitioning from 2D block parallelism to serial in Hcontainer. by @zgn-26714 in #6487
• Removed the temporary variable hRGintCd when transitioning from 2D block parallelism to serial in Hcontainer. by @zgn-26714 in #6488
• Added the serial version incorporating code changes from #6487 and #6488. by @zgn-26714 in #6511
• Fix: DFT+U nscf calculation of nspin=1 and output onsite.dm with out_chg>=0 by @dyzheng in #6550
• cherry-pick #6233: Resolve MPI communication issue (R coordinate mismatch problem during sparse matrix generation) by @zgn-26714 in #6555
• Fix: stress error with nscf by @dyzheng in #6556
• fix: the Nan value when rho is negative in ELF by @pxlxingliang in #6574
• Fixed memory leaks and output bugs according to #6515 and #6518. by @zgn-26714 in #6585
• refactor: output the latest structure to STRU_NOW.cif in relax/cell-relax by @pxlxingliang in #6587
• cherry-pick #6392 to support GPU version of cal_force_cc under LCAO basis set by @zgn-26714 in #6583
• Cherry-pick #6337 to resolve the issue where the LTS branch doesn't compile on CUDA Version >= 12.9 (issue #6443). by @zgn-26714 in #6584
• Fix: screen output redundant by @dyzheng in #6621
• Fix: do not overwrite the input k-point weights in ibz_kpoint by @maki49 in #6552
• Refactor: decrease memory cost of get_s (#5979) by @dyzheng in #6627
• Update supported shorthand names of xc functionals from develop branch by @ahxbcn in #6629
• [LTS] cherry-pick toolchain-202503 update to LTS by @QuantumMisaka in #6630
• [LTS][develop][Toolchain] fix elpa-gpu installation problem in toolchain 202503 by @QuantumMisaka in #6631
• [LTS] Version update to v3.10.1 by @dyzheng in #6651

Full Changelog: LTSv3.10.0...v3.10.1

v3.9.0.17

What's Changed

Feature

• [Feature] Add current dependent potential for TD-OFDFT by @lyb9812 in #6593
• [Feature] Add NEP as esolver (Useful information to know that NEP has been interfaced with ABACUS) by @MoseyQAQ in #6603
• Toolchain 202503 Version Update by @QuantumMisaka in #6615
• [Feature] Add float copy function in blas_connector by @Critsium-xy in #6625

Fix

• Update update_cell.cpp to avoid numerical precision error issues. by @ZhouXY-PKU in #6594
• Fix: Resolve the output of E_bandgap by @sunliang98 in #6590
• Fix the unmatched timer tick of DiagoIterAssist::diag_subspace by @Cstandardlib in #6598
• Fix: Fix cal_bandgap for parallelism of k-points and band. by @sunliang98 in #6602
• [develop][Toolchain] fix elpa-gpu installation problem in toolchain by @QuantumMisaka in #6632
• [Toolchain] Fix AOCL linking problem and other ver-202503 patch by @QuantumMisaka in #6623
• Fix a output bug when using MPI in DeePKS. by @ErjieWu in #6626
• fix relax_method parameter bug by @19hello in #6605

Refactor

• Refactor: Use namespace instead of class for LapackConnector by @Cstandardlib in #6581
• Add an interface for psi in esolver_ks_pw by @mohanchen in #6599
• Delete update_pot() in ESolver by @mohanchen in #6614
• Refactor ESolver continues, I move charge mixing codes to module_charge by @mohanchen in #6616
• remove vector in bfgs and remove const number by @19hello in #6613
• Update initialization of pw_wfc in esolver_ks.cpp, also some old gint has been deleted, E_bandgap has been changed to E_gap(k), struct efermi has been changed to Efermi by @mohanchen in #6617
• Refactor: Unify standard/generalized eig driver of LAPACK by @Cstandardlib in #6610
• Refactor: move Exx_Abfs::Abfs_Index to Element_Basis_Index by @linpeize in #6622
• Update ESolver psi and delete some gint codes by @mohanchen in #6619
• Refactor: remove old gint module code by @dzzz2001 in #6635

Test

• Modify BFGS test code by @19hello in #6575
• Test: Fix the script for testing deepks_bandgap>1. by @ErjieWu in #6604

Doc

• Docs: Update documentation of dft_functional by @ahxbcn in #6591

Version Update

• Update version to 3.9.0.17. by @ZhouXY-PKU in #6638

New Contributors

• @MoseyQAQ made their first contribution in #6603

Full Changelog: v3.9.0.16...v3.9.0.17

v3.9.0.16

What's Changed

Feature

• [Feature] Adapt ABACUS to newest version of mtblas and mtfft by @Critsium-xy in #6548
• [Feature] TD-OFDFT by @lyb9812 in #6538
• Add subspace diagonalization for orthogonal input by @Cstandardlib in #6559
• Performance: Optimizing EXX PW memory usage by calculating potential on the fly by @Flying-dragon-boxing in #6560
• Feature: add ABFS_ORBITAL and ABFS_JLES_ORBITAL in class Exx_Opt_Orb by @linpeize in #6561

Fix

• Fix the errors related to the "atomicAdd" function when building with libtorch-gpu. by @ZhouXY-PKU in #6551
• Fix: Fix the errors in building abacus with libtorch-gpu by @sunliang98 in #6554
• Fix: EXX PW GPU by @Flying-dragon-boxing in #6564
• Fix: restore out_chg for OFDFT by @sunliang98 in #6570
• Fixed DFT-1/2 memory bug and added integration testing for DFT-1/2. by @Wuming-HUST in #6573
• [Fix] Fix problems in the latest develop version causing compilation error on DSP hardware. by @Critsium-xy in #6577

Refactor

• Refactor: rename dngvd op by @Cstandardlib in #6542
• Move some output information out of ESolver_KS_PW, not an easy task, actually. by @mohanchen in #6541
• Refactor: rename dngvd files by @Cstandardlib in #6543
• Removed the temporary variable hr_Gint_full_ when transitioning from 2D block parallelism to serial in Hcontainer (develop) by @zgn-26714 in #6510
• change BFGS name and make lattice_change_cg and ions_move_cg shorter by @19hello in #6517
• Make Esolver simpler by @mohanchen in #6557
• Make ESolver simpler again by @mohanchen in #6565
• Clean and Reconstruct ESolver --- 3rd time by @mohanchen in #6567
• Update DeePKS and do some reconstructions by @mohanchen in #6576
• The United Connector of LAPACK by @Cstandardlib in #6579

Version Update

• Update version.h by @Critsium-xy in #6580

New Contributors

• @ZhouXY-PKU made their first contribution in #6551

Full Changelog: v3.9.0.15...v3.9.0.16

v3.9.0.15

What's Changed

Feature

• Feature: add DFT-1/2 and shell DFT-1/2, only support PW esolvers_ks_pw. (Useful information to support DFT-1/2 method with pw basis set) by @Wuming-HUST in #6490

Fix

• Fix : add overlap output for deepks_out_freq_elec by @xuan112358 in #6505
• Fix: correct an output in LR hsolver by @maki49 in #6503
• fix: psi error for large system by @dyzheng in #6501
• Fix a minor bug in v_xc timer by @AsTonyshment in #6514
• Fix: fix output bug by @dzzz2001 in #6518
• Fix: fix memory leak in gint module by @dzzz2001 in #6515
• Fix: replace fflush with flush by @dzzz2001 in #6521
• Fix: Plug memory leak in dav_subspace by @Cstandardlib in #6532

Refactor

• Refactor: change cal_proj() to cal_mul() in Exx_Opt_Orb by @linpeize in #6506
• Refactor: EXX PW Code Structure by @Flying-dragon-boxing in #6431
• [Refactor] Move module_fft to source_base by @Critsium-xy in #6508
• Refactor: Simplify EXX related code in ESolver_KS_PW by @Flying-dragon-boxing in #6530
• Move some codes out of esolver_fp by @mohanchen in #6527
• 1. Improve output accuracy of Exx_Opt_Orb by @linpeize in #6509
• Update output formats, prepare for ABACUS 3.11 version by @mohanchen in #6522
• Add some timers related to FFT by @mohanchen in #6537

Test

• Tests: Update DeePKS UT to make sure it covers some checks. by @ErjieWu in #6480
• Tests: Activate PW/GPU test for out_wfc_pw by @Cstandardlib in #6523

Docs

• docs: Added keyword descriptions for the DFT-1/2 method. by @Wuming-HUST in #6528

Version Update

• Bump version to v3.9.0.15 by @Cstandardlib in #6540

New Contributors

• @Wuming-HUST made their first contribution in #6490

Full Changelog: v3.9.0.14...v3.9.0.15

v3.9.0.14

What's Changed

New feature

• Feature: Add support for ML EXX in training script. by @sunliang98 in #6479
• Feature: Add deepks_out_base to support simultaneous output of numpy files of base and target functionals by @xuan112358 in #6483
• Feature: support NVTX profiling via timer_enable_nvtx flag by @wangtianxiang in #6495

Fix

• Fix: Name conflict in pyabacus. by @ErjieWu in #6466
• Fix: Value error of vdrpre in DeePKS. by @ErjieWu in #6476
• Fix: resolve compile error with USE_ELPA=OFF + BUILD_TESTING=ON and switch to nvtx3 headers when CUDA_VERSION >= 12090 by @wangtianxiang in #6497
• [Bug] Fix dsp compilation error by @Critsium-xy in #6499
• Fix: Fix crash in Debug build with multi-GPU due to forced cudaSetDevice(0) by @wangtianxiang in #6498

Refactor

• Delete useless codes in SIAB directory by @mohanchen in #6467
• Refactor: remove the INPUTw input script and transfer parameters to INPUT (SIAB refactor 1/3) by @kirk0830 in #6475
• add output information about device count by @dzzz2001 in #6484
• Update out_dmk and out_dmr by @mohanchen in #6481
• [Refactor] Move hardware initializer out from esolver code by @Critsium-xy in #6494
• Build(deps): Bump actions/setup-python from 5 to 6 by @dependabot[bot] in #6492
• Removed the temporary variable DMRGint_full when transitioning from 2D block parallelism to serial in Hcontainer(develop) by @zgn-26714 in #6489

Tests&Docs

• Test: Add test for out_alllog to ensure the output log filenames are correct by @AsTonyshment in #6482

Perf

• Perf: Optimize Davidson by fusing operators, offloading CPU computation to GPU, and reducing memory transfers by @wangtianxiang in #6493

Version Updates

• Update version to 3.9.0.14. by @ErjieWu in #6504

New Contributors

• @wangtianxiang made their first contribution in #6495

Full Changelog: v3.9.0.13...v3.9.0.14

v3.9.0.13

What's Changed

Fix

• fix some bugs and optimize out_struc in rpa by @Fisherd99 in #6445
• Fix: Fix regex pattern for extracting version in version_check.yml by @sunliang98 in #6446
• Toolchain intel update to fix issue #6190 by @kluophysics in #6451
• Fix a bug caused by libtorch>=2.6.0. by @ErjieWu in #6461

Refactor

• Build(deps): Bump actions/checkout from 4 to 5 by @dependabot[bot] in #6444
• Build(deps): Bump actions/upload-pages-artifact from 3 to 4 by @dependabot[bot] in #6456
• update SIAB codes by @mohanchen in #6462

Perf

• Perf: add cuda version of cal_force_ew by @dzzz2001 in #6448
• Perf: optimize cuda version of cal_force_cc by @dzzz2001 in #6450
• Perf: Accelerate cal_overlap in get_s calculation. by @ErjieWu in #6460
• Perf: cuSOLVER supports parallel solving of multiple k-point matrices (Useful information to know how to use different GPUs to diagonalize matrices from different k points) by @dzzz2001 in #6464

Version Updates

• Update version to 3.9.0.13 by @AsTonyshment in #6465

New Contributors

• @Fisherd99 made their first contribution in #6445

Full Changelog: v3.9.0.12...v3.9.0.13

v3.9.0.12

What's Changed

Feature

• Feature: output symmetry information for LibRPA by @maki49 in #6435
• Feature&Fix: Correct implementation of length-gauge electric fields and ionic forces in RT-TDDFT​ (Useful information for fixed-bug version of rt-TDDFT) by @AsTonyshment in #6441

Fix

• Fix: dav_subspace for uspp by @YuLiu98 in #6428
• Fix: Fix calculation type inconsistency across MPI ranks, so that the log file names are correct when out_alllog = 1 by @AsTonyshment in #6437
• Fix the misleading annotation of soc_lambda by @maki49 in #6438

Perf

• Perf: add cuda support for cal_force_loc by @dzzz2001 in #6427

Version Updates

• Update VERSION to 3.9.0.12 by @sunliang98 in #6442

Full Changelog: v3.9.0.11...v3.9.0.12

v3.9.0.11

What's Changed

Feature

• Feature: EXX PW GPU Support by @Flying-dragon-boxing in #6407

Fix

• Fix CUDA warning by including internal header file device_functions.h that is not allowed by @Cstandardlib in #6399
• Fix warnings in *_mixing.h by partially overridden by @Cstandardlib in #6401
• Fix control flow of occNum_func in rdmft_tools to include default value control flow by @Cstandardlib in #6403
• Fix: fix exx_gamma_extrapolation error in MPI by @Flying-dragon-boxing in #6404
• Fix rt-tddft crash by @ESROAMER in #6410
• Remove blas/lapack_connector.h that are not referenced in test by @Cstandardlib in #6413
• Fix: Numerical error in pyabacus. by @ErjieWu in #6414
• Fix: wrong name in cuda "lapack" interface by @Flying-dragon-boxing in #6411
• fix bug in Pseudopot_upf::set_empty_element() by @linpeize in #6423

Refactor

• Clean dependency: remove headers scalapack_connector that are not actually referenced by @Cstandardlib in #6396
• Remove unreferenced blas_connector.h header by @Cstandardlib in #6398
• Remove lapack_connector.h that are not referenced by @Cstandardlib in #6400
• Refactor: changed cereal url with codeload by @kluophysics in #6408

Full Changelog: v3.9.0.10...v3.9.0.11

v3.9.0.10

What's Changed

Fix

• Fix: Fix memory leak introduced by new gint module by @dzzz2001 in #6375
• Fix a bug for the output information after relaxation by @mohanchen in #6395

Feature

• Feature: Implement Xu-Wang-Ma KEDF by @sunliang98 in #6359
• Print eigenvalues for all k-points in running log when kpar > 1 by @lanshuyue in #6367
• Uploading hybrid gauge tddft by @ESROAMER in #6369
• Feature: Support linear combination of coulomb_param for EXX PW by @Flying-dragon-boxing in #6371
• Add use sw and fix Floating point exception by @A-006 in #6372
• Feature: support the output of matrix representation of symm_ops by @kirk0830 in #6390
• Feature: Output real space wavefunction and partial charge density when device=gpu by @AsTonyshment in #6391

Refactor

• [Refactor] Move module_parameter to source_io. Reorganize source_lcao by @Critsium-xy in #6358
• Refactor: the initialization scheme in LRI_CV by @1041176461 in #6363
• Refactor: Remove redundant Input_para from ESolver Class by @sunliang98 in #6370
• refactor Exx_Opt_Orb by @linpeize in #6378
• Refactor: Optimize RT-TDDFT dipole moment output by @AsTonyshment in #6393
• [Refactor] Rename grid to module_grid and genelpa to module_genelpa by @Critsium-xy in #6386
• [Refactor] Move module_lr to source_lcao and add a new folder module_external in source_base by @Critsium-xy in #6388
• Improve md calculation stress output in running log by @lanshuyue in #6366
• Update the output formats of rt-TDDFT by @mohanchen in #6381
• Update the outputs of geometry relaxation by @mohanchen in #6387

Perf

• Perf: support GPU version of cal_force_cc with LCAO basis by @dzzz2001 in #6392

Version Updates

• bump version to 3.9.0.10 by @Cstandardlib in #6397

Full Changelog: v3.9.0.9...v3.9.0.10

v3.9.0.9

What's Changed

Feature

• Feature&Doc&Tests: Support for deepks_v_delta=-1&-2 by @ErjieWu in #6245
• Add deepks_out_freq_elec for outputting deepks labels during electronic steps by @xuan112358 in #6325
• Feature: long-range corrected hybrid functionals implementation with Spencer-Alavi truncation Coulomb potential by @1041176461 in #6351

Fix

• Fix: reinterpret_cast bug for c10::complex. by @ErjieWu in #6321
• Reformat running log, delete 'printe' command in INPUT and fix the output eigenvalue information issue by @mohanchen in #6326
• Fix: skip mix_dmr after the last iteration by @dzzz2001 in #6331
• Fix: Fix Compile Error on CUDA Version > 12.9 by @Flying-dragon-boxing in #6337
• Fix: Fix calculation type inconsistency across MPI ranks, so that the log file names are correct when out_alllog = 1 by @AsTonyshment in #6356
• Fix: Add MPI synchronization for ekb band energy tensor, and now GPU CI/CD test case 07_NO_EDM_TDDFT_GPU is functional again by @AsTonyshment in #6354

Refactor

• change Exx_Info_Global::coulomb_param from unordered_map to map (Do not recommend using unordered_map, which has defects in C++11) by @linpeize in #6318
• change INPUT exx_ for linear combination of coulomb_param by @linpeize in #6316
• [Refactor] Rename module_basis to source_basis || module_cell to source_cell by @Critsium-xy in #6319
• Refactor: release the limit (<150) on length of comment lines of INPUT by @kirk0830 in #6329
• Refactor: clean Davidson code, remove deprecated overlap matrix scc related code by @Cstandardlib in #6330
• [Refactor] Rename module_elecstate and module_psi and module_hamilt_pw by @Critsium-xy in #6334
• Remove INPUT parameter nbands_istate and unify the naming of real space wave function and partial charge density by @AsTonyshment in #6336
• new gint module (This is a big PR that replaces old integral codes) by @dzzz2001 in #6296
• [Refactor] Rename module_md, module_relax, module_hamilt_lcao and module_io by @Critsium-xy in #6340
• [Refactor] Move module_ri to source_lcao/module_ri and module_rdmft to source_lcao/module_rdmft and correct some documents by @Critsium-xy in #6344
• Refactor: new ccp param framework by @1041176461 in #6350
• Refactor: Refactor KEDF management in ESolver_OF by @sunliang98 in #6349
• [Refactor] Improve type safety with std::complex by @kluophysics in #6346
• [Refactor] Rename module_tddft and hamilt_ofdft and hamilt_stodft and hamilt_pwdft by @Critsium-xy in #6353
• Remove useless and outdated write_psi_r_1 interface and improve related docs and examples by @AsTonyshment in #6345
• Add "#TOTAL ENERGY#" after each ion step by @mohanchen in #6342

Full Changelog: v3.9.0.8...v3.9.0.9