v3.9.0.19

What's Changed

Feature

• [Feature] Allow using multiple nodes to caculate on DSP hardware by @Critsium-xy in deepmodeling#6708
• Feature: add xc output info by @linpeize in deepmodeling#6715

Fix

• Add iostream include to cusolver.h by @ieiue in deepmodeling#6696
• Fix the search radius for calculating angular momentum matrices by @maki49 in deepmodeling#6705
• Fix: fix a bug caused by intel compiler by @dzzz2001 in deepmodeling#6703
• [Fix]An Intel Build test for abacus with PEXSI support(PART II) by @ZhouXY-PKU in deepmodeling#6707
• Fix: Bug in EXX PW, nspin=2 due to wrong k-point index by @Flying-dragon-boxing in deepmodeling#6721
• Update Cereal URL in FindCereal.cmake by @ZhouXY-PKU in deepmodeling#6722
• Update LibRI URL in FindLibRI.cmake to use codeload for fetching by @kluonj in deepmodeling#6723
• Fix: Fix coverage test by @sunliang98 in deepmodeling#6725

Refactor

• Remove GlobalC::dftu by @mohanchen in deepmodeling#6694
• Reducing the size of esolver_ks_lcao by @mohanchen in deepmodeling#6697
• Refactor&Feature: Package some parameters in DeePKS for simplification & update HR precalc output. by @ErjieWu in deepmodeling#6706
• Changed the positions of the template class declarations in rdmft_tools.cpp by @ZhouXY-PKU in deepmodeling#6712
• [Refactor] Using a INPUT parameter to adjust dsp cards count by @Critsium-xy in deepmodeling#6717
• Refactor: Support RT-TDDFT EDM calculation in Tensor by @AsTonyshment in deepmodeling#6726

Doc

• Toolchain and docs modification by @QuantumMisaka in deepmodeling#6718
• modify the description of the BFGS parameter by @19hello in deepmodeling#6710

Version Update

• update version to v3.9.0.19 by @19hello in deepmodeling#6720

Full Changelog: deepmodeling/abacus-develop@v3.9.0.18...v3.9.0.19

LTSv3.10.1

Bug Fix:

• add check and update code format in exx by @linpeize in deepmodeling#6244
• add exx nscf file check by @linpeize in deepmodeling#6289
• fix bug in Pseudopot_upf::set_empty_element() by @linpeize in deepmodeling#6424
• Cherry-picked #5775 to resolve the single-precision version error. by @zgn-26714 in deepmodeling#6418
• Fix: DFT+U nscf calculation of nspin=1 and output onsite.dm with out_chg>=0 by @dyzheng in deepmodeling#6550
• Fix: stress error with nscf by @dyzheng in deepmodeling#6556
• fix: the Nan value when rho is negative in ELF by @pxlxingliang in deepmodeling#6574
• cherry-pick #6233: Resolve MPI communication issue (R coordinate mismatch problem during sparse matrix generation) by @zgn-26714 in deepmodeling#6555
• refactor: output the latest structure to STRU_NOW.cif in relax/cell-relax by @pxlxingliang in deepmodeling#6587
• Fix: screen output redundant by @dyzheng in deepmodeling#6621
• Fix: do not overwrite the input k-point weights in ibz_kpoint by @maki49 in deepmodeling#6552
• Update supported shorthand names of xc functionals from develop branch by @ahxbcn in deepmodeling#6629
• Fix: Use B3LYP does not enter Exx loop by @ahxbcn in deepmodeling#6663
• fix the input parameter in examples/spin_polarized/ATOM/INPUT by @pxlxingliang in deepmodeling#6661
• Add: D3 zero-damping parameters for PBEsol (issue#6646) (#6660) by @dyzheng in deepmodeling#6670
• Fix the wrong HF Coulomb at nspin=2 by @maki49 in deepmodeling#6672
• Fix nspin=2 bug in write_Vxc by @maki49 in deepmodeling#6702

Performance:

• Feature: Implement cal_force_op for sincos parallel by @jieli-matrix in deepmodeling#6265
• Removed the temporary variable DMRGint_full when transitioning from 2D block parallelism to serial in Hcontainer. by @zgn-26714 in deepmodeling#6487
• Removed the temporary variable hRGintCd when transitioning from 2D block parallelism to serial in Hcontainer. by @zgn-26714 in deepmodeling#6488
• Added the serial version incorporating code changes from #6487 and #6488. by @zgn-26714 in deepmodeling#6511
• Fixed memory leaks and output bugs according to #6515 and #6518. by @zgn-26714 in deepmodeling#6585
• cherry-pick #6392 to support GPU version of cal_force_cc under LCAO basis set by @zgn-26714 in deepmodeling#6583
• Refactor: decrease memory cost of get_s (#5979) by @dyzheng in deepmodeling#6627
• Feature: add use_k_continuity method for initializing psi with PW base by @dyzheng in deepmodeling#6724

Build

• [LTS] update toolchain version to 202502 by @QuantumMisaka in deepmodeling#6203
• CI & CD : Trigger devcontainer build for LTS branches and tags by @jieli-matrix in deepmodeling#6210
• 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 deepmodeling#6584
• [LTS] cherry-pick toolchain-202503 update to LTS by @QuantumMisaka in deepmodeling#6630
• [LTS][develop][Toolchain] fix elpa-gpu installation problem in toolchain 202503 by @QuantumMisaka in deepmodeling#6631
• [LTS] Version update to v3.10.1 by @dyzheng in deepmodeling#6651
• Fix: update dockerfile to install LTS version by @dyzheng in deepmodeling#6666

Full Changelog: deepmodeling/abacus-develop@LTSv3.10.0...v3.10.1

v3.9.0.18

What's Changed

Feature

• Feature: EXX PW supports k-point parallelism by @Flying-dragon-boxing in deepmodeling#6648
• Feature: EXX PW supports a ecut different from ecutrho by @Flying-dragon-boxing in deepmodeling#6650
• Feature: D3 zero-damping parameters for PBEsol (issue#6646) by @kirk0830 in deepmodeling#6660
• Add new blas/lapack interfaces by @Cstandardlib in deepmodeling#6658

Fix

• Fix: include elecstate_lcao in edm.cpp by @ZhouXY-PKU in deepmodeling#6644
• Fix: fix declarations of some BLAS and LAPACK functions. by @dzzz2001 in deepmodeling#6637
• Fix: remove rwork from ssyevx function declaration by @kluonj in deepmodeling#6647
• Fix: set the maximal cutoff radius of orbital as the lower bound of search_radius in neighboring search tasks carried in out_mat_l by @kirk0830 in deepmodeling#6653
• Fix: Add template disambiguator for certain Tensor access in ESolver_KS_LCAO_TDDFT by @AsTonyshment in deepmodeling#6678
• Fix: Fix the compilation error of unit tests under source_base by @sunliang98 in deepmodeling#6679
• Fix compilation error on Sunway by @Critsium-xy in deepmodeling#6683
• Fix: Resolve the compilation error in the Intel oneAPI 2025.3 container. by @sunliang98 in deepmodeling#6677
• Fix DM in PEXSI by @mohanchen in deepmodeling#6689
• [Fix]An Intel Build test for abacus with PEXSI support(PART I) by @ZhouXY-PKU in deepmodeling#6688

Refactor

• Refactor: refactor stress_ewa by @dzzz2001 in deepmodeling#6669
• Refactor: RT-TDDFT ESolver ESolver_KS_LCAO_TDDFT by @AsTonyshment in deepmodeling#6668
• Refactor: Simplify functions in sparse_format. by @ErjieWu in deepmodeling#6606
• Refactor: Modify the call to Parallel_Orbital in RT-TDDFT and remove unnecessary code in ctrl_output_td by @AsTonyshment in deepmodeling#6674
• Refactor: change the readin directory of deepks_projdm.dat by @ErjieWu in deepmodeling#6673
• Refactor energy-density matrix in RT-TDDFT to replace raw ScaLAPACK and BLAS calls with ScalapackConnector and BlasConnector interfaces by @AsTonyshment in deepmodeling#6687
• Remove DM from elecstate by @mohanchen in deepmodeling#6675
• Update ESolver, simplify the ESolver_KS_LCAO class by @mohanchen in deepmodeling#6636

Test

• Test: Add an integrate test for out_chg under OFDFT. by @sunliang98 in deepmodeling#6640
• Test: Fix two bugs of test scripts by @sunliang98 in deepmodeling#6642
• Test: Fix a bug about MKL_SCALAPACK in CMakeLists.txt by @sunliang98 in deepmodeling#6645

Doc

• Doc: Fix a minor LaTeX rendering issue of parameter td_ttype in doc by @AsTonyshment in deepmodeling#6692

New Contributors

• @kluonj made their first contribution in deepmodeling#6647
• @ieiue made their first contribution in deepmodeling#6690

Full Changelog: deepmodeling/abacus-develop@v3.9.0.17...v3.9.0.18

v3.9.0.17

What's Changed

Feature

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

Fix

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

Refactor

• Refactor: Use namespace instead of class for LapackConnector by @Cstandardlib in deepmodeling#6581
• Add an interface for psi in esolver_ks_pw by @mohanchen in deepmodeling#6599
• Delete update_pot() in ESolver by @mohanchen in deepmodeling#6614
• Refactor ESolver continues, I move charge mixing codes to module_charge by @mohanchen in deepmodeling#6616
• remove vector in bfgs and remove const number by @19hello in deepmodeling#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 deepmodeling#6617
• Refactor: Unify standard/generalized eig driver of LAPACK by @Cstandardlib in deepmodeling#6610
• Refactor: move Exx_Abfs::Abfs_Index to Element_Basis_Index by @linpeize in deepmodeling#6622
• Update ESolver psi and delete some gint codes by @mohanchen in deepmodeling#6619
• Refactor: remove old gint module code by @dzzz2001 in deepmodeling#6635

Test

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

Doc

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

Version Update

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

New Contributors

• @MoseyQAQ made their first contribution in deepmodeling#6603

Full Changelog: deepmodeling/abacus-develop@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 deepmodeling#6548
• [Feature] TD-OFDFT by @lyb9812 in deepmodeling#6538
• Add subspace diagonalization for orthogonal input by @Cstandardlib in deepmodeling#6559
• Performance: Optimizing EXX PW memory usage by calculating potential on the fly by @Flying-dragon-boxing in deepmodeling#6560
• Feature: add ABFS_ORBITAL and ABFS_JLES_ORBITAL in class Exx_Opt_Orb by @linpeize in deepmodeling#6561

Fix

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

Refactor

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

Version Update

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

New Contributors

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

Full Changelog: deepmodeling/abacus-develop@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 deepmodeling#6490

Fix

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

Refactor

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

Test

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

Docs

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

Version Update

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

New Contributors

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

Full Changelog: deepmodeling/abacus-develop@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 deepmodeling#6479
• Feature: Add deepks_out_base to support simultaneous output of numpy files of base and target functionals by @xuan112358 in deepmodeling#6483
• Feature: support NVTX profiling via timer_enable_nvtx flag by @wangtianxiang in deepmodeling#6495

Fix

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

Refactor

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

Tests&Docs

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

Perf

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

Version Updates

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

New Contributors

• @wangtianxiang made their first contribution in deepmodeling#6495

Full Changelog: deepmodeling/abacus-develop@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 deepmodeling#6445
• Fix: Fix regex pattern for extracting version in version_check.yml by @sunliang98 in deepmodeling#6446
• Toolchain intel update to fix issue #6190 by @kluophysics in deepmodeling#6451
• Fix a bug caused by libtorch>=2.6.0. by @ErjieWu in deepmodeling#6461

Refactor

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

Perf

• Perf: add cuda version of cal_force_ew by @dzzz2001 in deepmodeling#6448
• Perf: optimize cuda version of cal_force_cc by @dzzz2001 in deepmodeling#6450
• Perf: Accelerate cal_overlap in get_s calculation. by @ErjieWu in deepmodeling#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 deepmodeling#6464

Version Updates

• Update version to 3.9.0.13 by @AsTonyshment in deepmodeling#6465

New Contributors

• @Fisherd99 made their first contribution in deepmodeling#6445

Full Changelog: deepmodeling/abacus-develop@v3.9.0.12...v3.9.0.13

v3.9.0.11

What's Changed

Feature

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

Fix

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

Refactor

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

Full Changelog: deepmodeling/abacus-develop@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 deepmodeling#6375
• Fix a bug for the output information after relaxation by @mohanchen in deepmodeling#6395

Feature

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

Refactor

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

Perf

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

Version Updates

• bump version to 3.9.0.10 by @Cstandardlib in deepmodeling#6397

Full Changelog: deepmodeling/abacus-develop@v3.9.0.9...v3.9.0.10