abacus-develop - v3.9.0.11

What's Changed

Feature

• Feature: EXX PW GPU Support by @Flying-dragon-boxing in https://github.com/deepmodeling/abacus-develop/pull/6407

Fix

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

Refactor

• Clean dependency: remove headers scalapack_connector that are not actually referenced by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/6396
• Remove unreferenced blas_connector.h header by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/6398
• Remove lapack_connector.h that are not referenced by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/6400
• Refactor: changed cereal url with codeload by @kluophysics in https://github.com/deepmodeling/abacus-develop/pull/6408

Full Changelog: https://github.com/deepmodeling/abacus-develop/compare/v3.9.0.10...v3.9.0.11

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Published by dyzheng 11 months ago

abacus-develop - v3.9.0.10

What's Changed

Fix

• Fix: Fix memory leak introduced by new gint module by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/6375
• Fix a bug for the output information after relaxation by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6395

Feature

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

Refactor

• [Refactor] Move moduleparameter to sourceio. Reorganize source_lcao by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/6358
• Refactor: the initialization scheme in LRI_CV by @1041176461 in https://github.com/deepmodeling/abacus-develop/pull/6363
• Refactor: Remove redundant Input_para from ESolver Class by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/6370
• refactor ExxOptOrb by @linpeize in https://github.com/deepmodeling/abacus-develop/pull/6378
• Refactor: Optimize RT-TDDFT dipole moment output by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/6393
• [Refactor] Rename grid to modulegrid and genelpa to modulegenelpa by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/6386
• [Refactor] Move modulelr to sourcelcao and add a new folder moduleexternal in sourcebase by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/6388
• Improve md calculation stress output in running log by @lanshuyue in https://github.com/deepmodeling/abacus-develop/pull/6366
• Update the output formats of rt-TDDFT by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6381
• Update the outputs of geometry relaxation by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6387

Perf

• Perf: support GPU version of calforcecc with LCAO basis by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/6392

Version Updates

• bump version to 3.9.0.10 by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/6397

Full Changelog: https://github.com/deepmodeling/abacus-develop/compare/v3.9.0.9...v3.9.0.10

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Published by dyzheng 12 months ago

abacus-develop - v3.9.0.9

What's Changed

Feature

• Feature&Doc&Tests: Support for deepksvdelta=-1&-2 by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/6245
• Add deepksoutfreq_elec for outputting deepks labels during electronic steps by @xuan112358 in https://github.com/deepmodeling/abacus-develop/pull/6325
• Feature: long-range corrected hybrid functionals implementation with Spencer-Alavi truncation Coulomb potential by @1041176461 in https://github.com/deepmodeling/abacus-develop/pull/6351

Fix

• Fix: reinterpret_cast bug for c10::complex. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/6321
• Reformat running log, delete 'printe' command in INPUT and fix the output eigenvalue information issue by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6326
• Fix: skip mix_dmr after the last iteration by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/6331
• Fix: Fix Compile Error on CUDA Version > 12.9 by @Flying-dragon-boxing in https://github.com/deepmodeling/abacus-develop/pull/6337
• Fix: Fix calculation type inconsistency across MPI ranks, so that the log file names are correct when out_alllog = 1 by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/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 https://github.com/deepmodeling/abacus-develop/pull/6354

Refactor

• change ExxInfoGlobal::coulombparam from unorderedmap to map (Do not recommend using unordered_map, which has defects in C++11) by @linpeize in https://github.com/deepmodeling/abacus-develop/pull/6318
• change INPUT exx_ for linear combination of coulomb_param by @linpeize in https://github.com/deepmodeling/abacus-develop/pull/6316
• [Refactor] Rename modulebasis to sourcebasis || modulecell to sourcecell by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/6319
• Refactor: release the limit (<150) on length of comment lines of INPUT by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/6329
• Refactor: clean Davidson code, remove deprecated overlap matrix scc related code by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/6330
• [Refactor] Rename moduleelecstate and modulepsi and modulehamiltpw by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/6334
• Remove INPUT parameter nbands_istate and unify the naming of real space wave function and partial charge density by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/6336
• new gint module (This is a big PR that replaces old integral codes) by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/6296
• [Refactor] Rename modulemd, modulerelax, modulehamiltlcao and module_io by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/6340
• [Refactor] Move moduleri to sourcelcao/moduleri and modulerdmft to sourcelcao/modulerdmft and correct some documents by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/6344
• Refactor: new ccp param framework by @1041176461 in https://github.com/deepmodeling/abacus-develop/pull/6350
• Refactor: Refactor KEDF management in ESolver_OF by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/6349
• [Refactor] Improve type safety with std::complex by @kluophysics in https://github.com/deepmodeling/abacus-develop/pull/6346
• [Refactor] Rename moduletddft and hamiltofdft and hamiltstodft and hamiltpwdft by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/6353
• Remove useless and outdated write_psi_r_1 interface and improve related docs and examples by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/6345
• Add "#TOTAL ENERGY#" after each ion step by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6342

Full Changelog: https://github.com/deepmodeling/abacus-develop/compare/v3.9.0.8...v3.9.0.9

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Published by dyzheng 12 months ago

abacus-develop - v3.9.0.8

What's Changed

Fix

• Fix: fix a bug of outmatdh by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/6283

Feature

• Add MtGemm for the nonlocalpw by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/6253
• Feature: universal customized parameterization on exchange-correlation functionals by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/6270
• Feature: add complex erf function by @1041176461 in https://github.com/deepmodeling/abacus-develop/pull/6301
• add exx nscf file check by @linpeize in https://github.com/deepmodeling/abacus-develop/pull/6288
• add writelibxcr by @linpeize in https://github.com/deepmodeling/abacus-develop/pull/6293
• Combine relaxnew with relaxold by @19hello in https://github.com/deepmodeling/abacus-develop/pull/6303
• print out geometry information during bfgs_trad relax by @lanshuyue in https://github.com/deepmodeling/abacus-develop/pull/6314

Refactor

• Reconstruct the LCAO codes for the parameter 'PARAM.inp.out_interval', enable a unified control of output information every few ionic steps. by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6272
• Update the 'gets' command and related description. Update the 'DOS' output filenames. Move some functions in 'afterallrunners' to 'afterscf'. Change 'outdm' to 'outdmk' and change 'outdm1' to 'outdmr' by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6278
• Move DeePKS printing message from screen to log file. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/6281
• Refactor: replace ENABLEDEEPKS & ENABLEMLKEDF with ENABLE_MLALGO by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/6271
• Refactor: Migrate ML KEDF Descriptor Calculation & Output to module_io by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/6287
• Refactor: Combine some checking functions in DeePKS. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/6285
• Refactor: Optimize the code structure of K_Vectors by @Flying-dragon-boxing in https://github.com/deepmodeling/abacus-develop/pull/6263
• Change examples and update DOS files, etc. by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6291
• [Refactor] Move certain files to source_main by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/6290
• refactor Exx_Info::coulomb_param for RI by @linpeize in https://github.com/deepmodeling/abacus-develop/pull/6295
• Update output filenames for PCHG by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6299
• [Refactor] Rename moduleesolver to sourceesolver by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/6300
• [Refactor] Rename modulehsolver to sourcehsolver by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/6305
• Refactor: the ccp parameters to support additional Coulomb matrix construction methods. by @1041176461 in https://github.com/deepmodeling/abacus-develop/pull/6307
• [Refactor] Rename modulebase to sourcebase by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/6311
• Refactor: change the name of keyword force_thr_ev2 to force_zero_out for clarity by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/6313
• remove deprecated INPUT exx parameters by @linpeize in https://github.com/deepmodeling/abacus-develop/pull/6317

Test

• Test: Add version check workflow for release validation by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/6273

Version Update

• Update version.h by @xuan112358 in https://github.com/deepmodeling/abacus-develop/pull/6320

New Contributors

• @lanshuyue made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/6314

Full Changelog: https://github.com/deepmodeling/abacus-develop/compare/v3.9.0.7...v3.9.0.8

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Published by dyzheng 12 months ago

abacus-develop - v3.9.0.7

What's Changed

Fix

• Fix: MPI communication errors due to inconsistent R-coordinates in sparse matrix generation​ by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/6233
• add check and update code format in exx by @linpeize in https://github.com/deepmodeling/abacus-develop/pull/6255

Feature

• Add more types bandgap of labels for deepks by @Chentao168 in https://github.com/deepmodeling/abacus-develop/pull/6226
• Feature: Support outputting partial charge and wave functions under PW basis when kpar > 1 by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/6242
• Exx ccp parameter by @linpeize in https://github.com/deepmodeling/abacus-develop/pull/6256
• Feature: Spin-polarized calculations for EXX PW by @Flying-dragon-boxing in https://github.com/deepmodeling/abacus-develop/pull/6260
• Feature: implement k continuity initialization strategy & kernel by @jieli-matrix in https://github.com/deepmodeling/abacus-develop/pull/6171

Refactor

• Update outdm and outdm1 parameters and related documents by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6237
• Update the file names controlled by the out_pot command by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6240
• Refactor&Docs: Simplify deepks_bandgap realization and add input value checks. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/6241
• Refactor: Standardize OFDFT screen output to match KSDFT format by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/6249
• Change the file names of output charge densities and kinetic energy densities by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6254
• Change 'istate.info' to 'eig.txt', add explanations for the parameter "outband" (open files eigs1.txt and eigs2.txt). In the 'afterallrunners" subroutine in SDFT, use afterallrunners from ESolverKS by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6257
• Update the output filenames of H(k), S(k), T(k) and Vxc. In addition, modify the filenames of H(R), S(R), T(R), and Vxc by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6262

Test

• Test: Rename the integrate tests of OFDFT. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/6246

Docs

• Docs: EXX PW Documents by @Flying-dragon-boxing in https://github.com/deepmodeling/abacus-develop/pull/6259

Version Updates

• Bump version v3.9.0.7 by @Flying-dragon-boxing in https://github.com/deepmodeling/abacus-develop/pull/6275

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.9.0.6...v3.9.0.7

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Published by dyzheng about 1 year ago

abacus-develop - v3.9.0.6

What's Changed

Feature

• Feature: Support cube format real-space wave function output for Plane Wave basis set by @AsTonyshment in #6217
• Update the output and readin of electronic wave functions in plane wave basis set by @mohanchen in #6223
• Update the output filenames when outwfclcao turns on by @mohanchen in #6205
• Reactor FFT format and add RAII for resource handler by @A-006 in #6156

Fix

• Fix: correct the names of ut generated temp files in std::remove func by @kirk0830 in #6208
• Fix: Replace out-dated parameter bands_to_print with out_pchg and update related codes and docs by @AsTonyshment in #6211
• Fix: Fix minor INPUT parameter abuse in get_wf CI/CD test by @AsTonyshment in #6215
• Resolve the segmentation fault occurring in the pw float implementation by @A-006 in #6130
• fix a bug, when out_chg becomes 2, the read in function fails by @mohanchen in #6235
• Fix: if restart but can't find Hexx files, warning and run as usual (automatically initialized the density) by @xuan112358 in #6194

Refactor

• Refactor: delete paw code, will add back the paw code with a better plan. by @haozhihan in #6225

Test

• [Test] Separate unit test for module_base as an example by @Critsium-xy in #6197
• [Test] Add RT-TDDFT GPU integrate tests and fix some related bugs/typos by @AsTonyshment in #6201
• [Test] Make tests in moduleio, modulehsolver and module_cell indenpendent by @Critsium-xy in #6218
• [Test] Make tests in ModulePsi, ModuleMD and Module_RI indenpendent by @Critsium-xy in #6232
• [Test] Add tests in subdirectories to its module by @Critsium-xy in #6231

Version Updates

• Update version.h (v3.9.0.5) by @haozhihan in #6209
• bump version to 3.9.0.6 by @denghuilu in #6239

Full Changelog: v3.9.0.5...v3.9.0.6-patch

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Published by dyzheng about 1 year ago

abacus-develop - v3.9.0.5

What's Changed

Feature

• Feature: multi-k case support for out_dm=1 by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/6181
• Update HSE examples, reduce the testing time, modify some outputs for HSE and LR calculations, reformat the output atomic positions, change 'jd' files in integreate tests to 'README' files by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6182
• Update the documents for input parameters by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6192
• [Toolchain] 2025-02 version update by @QuantumMisaka in https://github.com/deepmodeling/abacus-develop/pull/6189

Fix

• Fix: Enhance the computational stability of ELF. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/6166
• Refactor: toolchain fixes for Intel oneapi 2025 for #5518 by @kluophysics in https://github.com/deepmodeling/abacus-develop/pull/6173

Refactor

• [Refactor] Separate blas_connector.cpp into three files by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/6178

Perf

• Perf: add ccache support to cuda compiler by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/6187

Test

• Test: Add unit tests and integrate tests for new features of DeePKS. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/6140
• Update integrate tests to reduce running time, change improper output style and files by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6179
• [Test] Now integrated test will run after other tests by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/6183
• Tear down the integration tests into more than 10 subdirectories by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6186
• Updating the integraete tests, reorganize 02NAOGamma and 03NAOmultik directories by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6188

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.9.0.4...v3.9.0.5

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Published by dyzheng about 1 year ago

abacus-develop - v3.9.0.4

What's Changed

Feature

• Feature: add outmatds to print matrix by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/6149
• Feature: LDOS mode for pw by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/6167

Fix

• Fix: A bug caused by the incorrect update of DMR for deepksoutlabels>0 but deepks_scf=0 by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/6155
• Fix: Fix periodic boundary condition search issue by enforcing search_pbc=true by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/6163
• Fix: add MPI_Finalize in QUIT function by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/6160
• Fix : fix the segment fault of md/relax of deepks by changing location of ld.initDMR to beforescf by @xuan112358 in https://github.com/deepmodeling/abacus-develop/pull/6170

Refactor

• Refactor: reduce the read-in loop in sts_line by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/6148
• Refactor the rt-TDDFT integrate tests by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6157
• Update namespace ModuleGint by @linpeize in https://github.com/deepmodeling/abacus-develop/pull/6169
• Keep refactoring the integrate tests by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6165
• Update get_wf codes and output formats by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6154

Perf

• Perf: Use phialpha in calculate_HR in DeePKS to avoid duplicate calculations. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/6159

Test

• delete some useless integrate tests (in my opinions, we are wasting time to run these tests, they should be covered by unittests) by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6152
• Add Gtest for GPU pwbasis and pwbasis_k by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/6087
• Delete some useless integrate tests by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6164

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.9.0.3...v3.9.0.4

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Published by dyzheng about 1 year ago

abacus-develop - v3.9.0.3

What's Changed

Feature

• Feature: Make KG-KSDFT support GPU by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/6013
• Add two LCAO base group GPU version compilation options in toolchain by @tang070205 in https://github.com/deepmodeling/abacus-develop/pull/6014
• add LBFGS method by @19hello in https://github.com/deepmodeling/abacus-develop/pull/6005
• Feature: Make sKG support GPU by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/6046
• Feature: write Vxc(R) by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/6061
• Feature&Docs: support the indent control on FmtTable by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/6055
• Feature: print the expectation value of angular momentum operators Lx/Ly/Lz for ABACUS NAO basis by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/6097
• Feature: LDOS in pw basis set by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/6100
• Feature : deepksoutlabels = 2 for label preperation in deepks training by @xuan112358 in https://github.com/deepmodeling/abacus-develop/pull/6104
• Feature: LDOS in lcao basis sets by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/6123
• Feature: Add gamma point extrapolation for EXX PW by @Flying-dragon-boxing in https://github.com/deepmodeling/abacus-develop/pull/6118
• Feature: add postprocess for stm plot by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/6137

Fix

• Fix : outmatdh will lead to different result with MPI-1core with MPI-4core by @xuan112358 in https://github.com/deepmodeling/abacus-develop/pull/6018
• [Fix] Fix DCU port compilation error by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/6017
• Fix: calculate magnetic moments with onsite_radius>0(DFT+U case) by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/6024
• Fix: Enhance the warning message when the XC name cannot be recognized. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/6025
• Fix: Angular momentum quantum number check in reading SOC pseudopot file by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/6027
• Add genelpa warning if matrix is not positive definite by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/6022
• Fix: Enable EXX PW ACE only when separate_loop is on by @Flying-dragon-boxing in https://github.com/deepmodeling/abacus-develop/pull/6043
• Fix: directly enter exx loop when init_wfc=="file" by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/6019
• Fix: DFT+U force&stress with orbital_corr of some elements are -1 by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/6049
• Fix: add the print header for cusolvermp in scf info by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/6038
• Fix: nan values in LCAO band-decomposed charge density (get_pchg) by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/6060
• Fix an output for debug by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/6066
• Fix: add a check before calculating EXX force by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/6067
• Fixing problem for running meta functionals with kinetic energy density mixed by @BariumOxide13716 in https://github.com/deepmodeling/abacus-develop/pull/6071
• Fix: modify warning output by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/6074
• Fix: Sign problem in DeePKS cal_pdm(). by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/6082
• Fix: std::outofrange of map when outmatt with multi-core by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/6090
• fix a typo(missing newline) in cuda.md by @OutisLi in https://github.com/deepmodeling/abacus-develop/pull/6103
• Fix: vdeltaprecalc error in DeePKS. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/6106
• Fix: add exit 1 for shell UTs by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/6122
• Fix: bug of dividempigroups by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/6120
• Fix some output information typo by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6133
• Fix: Enhance the computational stability of tau_vw. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/6136
• Fix: Avoid hexadecimal output during relax process of HSE by @xuan112358 in https://github.com/deepmodeling/abacus-develop/pull/6146
• Fix: update weight in ldos by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/6144

Refactor

• Refactor: mathkernelop by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/6020
• Add templates for reciptoreal in the pw_basis by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/6023
• Refactor symmetr.cpp, update some output formats in surfchem, etc. by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6052
• Update output formats in running.log by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6053
• Refactor: set dmtorho as a new esolver by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/6059
• Refactor: Remove some files in DeePKS and add some features. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/6065
• Refactor:Change potentials to module_pot by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/6070
• Refactor: reduce the memory consumption of calgintvlocal by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/6069
• Update ABACUS output formats, accept it after 3.10 version by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6076
• Refactor: replace 3.14 using PI by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/6085
• Refactor: Remove C++17 syntax and optimize DMR calculation in DeePKS. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/6094
• Rafactor:remove GlobalC::rhopw by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/6093
• Update Hamiltonian and Operator classes by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6084
• [Refactor] Remove uncapsulted scalapack functions in dftu_occup.cpp by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/6099
• Refactor: Simplify some functions in DeePKS. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/6102
• Update DOS output formats (pw basis). by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6113
• Refactor&Docs: add annotation beside commented-out lines in VDW module by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/6117
• Refactor the LCAO DOS codes by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6127
• Refactor: Move cal_tau to esolver_ks.cpp. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/6135
• Refactor: replace 3.14 using PI by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/6085
• Update DOS codes and related changes with respect to 'magnetzation' variable and default results of 204NOKPNC example, reconstruct esolver by adding a new file pwsetup.cpp in esolver by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/6145

Perf

• Optimize: Compilation time of vdwd3autosetxcparam.cpp by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/6042
• Perf: optimize calDMR and foldingHR by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/6068

Test

• Test: add test and output for dry run by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/6015
• test: fix Dockerfile.intel by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/5999
• Reopen unit test for DeePKS multi-k case. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/6039
• Tests: remove mock of print func in md/esolver tests by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/6073
• changing test 218 by @BariumOxide13716 in https://github.com/deepmodeling/abacus-develop/pull/6088
• Test: add test for pw LDOS by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/6109

Docs

• Doc: fix the format by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/6008
• Update latest Intel oneAPI default compiler for cxx by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/6035
• exclude toolchain/install/ in .gitignore after toolchain run by @kluophysics in https://github.com/deepmodeling/abacus-develop/pull/6033
• [Toolchain] pack-run and package url by @QuantumMisaka in https://github.com/deepmodeling/abacus-develop/pull/6051
• Feature&Docs: support the indent control on FmtTable by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/6055
• Docs: Correct intro to output in quickstart by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/6095
• Refactor&Docs: add annotation beside commented-out lines in VDW module by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/6117

New Contributors

• @tang070205 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/6014
• @kluophysics made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/6033
• @OutisLi made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/6103

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.9.0.2...v3.9.0.3

- C++
Published by dyzheng about 1 year ago

abacus-develop - v3.9.0.2

What's Changed

Feature

• Feature: support the default as the value of dft_functional when initialize vdw by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/5949
  
• Feature: Add HR output label for DeePKS. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/5968
  
• Feature: Hybrid functionals for planewave basis by @Flying-dragon-boxing in https://github.com/deepmodeling/abacus-develop/pull/5940
  
• Toolchain 202501 by @QuantumMisaka in https://github.com/deepmodeling/abacus-develop/pull/5980
  

Fix

• Fix: Fix crash in RT-TDDFT current calculation with length gauge when using > 20 MPI processes by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/5959
  
• Fix: Fix segmentation fault in integrate test 312_NO_GO_wfc_get_wf by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/5970
  
• Fix wavefunction output logic of ks pw by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/5974
  
• Fix: BPCG results not stable when using CUDA AWare MPI by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5976
  
• Fix: One segmentation fault related to EXX PW by @Flying-dragon-boxing in https://github.com/deepmodeling/abacus-develop/pull/5993
  

Refactor

• Delete convesolver in esolver, and add 'convesolver' as a parameter in iterfinish, afterscf, and update_pot functions by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/5941
  
• Refactor: beforescf of esolverfp by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5943
  
• Refactor: remove useless head files by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5945
  
• Refactor:Modify the output functions in elecstate. by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5954
  
• Refactor: Remove GlobalV in DeePKS and simplify some functions. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/5952
  
• Update after_scf in ESolver by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/5957
  
• Update ESolver, delete pelec->charge, instead using chr defined in ESolver_fp directly by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/5963
  
• Some small updates for the format by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/5972
  
• Refactor: in ESolverKSPW, calculate deband in iter_finish, not in hamilt2density by @Flying-dragon-boxing in https://github.com/deepmodeling/abacus-develop/pull/5973
  
• Refactor: decrease memory cost of get_s by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5979
  
• Update timer, only print out those timers that consume more than 1% of total time by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/5984
  
• Refactor:Modify Weights and Ebands Functions in the elecstate Module by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5985
  
• Update some formats in LCAO_operator and ESolver by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/5987
• Refactor: move psi init to beforeallrunners by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5992
  
• [Refactor] Remove my_math.hpp by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/6002
  

Perf

• Perf: openmp for calaulateHR in deepkslcao.cpp by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/5937
  
• Perf: openmp for calforcestress by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/5956
  
• Perf: inline function of complexarray by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/5964
  
• Performance: Optimize paragemm and paralinear_transform by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5967
  
• perf the compute of checkatomstru and add openmp by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5962
  

Doc

• Doc: add OpenMPI usage recommendations and fix doc error by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/5965
  
• Fix: Fix a LaTeX rendering issue related to RT-TDDFT parameters in online documentation by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/5971
  
• Doc: polish Quick Start part of online doc by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/6006
  

Test

• [Test] Remove pre-commit bot by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/5942
  
• Tests: Add GPU tests for outwfcpw & outwfcr by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/5989
  
• Tests: one integrate test for exx pw, only for verifying whether exx pw works by @Flying-dragon-boxing in https://github.com/deepmodeling/abacus-develop/pull/5994
  
• test: correct INPUT of examples/spin_polarized/ATOM by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/5998
  

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.9.0.1...v3.9.0.2

- C++
Published by dyzheng about 1 year ago

abacus-develop - v3.9.0.1

What's Changed

Feature

• Feature: binary format of backup charge density by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5782
• [Feature] Add col-major encapsulation for blas kernels and add some lacking kernels from blas by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/5790
• Feature: enable init_chg=file for metagga by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5792
• [Feature] Add some GPU kernels to blas_connector by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/5799
• feature: parallel solve subspace diagonalization in dav_subspace by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/5549
• Feature: Support machine-learning based kinetic energy density functional for OFDFT by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/5777
• [Feature] Complete all kernels' GPU implement in blas_connector.cpp by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/5833
• Feature: Add planewave parallization support for BPCG method by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/5849
• [Feature] Add vectormulvector, vectordivvector and vectoraddvector in blas_connector and added some GPU tests. by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/5858
• [Feature] Add memory functions using AbacusDevice_t by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/5861
• Feature: add para_gemm to do parallel matrix multiply by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5870
• RT-TDDFT GPU Acceleration: RT-TD now fully support GPU computation by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/5773
• Feature: Make BPCG support band parallelism by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5873
• Solving linear equations to evolve the wave function in RT-TDDFT. by @ESROAMER in https://github.com/deepmodeling/abacus-develop/pull/5925
• First stage of add DSP FFT by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5878

Fix

• Fix: Reopen UT in HContainer output. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/5781
• Fix: correct the typo and format error in doc by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/5788
• Fix: instable nonlocal pp in uspp by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5798
• Fix: optimize lr_spectrum by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5805
• Fix some compile warnings about esolver by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5807
• Fix: Fix the Segmentation fault caused by zero atom case with LCAO basis. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/5821
• Fix: add const in module_lr by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5817
• [Fix] Fix the issue that single precision caculation is not runable on CUDA version by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/5825
• Fix: support negative value in parse_expression by @1041176461 in https://github.com/deepmodeling/abacus-develop/pull/5826
• Fix: dmin is replaced by dmax by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5829
• Fix module_container test dependency on DCU by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/5838
• fix: memory leak when precision=single by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5839
• Fix: use gemm instead of einsum in BPCG by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/5827
• Fix a bug and a magic number in moduleexxsymmetry by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5848
• Fix: wrong band output when kpar > 1 by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5847
• Fix: modify orb info manually by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5853
• Fix the precision loss in Tensor output stream operator << by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/5866
• Fix:modify cheaktau type and add unittest by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5864
• Fix: Output a warning when the lattice vector is left-handed. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/5855
• Fix: Fixed a bug in RT-TDDFT where the electric field was not applied starting from the restart step by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/5877
• Fix: parse_expression for scientific notation by @1041176461 in https://github.com/deepmodeling/abacus-develop/pull/5882
• Fix: Solve mpi bug for DeePKS. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/5886
• Fix: Resolve compilation issue with Libxc 7.0.0 in ABACUS by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/5905
• Fix: wrong value of nmaxgr by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5906
• Fix: incorrect append mode for outwfclcao by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5914
• Fix: Update documentation for td_lcut parameter in RT-TDDFT by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/5917
• Fix: Add the correct RT-TDDFT electric field force acting on ions by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/5918
• Fix the wrong symmetry analysis at nspin=2 by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5926
• fix a bug about hcontainer in exx nscf by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5927
• Fix: useless output by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5928
• Fix: fix cmake bug when USECUDA=1 and ENABLEDEEPKS=1 by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/5929

Test

• Restore deepks unit test in gamma-only case and make HVdelta have full size of Hamiltonian in multi-k case by @xuan112358 in https://github.com/deepmodeling/abacus-develop/pull/5785
• delete test print by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5795
• Tests: add checks for opening data files by hsolver tests by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/5823

Doc

• Doc: Enhance ocp and ocp_set documentation for clarity and error prevention by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/5896
• Docs: update docs about init_wfc by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5912
• Update docs related to inputs, scf_thr and ase-abacus by @QuantumMisaka in https://github.com/deepmodeling/abacus-develop/pull/5922

Refactor

• Refactor:Move the relaxation part of the ucell function by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5767
• Refactor: Remove global dependence of some functions in DeePKS. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/5778
• Refactor: decrease uninitialized member values and the risk of memory leaks in abacus by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5755
• Refactor: Remove some redundant variables and global dependence in DeePKS. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/5791
• Refactor:Remove updatetaupos in ucell by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5783
• Refactor: Enable the support of odd number of electrions in DeepKS orbital by @Liu-RX in https://github.com/deepmodeling/abacus-develop/pull/5793
• Refactor: update logic of init_chg by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5801
• Refactor:remove cal_tau from ElecStateLCAO by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5802
• Refactor:Remove Ucell::updatepostaud by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5794
• Refactor: refactor the constructors of Psi class by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5761
• Refactor: Remove global dependence of descriptor, orbitalprecalc, vdelta_precalc in DeePKS. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/5812
• Refactor: modify decimal digit of wfc to 8 by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5820
• Refactor: Remove global dependence in force/stress calculation in DeePKS. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/5824
• Refactor: output true external_stress in dp/lj by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5831
• Refactor:remove MPI part funcs of ucell by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5810
• Refactor: Use psi_initializer instead of wavefunc by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5775
• Remove TensorMap after cg call in HSolverPW by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/5797
• Refactor:Remove the readatomspecies and add readlatticeconstant by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5828
• Refactor: make module_lr/AX a general AO-to-MO transformer by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5834
• Refactor: Remove the global dependence of all remained functions in DeePKS. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/5835
• Refactor: Remove LCAO_Deepks from GlobalC. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/5844
• Refactor: remove GlobalC::Pkpoint by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5846
• Refactor: generalize the transition density matrix in module_lr by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5852
• Update pdm before outputting DeePKS labels by @xuan112358 in https://github.com/deepmodeling/abacus-develop/pull/5857
• [Refactor] Remove all ctx parameters in memory operators by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/5862
• Refactor: refactor npol, constructors and int *ngk of Psi class by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5863
• Refactor: add XCFunctional::getked_flag() by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5879
• Refactor: new gint module by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/5869
• Refactor ucell read_stru part by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5887
• Build(deps): Bump codecov/codecov-action from 4 to 5 by @dependabot in https://github.com/deepmodeling/abacus-develop/pull/5590
• Add const to rho_basis in PW forces by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5900
• Refactor: update assignment logic of ecutwfc and ecutrho by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5907
• [Refactor] Remove all ctx in mathkernelop by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/5934

Performance

• Perf: optimize the stream strategy in module_gint by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/5845
• Perf: modify openmp strategy in module_gint by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/5898
• Performance: Add CUDA Aware MPI by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5930
• Perf: optimize deepks functions calfdelta and cal_pdm by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/5933

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.9.0...v3.9.0.1

- C++
Published by dyzheng about 1 year ago

abacus-develop - LTSv3.10.0

BUG FIX

• Fix: Reopen UT in HContainer output. by @ErjieWu in #5781
• Fix: correct the typo and format error in doc by @kirk0830 in #5788
• Fix 1. getpchg with nspin=4 and 2. outmul with DFT+U and 3. fix updates in develop branch by @dyzheng in #5859
• Fix: modify orb info manually by @YuLiu98 in #5853
• Fix: parse_expression for scientific notation by @1041176461 in #5882
• Fix: Resolve compilation issue with Libxc 7.0.0 in ABACUS by @AsTonyshment in #5905
• Fix a bug and a magic number in moduleexxsymmetry by @maki49 in #5848
• Fix the wrong symmetry analysis at nspin=2 by @maki49 in #5926
• Fix a bug about hcontainer in exx nscf by @maki49 in #5927
• Fix: fix cmake bug when USECUDA=1 and ENABLEDEEPKS=1 by @dzzz2001 in #5929
• Fix: Fix segmentation fault in integrate test 312NOGOwfcget_wf by @AsTonyshment in #5970
• Fix : outmatdh will lead to different result with MPI-1core with MPI-4core by @xuan112358 in #6018
• Fix: Enhance the warning message when the XC name cannot be recognized. by @sunliang98 in #6025
• Update latest Intel oneAPI default compiler for cxx by @Cstandardlib in #6035
• Fix: Angular momentum quantum number check in reading SOC pseudopot file by @AsTonyshment in #6027
• Fix: directly enter exx loop when init_wfc=="file" by @maki49 in #6019
• Fix: DFT+U force&stress with orbital_corr of some elements are -1 by @dyzheng in #6049
• Fix: add the print header for cusolvermp in scf info by @kirk0830 in #6038
• Fix an output for debug by @maki49 in #6066
• Fix: add a check before calculating EXX force by @maki49 in #6067
• Fixing problem for running meta functionals with kinetic energy density mixed by @BariumOxide13716 in #6071
• Fix: modify warning output by @dzzz2001 in #6074
• Fix: Fix the Segmentation fault caused by zero atom case with LCAO basis. by @sunliang98 in #5821
• Fix: add const in module_lr by @maki49 in #5817
• Fix: support negative value in parse_expression by @1041176461 in #5826
• Fix: dmin is replaced by dmax by @haozhihan in #5829
• Fix a bug and a magic number in moduleexxsymmetry by @maki49 in #5848

Others

• Refactor:Move the relaxation part of the ucell function by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5767
• Refactor: Remove global dependence of some functions in DeePKS. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/5778
• Refactor: decrease uninitialized member values and the risk of memory leaks in abacus by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5755
• Feature: binary format of backup charge density by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5782
• Refactor: Remove some redundant variables and global dependence in DeePKS. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/5791
• [Feature] Add col-major encapsulation for blas kernels and add some lacking kernels from blas by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/5790
• Feature: enable init_chg=file for metagga by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5792
• Refactor:Remove updatetaupos in ucell by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5783
• Feature: add nbands_mul for setting multiply for default nbands and fix initial mag for SOC by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/5946
• test: correct INPUT of examples/spin_polarized/ATOM by @pxlxingliang in #5998
• Perf: optimize the stream strategy in module_gint by @dzzz2001 in #5845
• Perf: modify openmp strategy in module_gint by @dzzz2001 in #5898
• Doc: Enhance ocp and ocp_set documentation for clarity and error prevention by @AsTonyshment in #5896
• Docs: update docs about init_wfc by @YuLiu98 in #5912
• Perf: inline function of complexarray by @dzzz2001 in #5964
• Doc: add OpenMPI usage recommendations and fix doc error by @dzzz2001 in #5965
• Test: fix Dockerfile.intel by @pxlxingliang in #5999
• Doc: fix the format by @WHUweiqingzhou in #6008
• Feature: support the default as the value of dft_functional when initialize vdw by @kirk0830 in #5949
• Optimize: Compilation time of vdwd3autosetxcparam.cpp by @Qianruipku in #6042
• Perf: openmp for calforcestress by @dzzz2001 in #5956
• Perf: optimize calDMR and foldingHR by @dzzz2001 in #6068
• update to version 3.10.0 by @dyzheng in #6077

Full Changelog: https://github.com/deepmodeling/abacus-develop/compare/v3.9.0...LTSv3.10.0

- C++
Published by dyzheng over 1 year ago

abacus-develop - v3.9.0

What's Changed

Feature

• Feature: Allow directly compiling CUDA version on DCU harware by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/5727
• Feature: add smooth ethr for all iter methods by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5732
• Feature: enable calforce and calstress in nscf by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5752
• Feature: LR-TDDFT absorption spectrum in velocity gauge by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5760
• update bfgs_trad method by @19hello in https://github.com/deepmodeling/abacus-develop/pull/5662

Fix

• Fix: update kinetic energy when all atoms are fixed by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5729
• Fix: Segment Fault of PAW by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5738
• Fix: Segment fault in GPU-Davidson by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5763
• Fix stru by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/5772
• Fix: enable ecutrho/ecutwfc > 4 for ncpp by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5765

Docs

• Docs: move doxygen to headers for DiagoDavid class and add some new by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/5736
• Docs: update the docs of exx_ccp_rmesh_times and exx_real_number by @Chentao168 in https://github.com/deepmodeling/abacus-develop/pull/5758

Refactor

• Refactor: add const for Grid_Driver by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5725
• Refactor: Change some functions in module_deepks into template. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/5731
• Refactor:remove GlobalC::ucell in module_elesctate by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5730
• Refactor: remove GlobalC::solvent_model by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5735
• Refactor:Remove GlobalC::ucell by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5737
• Refactor: remove GlobalC::Pgrid by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5740
• Refactor: split pseudopotcellvl and pseudopotcellvnl by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5743
• Refactor: refactor neighbour atom search but no change on algo by @goodchong in https://github.com/deepmodeling/abacus-develop/pull/5759
• Refactor: remove the Psi Constructors using int* ngk_in by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5745
• Refactor: Replace nlm_save in DeePKS by HContainer object phialpha. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/5766

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.8.5...v3.9.0

- C++
Published by dyzheng over 1 year ago

abacus-develop - v3.8.5

What's Changed

Feature

• Feature: GGA XC kernel for LR-TDDFT at nspin=2 by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5712
• Feature: DFT+U for noncollinear spin calculation with PW base by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/5703
• Add support for INPUT deepksvdelta>0 in multi-k points DeePKS calculations. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/5700

Fix

• Fix: init_mixing before beforescf by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/5683
• Fix the overwriting between xc kernel components by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5654
• Fix: initialize values in modulerelax/relaxnew by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/5696
• Fixed the bug of wannier90 interface by @jingan-181 in https://github.com/deepmodeling/abacus-develop/pull/5719
• Fix: add check for smearing_method by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5718
• Fix: Fix the Ewald force and stress when atom number of some elements are zero. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/5721

Refactor

• Refactor: replaced the original atomlink data structure with the Standard Template Library by @goodchong in https://github.com/deepmodeling/abacus-develop/pull/5642
• Refactor:Remove GloblaC::ucell in module_hsolver by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5657
• Refactor: remove GlobalC::GridD in hamiltlcao by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5664
• Refactor:Remove GlobalC::ucell in module_relax by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5668
• Refactor:Remove GlobalC::ucell in module_pwdft by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5658
• Refactor:Remove GlobalC::ucell in module_io by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5677
• Refactor: Move the print of H(k)&S(k) and wavefunctions to after_scf. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/5682
• Refactor: Remove the functions about pseudopotential from Unitcell. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/5673
• Update bfgs.cpp by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/5656
• refactor: move parallel2d to modulebase by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/5625
• Refactor: Remove cal_nelec and cal_nbands from unitcell.cpp. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/5694
• Refacor: change the order of k-point parallel and band parallel. by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5692
• Refactor: remove spinnow in Gintk by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5689
• Refactor:Remove GlobalC::ucell in modulelr,modulepsi by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5691
• update exx code format by @linpeize in https://github.com/deepmodeling/abacus-develop/pull/5701
• Refactor: add smooth threshold support for david method by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5697
• rename ConvCoulombPotK::CcpType by @linpeize in https://github.com/deepmodeling/abacus-develop/pull/5702
• Refactor: add smooth threshold support for bpcg method by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5709
• Refactor:remove GlobalC::ucell in module_ri by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5698
• Refactor: add smooth threshold support for cg method by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5713
• Refactor: Combine gamma-only and multi-k versions of some functions in DeePKS. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/5717
• Refactor: remove GlobalC::GridD by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5720

Doc

• Update Wannier90 interface document. by @jingan-181 in https://github.com/deepmodeling/abacus-develop/pull/5714
• Docs: Gitee repo info and toolchain info update by @QuantumMisaka in https://github.com/deepmodeling/abacus-develop/pull/5666

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.8.4...v3.8.5

- C++
Published by dyzheng over 1 year ago

abacus-develop - v3.8.4

What's Changed

Refactor

• Feature: set relax_nmax=0 to enable dry run by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5595
• Feature: enable get_s for nspin=4 by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5614
• Feature: output mat of with get_S by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/5611
• add RDMFT(Reduced Density Matrix Functional Theory) code （Useful Information: for those who what to contribute codes to ABACUS, this is a good example) by @JGHan7 in https://github.com/deepmodeling/abacus-develop/pull/5325
• Implement a new BFGS optimizer, used for geometry relaxation by @19hello in https://github.com/deepmodeling/abacus-develop/pull/5467

Fix

• Fix: Fix the warning triggered in error of SCAN_END. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/5576
• Fix: EXX suports restart scf from HexxR.csr produced by out_chg by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5586
• Fix format issues in online manual by @xuan112358 in https://github.com/deepmodeling/abacus-develop/pull/5588
• fix stuck in out_chg by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5603
• Fix wrong nscf energy of sDFT by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5618
• Fix: symmetry prec mismatch between real and reciprocal space lattice by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/5623
• Fix low efficiency of stress_kin in DCU by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5636
• Fix a segfault in LR-TDDFT when nspin=1 by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5652

Test

• Test: Fix tests to work without MPI by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/5631
• Test: check if abacus end normally in CI test by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/5634

Doc

• docs: update SR docs by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5621

Refactor

• Refactor: remove wf from esolver by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5567
• Refactor: remove some unused variables in module_gint by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/5568
• Update elecstate.cpp by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/5579
• Refactor: remove GlobalC::ucell in esolver by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5569
• Update LCAO_hamilt.hpp by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/5580
• Update overlap_new.cpp by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/5581
• Update operator_lcao.h by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/5584
• Refactor: move tmp charge density output to esolver_ks by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5592
• Refactor: remove template for get_S by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5593
• update the DCU compile by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5563
• Refactor: split sumstoband to sumstoband and cal_storho in sDFT by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5600
• Grid batching by adapted cut-plane by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/5599
• Refactor: move psiinit file to hsolver folder by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5601
• Refactor: Remove cal_ux from UnitCell. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/5608
• Refactor: move wf_atomic and wavefunc files by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5613
• Refactor:Remove the dependency of the Psi in the FFT module by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5564
• Refactor: remove #include hsolver.h by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5609
• refactor: modify the default return value of warning quit to 1 by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/5556
• Refactor: remove GlocalC::ucell in elecstateenergyterms.cpp by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5630
• Refactor:Remove GlobalC::ucell in module_cell by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5626
• Refactor : Remove GlobalC::ppcell by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5622
• Update rdmft.h by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/5628
• Update rdmft_tools.cpp by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/5629
• Update esolverkslcao.cpp by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/5632
• Refactor: Move if (PARAM.inp.nspin == 4) into cal_ux(ucell). by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/5637
• Refactor:Remove GlobalC::ucell in module_lcaodft by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5649
• Refactor:Remove GlobalC::ucell in the module_surchem by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5641
• Refactor: Remove bpcg dependency on Psi and Hamilt by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/5643
• Refactor: wavefunc.cpp by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5646
• Update elecstate_pw.h by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/5651
• Refactor: format wf_atomic files by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5653
• Refactor:Remove GlobalC::ucell in module_dftu by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5655

New Contributors

• @JGHan7 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/5325
• @19hello made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/5467

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.8.3...v3.8.4

- C++
Published by dyzheng over 1 year ago

abacus-develop - v3.8.3

What's Changed

Feature

• Feature: Add CG algorithm to pyabacus.hsolver by @a1henu in https://github.com/deepmodeling/abacus-develop/pull/5398
• Feature: apply CG eigensolver to LR-TDDFT by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5399
• Feature: Optimized memory management on DSP by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/5361
• Feature: build-in DFTD3 parameters by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/5378
• Feature: enable ABACUS can finish SCF if charge density oscillation is found by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/5421
• Feature: add interface Gint::psir_func by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/5380
• Feature：Now sDFT support GPU by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5423
• Feature: change the default value of printe from 100 to scf_nmax by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/5462
• Feature: (minor) support various boolean expressions for outputting flags by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/5489
• Feature: Ground state projection tool for RT-TDDFT by @ESROAMER in https://github.com/deepmodeling/abacus-develop/pull/5477
• Feature: GPU Memory Recorder by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/5471
• Feature: make force and stress of sDFT support GPU by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5487
• Feature: LR-TDDFT support reading fxc from file or calculating fxc by a specified charge file by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5393

Fix

• Fix caledmtddft by @ESROAMER in https://github.com/deepmodeling/abacus-develop/pull/5396
• Fix: disable the XC in LibXC in which nonlocal dispersion correction is required by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/5391
• Fix: not build useless library without ENABLE_LCAO by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/5412
• Fix: update the example of vdwd3 acoording to the latest impl. by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/5418
• Fix R-index mismatch in lrutilhcontainer by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5456
• fixing the sigma value in example input files and adding comments to the ecutwfc keyword (Useful Information: lower the barrier for users who is not familiar with 'ecut' in the INPUT file)) by @qq270814845 in https://github.com/deepmodeling/abacus-develop/pull/5451
• Fix: Compiling error for ROCM by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/5464
• Fix the repeated initial guess and use diagonal precondition in LR::HSolver; Fix a segfault and non-hermitian in multi-k oplrexx by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5468
• Fix: let the coverage test pass without checking for its correctness by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/5469
• Fix: compile cuda without openmp by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5488
• Fix GPU memory recorder's memory leak by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/5491
• Fix: nscf for hse by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5499
• Fix: provide more information on 2d process grid error message by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/5509
• Fix: support lmax of orbital 5, 6, 7 by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/5519
• Fix: fix the compilation failure with DFTD3 autoset implementation by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/5517
• Fix: fix a bug of relax_nmax default by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/5506
• Fix: init nonlocal beta orbitals only when necessary by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5511
• Fix: fix the stoi failure for output flag out_chg by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/5526
• Fix: set zero for unused psi data for nspin4 by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/5524
• Fix: support lmax of orbital 8,9 by @QuantumMisaka in https://github.com/deepmodeling/abacus-develop/pull/5528
• Fix: recover the use of -1 value of out_chg by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/5540
• Fix: swap the sizeof() be the first multiplier to avoid overflow of int by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/5561
• fix bug: change MixingData::length from int to sizet by @linpeize in https://github.com/deepmodeling/abacus-develop/pull/5545

Doc

• Docs: Add Chinese wiki page link to README by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/5382

Refactor

• Refactor: wrap exx-routine in iter_finish into Exx_LRI_Interface by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5413
• Refactor: remove useless functions in esolver by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5416
• Refactor: modify EXX realx/md calculation framework by @1041176461 in https://github.com/deepmodeling/abacus-develop/pull/5403
• Refactor: refactor iterfinish and iterinit by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5426
• Fix&Refactor: soc force/stress error for LCAO code, refactor the force/stress code into operator by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/5381
• Remove git submodule LibRI and LibComm by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/5428
• Refactor: runner() of esolver_ks by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5445
• update toolchain LibComm sha256 by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/5454
• Add function to support reading cereal binary format HexxR files. by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/5453
• Code: divide charge_mixing.cpp into some files by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/5427
• Refactor:Replace the current fft with templates and polymorphism by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5410
• update code format of Exx_LIP by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/5473
• Refactor: move io_npz to ModuleIO by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5475
• Refactor: remove lcao_fun.cpp by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5481
• Update esolver_ks.h by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/5495
• Update esolverkslcao.cpp by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/5494
• Update esolverkslcao_tddft.h by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/5496
• Refactor: replace pvpr with hcontainer by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/5490
• Update esolverkspw.cpp by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/5498
• Refactor: move caledmtddft to module_dm by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5485
• Refactor: remove nscf() by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5455
• Refactor:Add cuda support for fft_bundle by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5508
• Refactor: move dftucaloccup_m to dftu by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5512
• Refactor: remove the redundant macro in source file of VDW module by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/5562
• Update init_orb.cpp by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/5551
• Update gint_gamma.h by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/5550
• Update multpsidmr.cpp by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/5552
• Refactor: remove init_wfc&mem_saver&out_wfc_pw&out_wfc_r of wavefunc in abacus by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5557
• Refactor: make get_S a new esolver by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5515
• Refactor: refactor the relevant code for psi initializer by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5474
• Refactor: remove initaftervc by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5547
• Refactor: remove setmatrixgrid by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5558
• Refactor: remove pwinitglobalc.cpp by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5559
• Refactor: remove dpkscaledeltaband.cpp by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5560
• Refactor: merge beforeallrunners of tddft and lcao by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5531
• Refactor: refactor psi init & wfinit class by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5533
• Update gint.h by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/5525
• Refactor: replace raw pointers to vector in atom_spec.h by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/5521
• Refactor atominput and unify the fake atom data structure of grid and atominput by @goodchong in https://github.com/deepmodeling/abacus-develop/pull/5546

Test

• Integration test: Rename folders for consistency with get_pchg and get_wf by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/5431
• Additional explanations to the example files and fixing result.ref file in examples/bsse/water by @qq270814845 in https://github.com/deepmodeling/abacus-develop/pull/5484
• Tests: supplementing some tests with OPENMP check directives by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/5504
• Test: add unit test for lebedev quadrature by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/5513
• Test: delete threshold files in the examples with warnings and update the result.ref files by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/5402
• Test: correct the INPUT of examples/scf/lcao_Cu and the reference of examples/bsse/water by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/5536

Compile

• Toolchain update: use new intel-OneAPI compiler as default by @QuantumMisaka in https://github.com/deepmodeling/abacus-develop/pull/5458

Perf

• Perf: minor optimization in module_lr by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5435

New Contributors

• @qq270814845 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/5451
• @BariumOxide13716 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/5451
• @linpeize made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/5545

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.8.2...v3.8.3

- C++
Published by dyzheng over 1 year ago

abacus-develop - v3.8.2

Feature

• Feature: LR-TDDFT for open-shell systems by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5312
• Feature: Porting abacus to DSP hardware (mtblas part) by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/5301
• Feature: MPI available on ABACUS DSP version by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/5351
• Feature: make SCF converges only if drho and dene is smaller than threshold by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/5357
• Feature: make init stochastic WF support GPU by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5365
• Feature: move scfenethr before mix_rho by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/5375
• Feature: change the default value of ecutwfc based on basis_type by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/5390
• Feature: Add Cell for pyabacus by @jieli-matrix in https://github.com/deepmodeling/abacus-develop/pull/5247
• Unify the output of BFGS, CG, and FIRE relaxation method by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/5374 ## Refactor
• Refactor: replace sto_hchi by HamiltSdftPW::hPsi by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5298
• Refactor: remove readrho and make readcube independent of esolver_type by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5323
• Refactor: Organize code structure to improve maintainability in pyabacus by @a1henu in https://github.com/deepmodeling/abacus-develop/pull/5346
• Refactor: move printrhofft and printwfcfft to ModuleIO by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5358
• Refactor IO cube (Useful Information: excellent example for discussions and actions among ABACUS developers) by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5362
• Remove DiagH class in hsolver by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/5307
• Remove diagh.h in module_hsolver by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/5332
• Remove install_dsp.sh by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/5337 ## Fix
• Fix: cannot compile without OPENMP by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5316
• Fix: fix nspin=4 error when device=gpu by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/5319
• Fix: PR conflicts of #5298 and #5312 by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5329
• Fix::Change the gammaonlylcao when nspin=4 by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5322
• Fix: boost Davidson by removal of useless scc by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/4874
• Fix: do not bcast my_rank by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5339
• Fix: Fix Consts memory leak by directly removing custome consts by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/5344
• Fix: make EXX symmetry consistent with the fixed irreducible k-points by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5348
• Change the default setting for symmetry when berry_phase=1 by @ErjieWu in https://github.com/deepmodeling/abacus-develop/pull/5349
• Add number of threads output in stdout by @QuantumMisaka in https://github.com/deepmodeling/abacus-develop/pull/5281
• Fix: make the symmetry condition in RPA consistent with EXX by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5355
• Fix: force and stress calculation with noncollinear-spin or SOC for PW code by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/5377
• Fix: widen the range of support on STRU file of Molden interface by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/5388
• Fix: disable four rarely used functionals which involves the laplacian of rho by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/5392 ## Doc
• doc: fix typo in kpt.md by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/5320
• docs: replace sphinx-rtd-theme with sphinx-book-theme by @njzjz-bot in https://github.com/deepmodeling/abacus-develop/pull/5360
• Docs: update the docs about DeePKS by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/5385
• Docs: add the docs about DeePTB by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/5386 ## Perf
• Performance: change the position of open mp by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5327 ## Build
• Toolchain: fix build scripts by @QuantumMisaka in https://github.com/deepmodeling/abacus-develop/pull/5350 ## Test
• Test: unit test for read/write_cube by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5384

New Contributors

• @ErjieWu made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/5349

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.8.1...v3.8.2

- C++
Published by dyzheng over 1 year ago

abacus-develop - v3.8.1

What's Changed

Build(deps)

• Bump pre-commit-ci/lite-action from 1.0.3 to 1.1.0 by @dependabot in https://github.com/deepmodeling/abacus-develop/pull/5227 ### CI
• Align test commands for coverage tests by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/5219
• add back missing command for codecov by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/5222 ### Docs
• Modify the berry phase document. by @jingan-181 in https://github.com/deepmodeling/abacus-develop/pull/5293
• update default behaviors on building built-in libm by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/5218
• update the documentation about pseudopotential and orbitals by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/5294 ### Feature
• Becke's partition for multi-center grid integration by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/5292
• Enable PyTorch backend for DeePMD-kit v3 by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5253
• Support outputting real space wave functions in Gaussian CUBE format by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/5140
• update new version of dav_subspace with higher performance by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/5199
• TDDFT now can use ks_solver=cusolver, and velocity gauge is able to use Heaviside external field by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/5238 ### Fix
• Fix a segfault in rhog_symmetry by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5303
• Fix memory bug in XCFunctionalLibxc::cal_gdr() by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/5208
• Fix minor bug of EXX operator and default value by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5252
• Fix the memory leak in integrated test case 919OFout_elf by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/5211
• fix a deadlock bug in CUDA version of gint by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/5210
• fix undefined behavior in cusolver by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/5251
• md restart can not read STRU by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5215
• nupdown = 0 for spin-unpolarized calculation by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/5305
• performance and memory for NSPIN=4 in LCAO base by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/5249
• remove unnecessary gpu memory allocation under LCAO basis by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/5258
• revert pre-commit update by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/5244 ### Refactor
• Change the variable type. by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5201
• Change wrapper spsi_func in hsolver-dav by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/5205
• Refactor XCFunctionalLibxc::convertvtxcv() by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/5212
• Refactor class DensityMatrix: remove the dependence on K_Vectors and the ambiguity of _nks by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5224
• Refactor hpsi_func in hsolver by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/5202
• Remove Base class DiagH in LCAO code by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/5239
• Remove DiagH Base class in pw by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/5225
• Remove DiagH of lcao PEXSI by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/5259
• Seperate BLAS functions' declaration and implementation, and add a device_type flag for blas kernels by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/5242
• Sorting out the calculation logic of pexsi in hsolver-lcao by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5299
• Unify the interfaces of Pulay terms of force and stress by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5130
• Use memoryop to set diagconst_nums by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/5246
• refactor solve func in hsolver-lcao class by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5257
• remove nspin dependence form Gint by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5304
• Use PARAM instead of GlobalV::NBAND,NLocal by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5193 ### Test
• add cases for wfcinit by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5197
• fix some incorrect INPUT files by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/5284 ### Tools
• Toolchain fix stage4 by @QuantumMisaka in https://github.com/deepmodeling/abacus-develop/pull/5233
• toolchain bug fix by @QuantumMisaka in https://github.com/deepmodeling/abacus-develop/pull/5223

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.8.0...v3.8.1

- C++
Published by dyzheng over 1 year ago

abacus-develop - v3.8.0

What's Changed

Feature

• Add davidson function to pyabacus by @a1henu in https://github.com/deepmodeling/abacus-develop/pull/5112
• Calculate and output electron localization function (ELF) with KSDFT and OFDFT by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/5139
• Delley's grid for quadrature on the unit sphere by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/5131
• RI-Hartree for LR-TDDFT benchmark with FHI-aims by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5084
• Radial quadrature grid by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/5173
• Space group symmetry for EXX based on LibRI v0.2.1.0 by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5063
• add new init_chg method with wavefunctions by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5082 ### Fix
• Fix docs according to #5133 by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/5169
• Fix parallel LR-EXX and add a test case by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5188
• Fix read/write HexxR at nspin=4 by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5142
• Fix serial version compiling bug by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/5079
• Fix the undefined behavior in sphbesselrecursive by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5158
• If the number of NAOs for an angular momentum is 0, filter the NAOs in exx by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/5152
• Update function calls in pyabacus to align with new function signature in hpsi_func by @a1henu in https://github.com/deepmodeling/abacus-develop/pull/5176
• timer not closed in TDDFT code by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/5172
• add MPI_Barrier in unittest of CifParser when necessary to avoid unexpected behavoir by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/5167
• add threshold file and enlarge ecut in exx test cases to prevent CI test failure by randomness by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5096
• bug of cal_ux by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5165
• discourage out_mul for PW to prohibit segfault error by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/5102
• enlarge the threshold of case 281 by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5117
• fix a bug in diagoelpanative.cpp by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/5155
• fix a cuda runtime error introduced by PR #5061 by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/5071
• init_chg wfc support npsin = 4 by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5166
• let only one rank do file I/O in unittest of orb_io by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/5185
• minor fixes in LR by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5187
• move back Kpoint when basis_type="pw" by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5129
• optimize the memory usage by psi_initializer by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/5120
• recover the wannier90 interface for lcaoinpw case by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/5177
• segmentation fault when deepksscf=0 but deepksout_labels=1 by @xuan112358 in https://github.com/deepmodeling/abacus-develop/pull/5090
• support kpar > 1 case to write rhog by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/5145
• wrong STRU read in md restart case by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5157
• fix cusolvermp compiling error with icpc and update ks_solver doc by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/5196 ### Perf
• change default pw_seed=0 by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/5179
• optimize td_current by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/5181 ### Refactor
• Refactor ModuleIO::read/write_cube() by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/5150
• USE PARAM instead of GlobalV by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5053
• Use PARAM instead of GlobalV::dir* by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5097
• Use PARAM instead of GlobalV::domag* by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5115
• Use PARAM instead of GlobalV::test* by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5065
• Use PARAM instead of deepks* by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5104
• Use PARAM instead of kssolver,nb2d,searchradius by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5138
• Use Param.inp insetead of GlobalV::MIXING* by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5070
• add CalAtomsInfo to modify parameter by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5132
• add namespace XC_Functional_Libxc by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/5151
• consistent order of hpsi by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/5134
• optimize the performanace of psi_initializer with omp by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/5146
• refactor HsolverPW & HsolverPW_SDFT func by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5094
• refactor hsolver-lcao func by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5148
• refactor paw code in HSolverLIP by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5126
• remove GlobalC::ORB by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/5085
• remove GlobalC::ORB in modulehamiltlcao by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/5068
• remove hsolver base class from module_hsolver by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5093
• remove myconj func from hsolverlcao by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5128
• remove useless warning for dp by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5153
• use ELPAWITHNVIDIAGPUVERSION to judge elpa setup gpu by @goodchong in https://github.com/deepmodeling/abacus-develop/pull/5163
• Use PARAM instead of nspin,cal_stress by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5136 ### Tools
• Toochain update: new download url and MPICH/OpenMPI version by @QuantumMisaka in https://github.com/deepmodeling/abacus-develop/pull/5088
• Toolchain 202403 by @QuantumMisaka in https://github.com/deepmodeling/abacus-develop/pull/5144 ### Build
• Bump pre-commit-ci/lite-action from 1.0.2 to 1.0.3 by @dependabot in https://github.com/deepmodeling/abacus-develop/pull/5110 ### Docs
• update hpsi_func requirements by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/5190

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.7.5...v3.8.0

- C++
Published by dyzheng over 1 year ago

abacus-develop - v3.7.5

What's Changed

Feature

• Feature: support automatic binary output of charge density by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/4991
• add elpa native to solver generate eigen by @goodchong in https://github.com/deepmodeling/abacus-develop/pull/4969
• Feature: add fparam and aparam for dp esolver by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5047
• Feature: add rescaling parameter into dp by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5050

Performance

• Perf: optimize the openmp strategy in calculate_HR by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/5037
• Perf: optimize function snappsibetahalf_tddft by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/5041

Fix

• Build: Fix ENABLE_CNPY Link Errors by @jieli-matrix in https://github.com/deepmodeling/abacus-develop/pull/5003
• Fix: bug in charge extrapolation by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/5007
• Fix toolchain scalapack problem by @QuantumMisaka in https://github.com/deepmodeling/abacus-develop/pull/5014
• Fix HexxR readin directory by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5025
• Fix bug in reallocating HContainter when not all the processors have elements of (0,0) atom pair by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5028
• Fix: close mixing_gg0 after PBE-loop in no-separate-loop EXX process by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/5034
• Fix: fix the issue that out_chg -1 not really work by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/5046
• Fix: Assert the mesh of not exceeding pp.mesh. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/5049
• fix wrong dp_potential after rescaling by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/5055

Refactor

• Refactor: refactor set_diagethr func and remove phsol from esolver [version 2] by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5017
• Refactor:Replace GlobalV::KSPACING with PARAM.inp.kspacing. by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/5040
• Fix&Refactor: support naive and complete CIF file I/O interface by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/5023
• Refactor: remove GlobalC::ORB from module_io by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/5056
• Refactor: remove useless code about phsol by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/5054

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.7.4...v3.7.5

- C++
Published by dyzheng over 1 year ago

abacus-develop - v3.7.4

What's Changed

Feature

• Feature: update LibRI v0.2.0 by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/4830
• Feature: support control on precison of charge cube output by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/4958
• Feature: Add diagodavsubspace module to pyabacus by @a1henu in https://github.com/deepmodeling/abacus-develop/pull/4883
• Feature: output T(k) by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/4982 ### Fix
• Fix an EXX bug with outmaths2 by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4956
• fix bug in catching properties for outebandterms by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4962
• Fix: Fix the I/O problem of Rappe pseudopotential caused by the change of mesh. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/4973
• Fix: do not always output HexxR but only for NSCF by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4994
• Fix: enable scfenethr for EXX outer loop by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4993
• Fix compile warnings about after_scf by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4996 ### Refactor
• Refactor: rescale vel to temperature when read in vel by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/4953
• Refactor: resetdiagethr && calhsolveerror func in hsolver by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/4940
• Refactor: Remove Dependency on Custom Class const_nums in david by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/4950
• Refactor: update charge extra to accelerate md by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/4954
• Refactor: Remove the inheritance relationship between hsolverLCAO/hsolverLIP and hsolver by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/4960
• Refactor: remove template in Chebyshev by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/4972
• Performance: heterogeneous operator of npw loop in force_cc. by @grysgreat in https://github.com/deepmodeling/abacus-develop/pull/4978 ### Tools
• Toolchain : libcomm version update by @QuantumMisaka in https://github.com/deepmodeling/abacus-develop/pull/4966
• add elpa gpu in docker cuda image by @goodchong in https://github.com/deepmodeling/abacus-develop/pull/4980
• update version by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/5001

New Contributors

• @a1henu made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/4883

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.7.3...v3.7.4

- C++
Published by dyzheng almost 2 years ago

abacus-develop - v3.7.3

What's Changed

Feature

• (for development) support general realspace projection onto PW basis: SphericalBesselTransformer-based-FourierTransformation by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/4864
• Support outputting partial charge densities for different k-points and spins separately when using PW basis set by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/4829
• automatically use gpu if possible by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/4826
• enable SCF can converge if SCF reach a chosen energy threshold by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/4898
• enable multi-k calculation for CUDA version of module_gint by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/4839
• stop abacus manually according to the keyword in EXIT by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/4822 ### Doc
• real spherical harmonics and basis ordering clarified by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/4922
• SchmidtOrth in david by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/4855 ### Fix
• Fix a bug in stress op that could cause errors in OpenMP multithreading calculations. by @grysgreat in https://github.com/deepmodeling/abacus-develop/pull/4932
• Fix bug due to the forgotten fix_gamma in writing eband terms by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4934
• Fix bug in add_HexxR at nspin=4 by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4893
• Fix the issue of mete-vlocal not being initialized. by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/4933
• Fix the issue of some timer instances not being closed, resulting in incorrect time statistics by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/4939
• Incorrect negative signs in length gague RT-TDDFT by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/4871
• Revert "Move the cal_nnrg file and modify the variable length. (#4886)" by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/4921
• a possible bug when dir is auto by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/4948
• avoid nan in the output of time percentage by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/4857
• avoid the redundant file-reading and remove the useless output in write_Vxc by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4902
• correct the behavior of profile1d function in cube_manipulator.py by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/4892
• dcu error in pw_force calculation by @grysgreat in https://github.com/deepmodeling/abacus-develop/pull/4786
• delete the unexpected debug info during scf by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/4936
• error with DFTU force&stress with NSPIN=4 by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/4825
• fix the bug induced by pseudodir and orbitaldir default value by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/4881
• improve the experience of using molden.py postprocessing tool by both developer and user by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/4942
• reference to parameter instead of global variable in tool functions in DiagoDavid by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/4873 ### Perf
• optimize the construction of HexxR in NSCF by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4952
• use openmp to accelerate fvnldbetagamma.cpp by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/4814 ### Refactor
• Add heterogeneous parallel code for the stress loc module. by @grysgreat in https://github.com/deepmodeling/abacus-develop/pull/4854
• Continue to move the deepks output files into the OUT folder by @xuan112358 in https://github.com/deepmodeling/abacus-develop/pull/4924
• Heterogeneous parallel acceleration hsolver-pw force_scc. by @grysgreat in https://github.com/deepmodeling/abacus-develop/pull/4759
• Make Hsolversdft a local variable in hamiltto_density function by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/4941
• Move pseudo::set_pseudo to Pseudopot::complete_default. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/4811
• Move the cal_nnrg file and modify the variable length. by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/4886
• Relate to PEXSI-related changes caused by refactor #4767 by @Flying-dragon-boxing in https://github.com/deepmodeling/abacus-develop/pull/4858
• Remove INPUT class by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/4815
• Replace Esolver_OF::mu_ with efermi. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/4849
• Replace the pointers in pseudo and Pseudopot_upf with std::vector. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/4862
• Use lambda expressions to reduce if conditions. by @grysgreat in https://github.com/deepmodeling/abacus-develop/pull/4828
• Use pointers instead of function calls in OpenMP by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/4827
• add cal_becp-like example for radial projector-involving PW operators development by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/4887
• change HsolverPW call manner by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/4795
• change hsolver-lcao call manner in SpinConstrain by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/4946
• change hsolver-lip call manner by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/4931
• change hsolver_lcao call manner by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/4929
• change the order of initializing member variables by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/4865
• discourage part of the use of c-style array in psi initializer by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/4866
• merge after_scf by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/4889
• move set_is_occupied func from hsolver to elecstate by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/4847
• remove pelec frome hsolverpw solve func by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/4846
• remove doafterconverge by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/4910
• remove function multpsiDM and multpsiDM_new by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/4926
• remove pes from hsolver by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/4861
• remove the inheritance of HSolverLR by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4917
• remove uncessary interfaces in module_io by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/4835
• remove useless values in Hsolverpw by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/4875
• replace dsytrf & dsytri & gemv by dsysv in Broyden_mixing by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/4842 ### Tools
• Toolchain 202402 by @QuantumMisaka in https://github.com/deepmodeling/abacus-develop/pull/4945
• support molden file generation from ABACUS LCAO calculation via NAO2GTO by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/4937

Full Changelog: https://github.com/deepmodeling/abacus-develop/compare/v3.7.2...v3.7.3

- C++
Published by dyzheng almost 2 years ago

abacus-develop - v3.7.2

Feature

• Feature: LR-TDDFT by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4472
• Feature: enable multiple species in LJ by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/4659
• Feature : Add deepksvdelta, which can help to train DeepKS model with loss term about Hamiltonian, psi and band by @xuan112358 in https://github.com/deepmodeling/abacus-develop/pull/4594
• Feature: nspin=2 LR-TDDFT solving singlet/triplet by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4710
• Feature: read a slice of bands from WFC_NAO files & enable custom close-to-HOMO nocc for LR by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4691
• Feature: Support calculation of multi-k point band-decomposed charge density under LCAO basis by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/4698
• Feature: output vacuum level when output electrostatic potential by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/4799
• Feature: write band energy of T, VL, VNL, Hartree and XC terms separately by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4805
• Feature: Partial function heterogeneous parallel acceleration of force/stress_cc. by @grysgreat in https://github.com/deepmodeling/abacus-develop/pull/4555
• Add normalization procedure for partial charge in multi-k calculations when ifseparatek=1 by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/4724
• Feature: support k-parallelism diagonalization in lcao basis by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/4650
• update outdoslcao of '2' for output PDOS by @Chentao168 in https://github.com/deepmodeling/abacus-develop/pull/4782 ### CI
• test: add an option to set thread number in Autotest.sh by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/4668
• Test: Unit test for diago_lapack, add a build test and update the document by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/4610
• Test: add ccache installation step to cuda.yml by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/4688
• test: to make test fail when execute catch_properties.sh failed by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/4700
• test: correct the inputs in /examples by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/4717
• Test: add return value for mock in tests to suppress compile warning by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/4775 ### Perf
• Perf: optimize function gradrlsph_harm by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/4671
• Perf: optimize function pow in module_gint by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/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 https://github.com/deepmodeling/abacus-develop/pull/4727 ### Fix
• Fix MKL problem in pyabacus example exsrotate.py by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4669
• Fix a possible compile error in modulelr/lrspectrum.cpp by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4672
• Fix the problematic logic in catch_properties.sh induced by #4472 by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4678
• Fix the exx-md/relax bug induced by LM refactor by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4686
• Fix: change C++14 codes to C++11 by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/4682
• Fix the missing EXX operator and minor refactor in LR-HSE by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4696
• Fix: fix a typo related to pexsi in fedm_gamma.cpp by @Flying-dragon-boxing in https://github.com/deepmodeling/abacus-develop/pull/4702
• Fix the bug causing incorrect Berry phase calculations under the pw basis. by @jingan-181 in https://github.com/deepmodeling/abacus-develop/pull/4704
• Fix: error of non-diagonal nonlocal pseudopotential with LCAO by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/4705
• Fix: replace part of GlobalV::var by parameter by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/4706
• Fix: memory leak of basis set in david by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/4731
• Fix: replace most of bare pointers with weak/uniqueptr in modulelr to prevent memory leak (Useful information about how to use smart pointers in C++11)) by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4720
• Fix: DeePKS MD calculation restart by DMK and fixed the lack of DeePKS tests by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/4605
• Fix: eliminate compilaton error due to the #define private public macro in all unittests by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/4733
• Fix: no Fail of readinputserial_test.cpp by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/4749
• Fix: Fix the memory leak cause by kbeta in read_pp.cpp by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/4758
• Fix: fix a memory leak in module_gint by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/4721
• Fix: consider fractional electron number by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/4770
• Fix: eliminate the implicit type conversion when calculating number of electrons of system and repair besselnaorcut behavior by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/4788
• Fix a memory leak in LR constructor by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4793
• Fix bugs in deepksvdelta by @xuan112358 in https://github.com/deepmodeling/abacus-develop/pull/4780
• fix: wrong use of besselnaorcut by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/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 https://github.com/deepmodeling/abacus-develop/pull/4803 ### Refactor
• Refactor: adjust cif file output by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/4584
• Refactor: remove EXX in LM and finally remove LM by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4679
• Refactor: remove comm2D from Parallel2D (Useful Information: BLACS encapsulates MPI and maintains its own internal data structure for MPI communicators) by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/4658
• delete redundant setting in STRU by @Satinelamp in https://github.com/deepmodeling/abacus-develop/pull/4689
• Refactor: replace most of input varibles by parameter by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/4693
• Refactor david: transitionally replace the Psi-type variables basis and psi by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/4701
• Refactor david: remove HamiltPW::sPsi inside DiagoDavid by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/4708
• Refactor: reorganized HSolverPW::solve function in HSolverPW by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/4675
• Refactor: Remove useless variables from read_pp.h. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/4711
• Remove redundant code about david in hsolver by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/4713
• Refactor: separate parallelcomm from parallelglobal by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/4715
• Refactor ESolver, separate out some functions that will be moved to other places later. by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/4812
• Refactor: enable const mdpara as mdline passing parameter by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/4808
• Refactor david: complete removal of Psi and Hamilt datatypes by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/4722
• Refactor hsolver: redesign david interface to be consistent with dav_subspace by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/4726
• Refactor: Remove most usage of pdiagh in hsolver_lcao.cpp by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/4742
• Refactor: remove the explicit use of std::make_unique use in unittest by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/4745
• Remove initbasislcao from ESolverLCAO to LCAOdomain （Useful information about how to clean up ESolver) by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/4746
• Refactor for the DeePKS module by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/4762
• Refactor david: add docs and standardize the code by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/4734
• Refactor: Remove usage of pdiagparak in hsolverlcao by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/4767
• Reduce the size of LCAOdeepkstorch.cpp by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/4773
• Style: add braces to avoid dangling else in module_io/restart.cpp by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/4774
• Refactor: refactor setdiagethr, calhsolerror, cal_hsolerror func in hsolver class by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/4769
• Refactor: move GPU deallocation code in david by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/4794
• Refactor DeepKS (the fourth one) by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/4784
• Refactor: reorder INPUT parameters by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/4797
• Refactor: allocate david gpu memory in unified constructor&destructor by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/4806
• Refactor: remove diagoiterassist from hsolverPW by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/4790
• Update Esolver and DeePKS (5th) by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/4809
• Refactor: remove globalV from hsolver_pw by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/4764
• Keep refactoring DeePKS module (the third one) by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/4777 ### Code Quality
• Code Quality: polish the docs in Symmetry Class and remove some unused functions by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/4776 ### Docs
• Doc: Correct the formula of $\Delta\rhoR$ in the annotation of scfthr_type. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/4683
• Docs: adjust read the docs grammar as suggested by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/4730
• Docs: add docs for runningscf.log file in docs/advanced/inputfiles. by @JohnYan98 in https://github.com/deepmodeling/abacus-develop/pull/4771
• Tool: for Gaussian cube file manipulation (Useful Information: ABACUS+Bader charge analysis) by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/4684 ### New Contributors
• @JohnYan98 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/4771

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.7.1...v3.7.2

- C++
Published by dyzheng almost 2 years ago

abacus-develop - v3.7.1

CI

• Remove unused workflow by @caic99 #4512
• build docs only for main repo by @caic99 #4306 ## Fix
• Move Vxc output from afterscf to afterall_runners by @maki49 #4497
• Remove the dependency of write_dmr on globalV::NLOCAL by @pxlxingliang #4500
• Fix no STRUION1 file output by @hongriTianqi #4506
• Fix initTableSpherical_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::readwfcnao 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 nkstotibz and kvecd_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 ORBtablephi 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 diagcomminfo 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 LocalOrbitalCharge 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 getS failed when smearingmethod 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 https://github.com/deepmodeling/abacus-develop/pull/4662

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.7.0...v3.7.1

- C++
Published by dyzheng almost 2 years ago

abacus-develop - v3.7.0

What's Changed

Feature

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

Fix

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

Test

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

Perf

• Perf: Optimize hsolver GPU code (useful information of GPU optimization: _syncwarp() should be used instead of _syncthreads()) by @OldDriver233 in https://github.com/deepmodeling/abacus-develop/pull/4295
• Perf: remove unnecessary sync for cuda ops by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/4361
• Perf: reduce data transmission in the GPU code of module_gint by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/4356
• Perf: use less memory and optimize performance to calculate force and stress in pw base by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/4047

Docs

• doc: correct the typo in input-main.md by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/4423
• Docs: add docs for --version and --check-input by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/4428

Refactor

• Refactor: redesign the constructor and member variables of davsubspace class by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/4330
• Update beforeallrunners in ESolver by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/4334
• Add and Remove some functions in klist.h etc by @Haerxile in https://github.com/deepmodeling/abacus-develop/pull/4257
• Update write_potential and "others" function in ESolver by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/4336
• Update the 'calculation' description in the documents and fix a small bug in elecstateenergy.cpp, update setforce and setstress in LCAOmatrix by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/4340
• refactor: separate the printpsi from wfc2dtogrid and remove the invalid call by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/4268
• refactor: remove the usused LOC in getForceStress by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/4343
• Modify the average electrostatic potential script （Useful Information：How to plot electrostatic potential） by @xdzhu in https://github.com/deepmodeling/abacus-develop/pull/4350
• Refactor: replace cudamalloc and cudafree with cudamemwrapper by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/4347
• Refactor: Remove DiagoIterAssist dependencies in DiagoDavid by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/4346
• CI: add pre-commit.ci to apply clang-format and clang-tidy fixes by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/4225
• Using the standard CUDA <<<...>>> syntax to avoid compilation errors. by @LiuXiaohui123321 in https://github.com/deepmodeling/abacus-develop/pull/4362
• Refactor: add alternatives to functions LOWF::gamma_file and LOWF::allocate_k by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/4331
• Refactor: change R_index in class AtomPair to type ModuleBase::vector3<int> by @DylanWRh in https://github.com/deepmodeling/abacus-develop/pull/4243
• Refactor: remove Kubo-Greenwood and DOS functions from esolver by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/4355
• Add header file when using memset() function to avoid compi… by @LiuXiaohui123321 in https://github.com/deepmodeling/abacus-develop/pull/4380
• Refactor: replace pointer to Diago_DavSubspace with object by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/4386
• Refactor: delete some useless files in module_psi/kernel/ folder by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/4391
• bug: warning_quit when reading WFC file failed. by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/4388
• Refactor istate_charge.cpp using new DensityMatrix class by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/4392
• Refactor: remove unused class Output_Interface by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/4394
• Update LCAOmatrix and related functions and delete LCAOgen_fixedH by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/4400
• Add several warning quits in DensityMatrix and Gint when parameters are not initialized by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/4389
• delete 31 double arrays in LCAOmatrix, add a new class named forcestress_arrays.h used in force and stress calcualtions by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/4407
• Refactor: Initial removal of Hamilt from diag_once func in Davsubspace by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/4398
• Refactor: Mulliken output codes with more flexible io interfaces by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/4359
• Refactor: extracted transpose parameter checking routine of gemm/v by @OldDriver233 in https://github.com/deepmodeling/abacus-develop/pull/4279
• Adding comments and modifying properties in the PW module by @DoctorDra in https://github.com/deepmodeling/abacus-develop/pull/4405
• Refactor: remove useless function from wavefunc by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/4408
• Refactor: move snappsibetahalftddft to moduletddft by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/4414
• Refactor: Initial removal of psi::Psi from Diago_DavSubspace by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/4416
• Use Vector to replace new and delete in gint，spilt gint_tools and change Makefile,remove ORB in gint by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/4353
• Refactor: 1. change "enum calculationtype" to "enum class calculationtype" for safety by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/4319
• Refactor: delete some variables of LCAO_Matrix by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/4415
• refactor: output sparse DMR by OutputHContainer instead of outputdm1.h/cpp by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/4374
• Refactor: replace pointer to Diago classes with object by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/4409
• Build: disable build libm by default by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/4419
• Refactor: remove the dependency of Hloc_fixedR from LCAO_Matrix. by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/4434
• refactor: remove outwfcflag in ElecStateLCAO by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/4438
• Build: add possible lib name for tf by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/4421
• Refactor: unified two-center integration interface by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/4441
• adding a fuction in DiagoElpa by @AmengFromCDH in https://github.com/deepmodeling/abacus-develop/pull/4304
• Refactor: delete some unused functions in LCAO_Matrix by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/4446
• add function getglobalrow/colsize() in parallel2d by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/4440
• Refactor: remove GlobalV in some parallel classes by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/4445
• Refactor: removal of ORBgentables in modulehamiltlcao and module_esolver by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/4452
• refactor: remove the useless DMR in Gintinout by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/4456
• Refactor: remove the inheritance in Gint by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4462
• Refactor: remove allocatepsiinit, initialize_psi by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/4449
• refactor: replace LOC.ParaV-> by orbcon.ParaV. in ESolverKSLCAOTDFT by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/4465
• delete sparse file and Optimize global memory access by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/4467
• Refactor: remove DiagoIterAssist::diagH_subspace from dav-subspace by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/4470
• add cusolvermp lib to ABACUS and edit gint to adopt multicards, use for multi node multi cards by @goodchong in https://github.com/deepmodeling/abacus-develop/pull/4453
• Build(deps): Bump docker/build-push-action from 5 to 6 by @dependabot in https://github.com/deepmodeling/abacus-develop/pull/4474
• Refactor: remove the use of LOWF in istate_envelope by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/4468
• Refactor: remove the LOWF class from ABACUS code by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/4469
• refactor: remove LOC in istate_charge by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/4476
• Refactor: remove dHRx_soc_sparse, dHRy_soc_sparse, dHRz_soc_sparse from LCAO_Matrix class. by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/4486
• remove the useless const for the function return of int type by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/4495
• Refactor: remove ORBtablebeta & ORBtablealpha and decouple center2orb-orb & moduleio from ORBtablephi by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/4485
• version 3.7.0 by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/4502

New Contributors

• @xdzhu made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/4350
• @DoctorDra made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/4405
• @goodchong made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/4453

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.6.5...v3.7.0

- C++
Published by dyzheng almost 2 years ago

abacus-develop - v3.6.5

What's Changed

Feature

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

Fix

• Fix: address the atomicAdd error by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/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 https://github.com/deepmodeling/abacus-develop/pull/4200
• Fix: add one whitespaces between each column of scf stdout by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/4252
• Fix: fix the bug in dav gpu code and add more integrate test for GPU by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/4265
• Fix: makefile cannot compile tests in module_pw by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/4270
• Fix: fix cusolver error under multi-k situation by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/4278
• Fix: present orb_matrix file is not safely written/renamed by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/4299

Perf

• Perf: split code_gen.cpp to reduce compilation time by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/4210
• Perf: optimize single-process performence of cusolver by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/4191
• Perf: optimize single-process performence of cusolver by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/4191
• Perf: Incorporate OpenMP in the force and rho computations on the GPU by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/4280
• Perf: optimize psirdot function in gintrho_gpu.cu by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/4326

Refactor

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

Test

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

Doc

• Docs: Doxygen Documentation Deployment by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/4264

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.6.4...v3.6.5

- C++
Published by dyzheng about 2 years ago

abacus-develop - v3.6.4

What's Changed

Doc

• correct the description of angle1 and angle2 in stru.md by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/4213 ### Feature
• loading equivariant deepks model by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/4137 ### Feature
• Add PEXSI Support for Gamma Only LCAO Calculation by @Flying-dragon-boxing in https://github.com/deepmodeling/abacus-develop/pull/3561
• compute module_gint by GPU by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/4109
• enable uspp in upf100 format by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/4151
• enhance PSI Constructor: Lower Peak Device Memory Usage by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/4154
• set OpenMP thread num to a proper default value by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/3943 ### Fix
• add ModuleBase::timer::tick("Symmetry","analy_sys"); by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/4221
• address single precision error of dcu by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/4201
• default and force set symmetry=0 with efield by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4209
• enable outmatr in nscf calculation by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/4084
• fix HR output in tddft by @ESROAMER in https://github.com/deepmodeling/abacus-develop/pull/4150
• fix add-Hexx condition and remove the redundant OperatorEXX in NSCF by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4186
• fix compiling failure in CI test by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/4198
• fix intel compiler warnings by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/4166
• fix wrong output of S(k) in TDDFT calculation by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/4148
• memory: modify hpsi interface in diagHsubspaceinit func by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/4167
• recover the behavior of print_tau for ase interface by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/4197
• revert "Test: supplementary use of Memory::record to record memory (#4129) by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/4189
• various matrix elements calculations in orbital generation by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/3940
• wrong memory record in vkb by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/4206 ## Refactor
• SphericalBesselTransformer cleanup by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/4152
• Update ESolver by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/4157
• clean up BLACS initialization in Parallel_2D by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/4207
• more light-weighted formatter library by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/4114
• optimize castmemoryop by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/4160
• refactor psi::memory namespace and add module_device in module_base by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/4141
• remove template on relax_driver by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/4172
• replace GlobalC in module_gint by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/4164 ### Test
• supplementary use of Memory::record to record memory by @Religious-J in https://github.com/deepmodeling/abacus-develop/pull/4129
• zdotrealop (and some other math ops) benchmark on cpu by @Critsium-xy in https://github.com/deepmodeling/abacus-develop/pull/3840

New Contributors

• @Flying-dragon-boxing made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/3561
• @Religious-J made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/4129

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.6.3...v3.6.4

- C++
Published by dyzheng about 2 years ago

abacus-develop - v3.6.3

What's Changed

Feature

• Feature : descriptors for equivariant DeePKS by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/3894
• Feature : reading and writing of h(r) and dm(r) in npz format by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/4066
• Feature: write local-XC and EXX part of band(orbital) energy along with the XC matrix by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/4013
• Feature: add device error check for functions within device.cpp by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/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 https://github.com/deepmodeling/abacus-develop/pull/4147

Docs

• Docs: add docs about parameter symmetry by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/4073
• Docs: remove extra ``` by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/4133
• Docs: delay release of deltaspin due to bugs by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/4146

Fix

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

Refactor

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

Build & Test

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

New Contributors

• @Luc1anoo made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/4134
• @LiuXiaohui123321 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/4147

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.6.2...v3.6.3

- C++
Published by dyzheng about 2 years ago

abacus-develop - v3.6.2

Feature

• output times for lambda inner loop by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/3982
• output mag force in spin constraint calculation by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/4037
• add pwdiagndim parameter to adjust efficiency for users by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/3998 ## Fix
• fix issue 3985 about dcu compiling by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/3986
• bug in plot-tools by @1041176461 in https://github.com/deepmodeling/abacus-develop/pull/3990
• remove the dependence of EXX on RPA by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/3969
• remove parameter_pool.cpp in CMakeLists.txt by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3983
• bug of out_band when kpar > 1 by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/3963
• multiple memory leak and array access out of bound by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/3997
• memory leak in tddft by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/4012
• tddft memory leak by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/4020
• some variables from pointers to vector by @AmengFromCDH in https://github.com/deepmodeling/abacus-develop/pull/3977
• pointers to vectors by @DylanWRh in https://github.com/deepmodeling/abacus-develop/pull/3980
• new-delete with stl::vector in HEwaldpw.cpp by @QztOc07 in https://github.com/deepmodeling/abacus-develop/pull/3996
• pointers to vectors in bessel_basis.cpp by @Fisheory in https://github.com/deepmodeling/abacus-develop/pull/3993
• output final mag instead of initial mag in STRUIOND by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/4044
• add a check_rho() to avoid negative charge density by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/4053 ## Test and Docs
• case test for noncolin force by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/4048
• update cuda tests by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/4032
• add some docs by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/4039
• update clang-tidy config by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/4010
• format CMakeLists.txt using cmake_format by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/4014
• update version by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/4061
• add docs about using MPI in docker. by @grysgreat in https://github.com/deepmodeling/abacus-develop/pull/4060 ## New Contributors
• @QztOc07 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/3996

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.6.1...v3.6.2

- C++
Published by dyzheng about 2 years ago

abacus-develop - v3.6.1

What's Changed

Feature

• Add INPUT parameter bands_to_print for LCAO basis set by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/3934
• Add a new Davidson iteration method called subspace davidson for pw basis by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/3903
• Enable 'calculation=test_memory" function again by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/3919
• add force and stress output for noncollinear calculation with soc by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/3933
• add so-called U-Ramping method to improve DFTU convergence by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3890
• read and write Hexx(R) in CSR format by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/3727 ### Fix
• Bug when kpar > 1, nspin=2, and cell-relax by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/3957
• Fix mistakes in TDDFT docs by @ESROAMER in https://github.com/deepmodeling/abacus-develop/pull/3841
• Fix the hexadecimal output in MD with OFDFT by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/3896
• Initialize an int variable "nrotkm" in klist.cpp by @randomname23333 in https://github.com/deepmodeling/abacus-develop/pull/3908
• Initialize variable "nousec4" in bessel_basis.cpp by @Fisheory in https://github.com/deepmodeling/abacus-develop/pull/3910
• Initialized some variables in projgen.cpp by @Haerxile in https://github.com/deepmodeling/abacus-develop/pull/3905
• Update bessel_basis.cpp by @bot10032 in https://github.com/deepmodeling/abacus-develop/pull/3911
• array overreach in psi2rho of uspp by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/3961
• change the unit of decay gradient by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/3826
• compiling warning in veff_lcao.cpp by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3901
• delete an extra bracket by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3863
• dos plot for nspin=2 by @1041176461 in https://github.com/deepmodeling/abacus-develop/pull/3928
• fix a bug in get_dmk_vector() and make some refactor of get-function by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3893
• initial the file : source/moduleri/RI2DComm.cpp and ABFConstruct by @RobertRainbow in https://github.com/deepmodeling/abacus-develop/pull/3898
• initialize some variables by @DylanWRh in https://github.com/deepmodeling/abacus-develop/pull/3846
• initialize some variables by @Esperanzalukas in https://github.com/deepmodeling/abacus-develop/pull/3904
• initialize some variables by @yang2022i in https://github.com/deepmodeling/abacus-develop/pull/3917
• initialize variables by @Zjhjunhao in https://github.com/deepmodeling/abacus-develop/pull/3887
• initialized winput::imp_pao = 0 in winput.cpp by @charches in https://github.com/deepmodeling/abacus-develop/pull/3897
• llkinitialization of readatoms.cpp by @Luckken21 in https://github.com/deepmodeling/abacus-develop/pull/3900
• memory record for wrapper data in HContainer by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3962
• potentially uninitialized variables in calculation by @OldDriver233 in https://github.com/deepmodeling/abacus-develop/pull/3834
• some variables initialized by @AmengFromCDH in https://github.com/deepmodeling/abacus-develop/pull/3858 ### CI
• Mirror the repository to Gitee by @njzjz-bot in https://github.com/deepmodeling/abacus-develop/pull/3952 ### Docs
• A clearer notification for the easy installation part by @flinky-ai in https://github.com/deepmodeling/abacus-develop/pull/3871
• Update description for ESolver by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/3828
• update the default recommended requirements for conda by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/3924 ### Perf
• Improve the performence of dav-subspace method in pw basis by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/3953
• use converged occupation matrix for initial DFTU calculation in MD calculation by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3837 ### Refactor
• Improve the C++ code quality by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/3945
• Keep updating esolver and related source files by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/3853
• LCAO refactor step 4 by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/3921
• Refactor LCAO code Step 3 by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/3914
• Refactor LCAO step 2 by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/3874
• Refactoring LCAO codes. by @mohanchen in https://github.com/deepmodeling/abacus-develop/pull/3860
• Remove direct references to GlobalV related to function read_cube. by @Cstandardlib in https://github.com/deepmodeling/abacus-develop/pull/3824
• Update ORB_atomic.cpp by @aFlyingOctopus in https://github.com/deepmodeling/abacus-develop/pull/3835
• Update berryphase.cpp by @Pureorangeade in https://github.com/deepmodeling/abacus-develop/pull/3876
• Vector instead of New, changed by Linbo Cao by @RobertRainbow in https://github.com/deepmodeling/abacus-develop/pull/3975
• change namespace A::B{} to namespace A{namespace B{}} by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/3960
• exchange some pointers into vectors by @Zjhjunhao in https://github.com/deepmodeling/abacus-develop/pull/3965
• replace with vector by @jwsyzy in https://github.com/deepmodeling/abacus-develop/pull/3972 ### Test
• Save simpson test results to file by @jieli-matrix in https://github.com/deepmodeling/abacus-develop/pull/3842
• add unit test of DFTUNew and refactor some code by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3814
• modify the precision criteria of Simpson algorithm by @jieli-matrix in https://github.com/deepmodeling/abacus-develop/pull/3849
• save precision results to file when building unit tests by @jieli-matrix in https://github.com/deepmodeling/abacus-develop/pull/3829

New Contributors

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

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.6.0...v3.6.1

- C++
Published by dyzheng about 2 years ago

abacus-develop - v3.6.0

What's Changed

Feature

• Feature: release numerically stable QO with hands-on manual in tools/qo/ by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/3669
• Feature: make mixing restarts if mixing_restart is smaller than drho by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3681
• Feature: Pythonization of ModuleNAO by @jieli-matrix in https://github.com/deepmodeling/abacus-develop/pull/3642
• Feature: Add readin-json support by @grysgreat in https://github.com/deepmodeling/abacus-develop/pull/3648
• Feature: Pythonization of NumericalRadial by @jieli-matrix in https://github.com/deepmodeling/abacus-develop/pull/3712
• Feature: output dkin for metaGGA calculations by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3700
• Feature: Visualize numerical orbital in pyabacus by @jieli-matrix in https://github.com/deepmodeling/abacus-develop/pull/3726
• Feature: enable the construction of RadialSet from individual spherical Bessel function by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/3721
• Feature: QO MPI parallelization on both k and cell vector R when calculating overlap matrix by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/3707
• Feature & Refactor: restart from Hexx by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/3451
• Feature: new method of DFT+U calculation, add parametor "onsite_radius" for projections modulation. by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3682

Tests

• Test: upload file for unittest of toQO::read_ovlp by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/3724
• Test: add tests for jY-jY two-center integrals by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/3734
• Test: add pyabacus CI test by @jieli-matrix in https://github.com/deepmodeling/abacus-develop/pull/3750
• test: in integrate test, skip running test if test folder do not exist. by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/3793
• test: set ENABLE_RAPIDJSON=ON in dockerfile to output abacus.json by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/3788

Refactor

• Refactor: move Module_IO::output_radial into RadialSet class to make module_io and module_nao decoupled by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/3680
• Reflactor: new json array support and add json tree of abacus-output by @grysgreat in https://github.com/deepmodeling/abacus-develop/pull/3687
• Refactor: Removed GlobalVs related to function ModuleIO::write_dm by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/3797
• Refactor: Removed GlobalVs related to moduleio/istateenvelope.cpp by @AsTonyshment in https://github.com/deepmodeling/abacus-develop/pull/3801
• Refactor: remove some global variables in readdm and readwfc_nao by @dzzz2001 in https://github.com/deepmodeling/abacus-develop/pull/3794

Bug Fixes

• Fix: standalone FindBLAS.cmake, mislink to global-visible lib by @yizeyi18 in https://github.com/deepmodeling/abacus-develop/pull/3623
• Fix outdated comment by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/3694
• Fix: Support pseudopotential with dense grid by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/3678
• Fix: fix bugs in TB2J docs by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3709
• Fix: delete useless version info in CMakeList.txt by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3731
• Fix: no calnlmtot in calforcestress and onsiteradius > rcutNAOs by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3732
• Bug: fix undefined symbol in pyabacus by @jieli-matrix in https://github.com/deepmodeling/abacus-develop/pull/3740
• Bug: Fix intel undefined error in pyabacus by @jieli-matrix in https://github.com/deepmodeling/abacus-develop/pull/3742
• Fix: error with skipping no_U elements by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3748
• Fix: automatically turn off symmetry when not all atoms are moveable by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/3738
• Bug: Fix Intel compile warnings by @jieli-matrix in https://github.com/deepmodeling/abacus-develop/pull/3756
• Fix: fix a json in init-element. by @grysgreat in https://github.com/deepmodeling/abacus-develop/pull/3818
• fix: the natom in abacus.json by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/3822
• Fix: Support LPS in psp6 format by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/3741
• Fix FindLibxc.cmake to use /usr/include as include directory by @yizeyi18 in https://github.com/deepmodeling/abacus-develop/pull/3771
• Fix: update the default two-center integration algorithm for Makefile build by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/3773
• Fix: warn not to set nupdown in deltaspin calcualtion by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/3765
• Fix: ELPA test compile by @yizeyi18 in https://github.com/deepmodeling/abacus-develop/pull/3774
• fix the output value of ediff in abaucs.json by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/3787
• Fix: fix cases by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3804
• Fix: warning message of nspin=4 by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3791
• Fix: timer error of Veff::contributeHR in gamma_only calculation by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3799
• Fix: fix scf_nmax restart by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3808
• Refactor&Fix: remove normalization of numerical atomic orbitals in psi_initializer by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/3716

Build

• add codecov token by @njzjz in https://github.com/deepmodeling/abacus-develop/pull/3683
• install: write the commit to commit.h instead of setting the macro COMMIT by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/3692
• Toolchain modification by @QuantumMisaka in https://github.com/deepmodeling/abacus-develop/pull/3733
• Build: fix clang-format file format by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/3736
• add lapack/blas wrapper as suggested in #3706 by @yizeyi18 in https://github.com/deepmodeling/abacus-develop/pull/3757

Documentation

• Docs: Add docs for pyabacus by @jieli-matrix in https://github.com/deepmodeling/abacus-develop/pull/3697
• add TB2J interface docs (#3702) by @Shen-Zhen-Xiong in https://github.com/deepmodeling/abacus-develop/pull/3703
• docs: add the link for conda FAQ by @njzjz in https://github.com/deepmodeling/abacus-develop/pull/3728
• Docs: add a faq by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3723
• Doc: update doc about EXX restart and symmetry by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/3764
• Doc: add a warning in pull request template by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/3768
• Docs: Add json docs. by @grysgreat in https://github.com/deepmodeling/abacus-develop/pull/3754
• docs: fix the comment in abacus.json by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/3784

New Contributors

• @dzzz2001 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/3794

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.5.4...v3.6.0

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Published by dyzheng over 2 years ago

abacus-develop - v3.5.4

Feature

• Feature: Added json array support. Implement init json by @grysgreat in https://github.com/deepmodeling/abacus-develop/pull/3612
• Feature: extended support on arbitrary atom symbols defined in STRU to calculate QO_OVLP data by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/3651
• Feature: add a new parameter nelec_delta by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3641
• Feature: including the Slater screening to more accurately estimate the hydrogen radial function by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/3633 ## Refactor
• Test: add a new UnitTest to protect save_DMR() by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3659 ## Bug Fixes
• Fix: fix accessing out-of-bounds in save_DMR() with changed nnr by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3620
• Fix: correct the way to use two-center-intergral and support more hydrogen-like orbitals strategy by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/3606
• Fix: mullikencharge error for magnetismatom_y by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3635
• Fix: fix nbands<ncpus in atom example by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3636
• Fix: error in reading sc.json file by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/3638
• Fix: reuse elpahandle to avoid memoryleak by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3637
• Fix: fix the bug when reuse the numerical_basis class instance by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/3615
• Fix: the bug of possible large movement of atom position caused by periodicity in BFGS method by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/3658
• Fix: analyze the spin-up part's symmetry for AFM cases by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/3666
• Fix: change error to warning in Symmetry for user friendliness by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/3670 ## Build
• Toolchain 2024.1 by @QuantumMisaka in https://github.com/deepmodeling/abacus-develop/pull/3619

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.5.3...v3.5.4

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Published by dyzheng over 2 years ago

abacus-develop - v3.5.3

Feature

• Refactor&Feature: Rebuild rapidjson module. by @grysgreat in https://github.com/deepmodeling/abacus-develop/pull/3545
• Feature: Add json array support and unit test. by @grysgreat in https://github.com/deepmodeling/abacus-develop/pull/3584
• Feature: support doublegrid in mixrhorecipnew() by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3577
• Feature: TDDFT velocity gague by @ESROAMER in https://github.com/deepmodeling/abacus-develop/pull/3576
• Feature: Pythonization of math_integral in Module Base by @jieli-matrix in https://github.com/deepmodeling/abacus-develop/pull/3574 ## Refactor
• Refactor: namespace ABFs_Construct::PCA by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/3546
• Refactor: chargemixing::setmixing() by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3596
• Refactor: split ChargeMixing::setmixing into setmixing and initmixing by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3601
• Refactor: let ChargeMixing::innerproductreciphartree supports all cases by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3604
• Refactor: rename Kerkerscreenrecip() and add more UnitTests to protect Charge_Mixing by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3609 ## Bug Fixes
• Fix: add docs and example to show how to perform magnetic calculations of atomic systems by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3571
• Fix the bug that the Wannier90 interface does not report error informations when reading files under MPI. by @jingan-181 in https://github.com/deepmodeling/abacus-develop/pull/3563
• Fix: Address compilation warnings in clang compiler by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/3593
• Fix: memory leak in module_nao by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3602 ## Build
• CUDA: Add device error check for CUDA API and device function by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/3575
• GPU: Add rocm error check by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/3585 ## Documentation
• Docs: add introductions to ci/cd and new modules by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/3610

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.5.2...v3.5.3

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Published by dyzheng over 2 years ago

abacus-develop - v3.5.2

What's Changed

Feature

• Accelerate: reduce unnecessary computation due to the calculation of the overlap matrix in the cg method by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/3556
• Feature: enable restart charge density mixing during SCF by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3542
• Feature: Add ENABLE_RAPIDJSON option to control the output of abacus.json by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/3519
• Feature : printing band density by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/3501
• Feature: support segment split in kline mode in KPT file and out_band band output precision control, 8 as default by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/3493
• Feature: add python wrapper for math sphbes by @jieli-matrix in https://github.com/deepmodeling/abacus-develop/pull/3475
• Build: add ccache to accelerate the testing process by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/3509
• Build: Improving CMake performance for finding LibXC and ELPA by @yizeyi18 in https://github.com/deepmodeling/abacus-develop/pull/3478
• Feature: enable the computation of zeros of multiple spherical Bessel functions in one call by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/3449

Bug Fixes

• fix: bug in Autotest.sh when result.ref has no totaltimeref by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/3523
• Fix : unit test of module_xc by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/3524
• Fix: omit small magnetic moments to avoid numerical instability by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/3530
• Fix: fix multiple compiler warnings by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/3515
• Fix: print the default precision flag by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/3496
• Fix: add blas support for FindLAPACK.cmake by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/3497
• Fix: fix bug in mulliken charge calculation by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/3503
• Fix: avoid infinite loop when meeting badbit or failbit in reading STRU by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3506
• Fix: cuda build target by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/3276
• Build: fix compatibility issue against toolchain install by @yizeyi18 in https://github.com/deepmodeling/abacus-develop/pull/3540

Refactor

• Refactor: namespace ConvCoulombPot_K by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/3446

Tests

• Test: run INPUT.Default() in every process in InputParaTest by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3490
• Test: more unittests for QO - arbitrary orbital selection by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/3499
• Test: Configure performance tests for math libraries by @jieli-matrix in https://github.com/deepmodeling/abacus-develop/pull/3511

Documentation

• Docs: to avoid the misunderstanding in docs by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3518
• Docs: fix a missing depencency in conda build env by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/3508
• Docs: correct some docs about mp2 smearing method by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3533
• Docs: add some docs for PR#3501 by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3537
• Update input-main.md by @jingan-181 in https://github.com/deepmodeling/abacus-develop/pull/3551

New Contributors

• @yizeyi18 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/3478

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.5.1...v3.5.2

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Published by dyzheng over 2 years ago

abacus-develop - v3.5.1

Feature

• Feature: Quasiatomic Orbital (QO) implement - immediate by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/3236
• Feature: autoset efield related parameters by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/3432
• add note if no INPUT_PARAMETERS in INPUT card by @Satinelamp in https://github.com/deepmodeling/abacus-develop/pull/3407
• Refactor&Feature: add default value controlling decimal length of output for out_mat_hs 1 case and expose user control keyword out_ndigits by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/3377
• Feature: Pythonization of Two-Center Integral Module by @jieli-matrix in https://github.com/deepmodeling/abacus-develop/pull/3349
• Feature: enable using spherical Bessel coefficients as an alternative to numerical atomic orbital file by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/3404
• Feature: support list input parse and multiple values for bessel_nao_rcut by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/3454
• Feature: support QO can be installed like python setup.py install and use as import abacus2qo by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/3463
• Feature: support precision control for out_mat_hs keyword and default value set to 8 by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/3468
• Feature & Refactor: write XC matrix in KS-wfc representation and unify matrix-writing functions by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/3441
• Feature: Add CUDA support for stress_mgga function by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/3474
• Feature: Autoset a finite magmon if STRU does not specify a finite one by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3453
• Feature: Add rocm implementation for mgga by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/3479
• Feature: add cg method for lcao basis by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/3473
• Feature&Refactor: multiple values input now is supported by QO by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/3483

Refactor

• Refactor: delete tmp files in md/relax by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/3427
• Refactor: ExxLRI::calexx_elec(Ds) by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/3429
• Refactor: move rho_mag from Charge into Charge_Mixing, making them independent of each other by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3435
• Refactor：Support custom HexxR to OperatorEXX by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/3470

Bug fix

• Fix: bug of training force and stress with DeePKS by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3444
• Fix: the bug of garbled output by @Zhuxuegang2022 in https://github.com/deepmodeling/abacus-develop/pull/3458
• Fix: compare k-lattice in ibz_kpoint only when k-point is generated by Monkhorst-Pack by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/3442
• Fix: elpa memory leak by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/3472
• Fix: Remove backward-cpp tools by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/3480
• Fix: Fix single precision md bug by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/3481
• Fix : some minor modifications of PAW by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/3476

Test

• Test: add a UnitTest for AutosetMag in readatomposition() by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3471
• Test: add precision tests for zeros and derivatives in math sphbes by @jieli-matrix in https://github.com/deepmodeling/abacus-develop/pull/3445

Documentation

• Docs: Add instructions on using conda as build env by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/3466
• update version to 3.5.1 by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/3489

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.5.0...v3.5.1

- C++
Published by dyzheng over 2 years ago

abacus-develop - v3.5.0

What's Changed

Features:

• Feature: read in wfc from binary file for PW basis by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/3338
• Feature: read rho in G space from binary file in qe format by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/3303
• Feature: add a new parameter 'mixinggg0min' by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3305
• Feature: Building numerical atomic orbitals from spherical Bessel coefficients by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/3296
• Feature: mixing density and magnetism {mx,my,mz} separately for non-colinear calculation by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3330
• Feature: change default value of smearing from fixed to gauss by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3337
• Feature : implementing PAW force by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/3306
• Feature: a promising angle mixing method for non-colinear calculations by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3356
• Feature: enable lcaoinpw function on present version by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/3057 ### Refactors:
• Perf: save HR for spin-up and spin-down both in hamilt_lcao.cpp for delta-spin by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3299
• Refactor: refactor cg interface by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/3293
• Refactor: formatting kpoint information in running_${calculation}.log file and add kpoint reduction information output by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/3325
• Refactor: add values to hK rather than LM.Hloc in OperatorEXX::contribute_Hk by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/3322
• Refactor: Modify the wannier90 interface to support PW and LCAO basis sets. (support nonlinear calculation) by @jingan-181 in https://github.com/deepmodeling/abacus-develop/pull/3097
• Refactor: interface between new & old NAO (1/3): NumericalRadial & NumericalOrbitalLm by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/3353
• Refactor: output total pressure by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/3360
• Refactor: update toWannier90 interface with psiinitializernao by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/3371 ### Tests:
• Test: cancel previous runs on new commit pushed by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/3288
• Test: modify the reference of 184PWBNDKPARSDFTMALL/ALL by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/3369 ### Fixs:
• Fix: bug of PR #3299 by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3304
• Fix: get_wf with nspin=4 by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3302
• Fix: fix print Error of nspin with noncolin=1 by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3307
• Fix: calux before initscf to make first step mag rho consistent by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/3308
• Fix: output lambda after lambda_loop by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/3317
• Fix: Fix convergence problem of spin-polarized metaGGA calculation for nspin=2 by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3328
• Fix: fix default setting of constrain by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/3326
• Fix: delete threshold for weight of bands by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3345
• Fix: uspp bug caused by kpar>1 by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/3342
• Fix: setting the highest required cpp standard version by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/3277
• Fix: several bugs exceeded the upper limit of int by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/3341
• Fix test-warnings related to symmetry by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/3355
• Fix: move template LCAOMatrix::setmat2d() from LCAOmatrix.cpp to LCAOmatrix.hpp by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/3354
• Fix: Turn off two confusing warnings by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/3357
• Fix: add a WaringQuit if LATTICEVECTORS is missed in STRU for non-latName case by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3359
• Fix: wrong override in veff_lcao, and some error annotations by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3367
• Fix: gamma_only label calculating error for DeePKS by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3375
• Fix: autoset cond_nche in sKG by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/3372
• Fix: non-hermitian problem of h lambda by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/3381
• Fix: mismatch of DM with DeePKS in gamma_only case by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3387
• Fix: memory leak in Gint by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3399
• Fix: memory leak in tensor_map by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3405
• Fxi: fix bug in inputtestpara.cpp by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3403
• Fix: set default value of outwannierunk to false by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3411 ### Docs:
• Doc: correct smearing_sigma in doc by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3312
• Docs: correct some typos in docs. by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3348
• Docs: update docs about charge mixing by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3368
• Docs: add Brief Introduction of the Output Files by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3370
• Docs: correct a typo in contributing.md by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3393

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.4.4...v3.5.0

- C++
Published by dyzheng over 2 years ago

abacus-develop - v3.4.1 (2023/10/24)

What's Changed

• correct Autotest.sh by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/3051
• Docs: update readthedocs config by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/3044
• Feature : fixed a bug in PAW by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/3046
• doc: modify Pt-slab in examples to use a small structure. by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/3048
• Refactor: Add some Unit Tests and Comments in DensityMatrix by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3041
• CI: update building test commands by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/3049
• build: update cmakelists by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/3052
• Refactor: generalize force/stress_symmetry to symmetrize_vec3/mat3 by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/3022
• Refactor: change the order of #inlcude in some functions by @Satinelamp in https://github.com/deepmodeling/abacus-develop/pull/3008
• Test(precision): add the real gaunt function machine precision test . by @grysgreat in https://github.com/deepmodeling/abacus-develop/pull/3017
• Feature : parallelization of PAW by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/3054
• Refactor&Feature: Mixing module by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/2998
• Feature: uspp part in init_vnl by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/3045
• Refactor&Feature: templatize ESolver_KS_LCAO , unify ops/opsd, psi/psid; real-valued Davidson by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/3037
• Test : add gfortran in gnu docker by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/3061
• Feature : PAW with nspin = 2 by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/3059
• Docs: update issue templates with reminder for developers by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/3071
• Doc: update the description of charge mixing related parameters. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/3074
• Build: update Dockerfile.gnu with mpifort for paw test case by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/3079
• Feature : update energy calculation of PAW by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/3077
• Doc&Test: Enhance bpcg method by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/3075
• Docs: update issue and pr templates with reminders by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/3072
• Revert "Build: update Dockerfile.gnu with mpifort for paw test case" by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/3083
• Test: update sanitize test command by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/3085
• Feature: add force and stress output for all esolver by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/3067
• Bug fix: modify orbital labels order to match ylm.cpp by @1041176461 in https://github.com/deepmodeling/abacus-develop/pull/3084
• Refactor: support asymmetric DM for gint_kernel_rho by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/3087
• Test: update dynamic analysis command by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/3089
• Fix: integrate cases and compiling error by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3090
• Fix: remove PR check skipping the docs directory. by @baixiaokuang in https://github.com/deepmodeling/abacus-develop/pull/3092
• Fix: title of force output by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/3093

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.4.0...v3.4.1

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Published by dyzheng over 2 years ago

abacus-develop - v3.3.4 (2023/09/11)

What's Changed

Feature

• Feature: output the time cost of each record function to time.json by @pxlxingliang in #2875
• Feature: add abacus toolchain by @QuantumMisaka in #2857
• Feature: link with libpaw_interface by @wenfei-li in #2878
• Feature: support symmetry=0 for exx by @maki49 in #2868
• Feature: add Block-PCG support for ABACUS based on container::Tensor by @denghuilu in #2896
• Feature : support PAW in PW calculations (in progress) by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/2891

Refactor

• Refactor: add a function to return the data pointer of DMK[ik] by @WHUweiqingzhou in #2874
• Refactor: refactor module_container by @denghuilu in #2876
• Refactor: update the initialization method of temperature by @YuLiu98 in #2895
• Refactor: new two-center integral by @jinzx10 in #2904
• Refactor: move atom_in.h from surchem to base by @Zhuxuegang2022 in https://github.com/deepmodeling/abacus-develop/pull/2919
• Refactor: move "hPsi-call-act" procedure from OperatorPW into basic Operator and redesign act() interface by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2912

Bug Fix

• Fix: a new formatter library (issue #2601 and #2606) by @kirk0830 in #2859
• Fix: wrong results of wannier function by @Qianruipku in #2887
• Fix: output W90 in lcao basis calculation by @hongriTianqi in #2888
• Fix: update gnu-toolchain setup by @QuantumMisaka in #2893
• Fix: link bug of install_elpa.sh by @QuantumMisaka in #2900
• Fix: solve issue #2909 by @Liu-RX in #2910
• Fix: the repeat of rradial in `abfsccp` at abfs' cutoff by @maki49 in #2916
• Fix: probable installation error by @QuantumMisaka in #2903
• Fix: bugs of reading STRU ABFS_ORBITAL when NPROC>1 or RPA by @PeizeLin in #2882
• Fix: stick to strict floating model with intel compilers by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2927

Test

• Test: fix warning in 107PWoutWfcR by @hongriTianqi in #2873

Docs

• Doc: update issue templates by @hongriTianqi in #2877
• Doc: update installation guide with cuda by @maki49 in #2907
• Doc: add task list in issue templates by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2918

Full Changelog

https://github.com/abacusmodeling/abacus-develop/compare/v3.3.3...v3.3.4

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Published by dyzheng over 2 years ago

abacus-develop - v3.3.3 (2023/08/28)

What's Changed

Feature

• Feature : add pawvnlpsi and test by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/2839
• Feature : add pawnlpsi and test by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/2845
• Feature: design a new class DensityMatrix by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/2832 ## Refactor
• Refactor: add Ekineticnew and Nonlocalnew and split constructor and allocater of BaseMatrix/AtomPair/HContainer by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2827 ## Bug Fix
• Fix: Support to output the electrostatic potential in OFDFT calculation. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/2818
• Fix: Support cell-relax with OFDFT. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/2856
• Fix: PBE loop when in INPUT dft_functional==HF by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/2850 ## Test
• Test: improve sparsematrixtest by TYPED_TEST by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2834 ## Docs
• Docs: add documents about how to run unit tests by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2836 ## Full Changelog https://github.com/abacusmodeling/abacus-develop/compare/v3.3.2...v3.3.3

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Published by dyzheng over 2 years ago

abacus-develop - v3.3.1 (2023/07/28)

What's Changed

Feature

• added paw_atom class and test by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/2731
• added accumulate_rhoij by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/2734
• add energy output in lj/dp by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2737
• New method to dynamically change symmetry_prec during cell-relax by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2736
• support reusing blacsctxt in `Parallel2D::set_desc` by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2744
• Add a output interface for hcontainer and a sparse matrix class for CSR io by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2745
• Add CSR file reader classes in module_io by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2754

Refactor

• rename and privatize index mapping arrays in Parallel_2D; simplify deepks interfaces by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2697
• Gaunt table implemented for module_nao by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2704
• implementation of two-center integral table in module_nao by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2710
• separate 2d-to-grid operation from Local_Orbital_Charge into an independent class DMgamma_2dtoGrid by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2748
• input model rewritten by @grysgreat in https://github.com/deepmodeling/abacus-develop/pull/2671

Bug Fix

• charge extrapolation in sdft-md by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2733
• an assert in symmetry by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2720
• bug when using scan with kpar > 1 by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/2735
• error in specific situations refers to 2208 by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2742
• update code for S(t+dt/2) by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/2753
• change R in LCAOHamilt::calculateHRexxsparse(), to alleviate the output Hexx(R) errors for few k-points by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/2749
• DeePKS for nspin = 2 and gamma point by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/2755
• fix the atom sequence check in modulecell/readatoms.cpp (issue #2721) by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/2739

Test

• simplify compiling ucell info in UNIT tests by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2747

Docs

• fix dead links for vdw-d3 by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/2741
• add some details of UnitTest and Converge in Documentation by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/2752

New Contributors

• @WHUweiqingzhou made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/2752
• @grysgreat made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/2671

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.3.0...v3.3.1

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Published by dyzheng over 2 years ago

abacus-develop - v3.4.4

What's Changed

Feature

• a new mixing method for magnetic calculations by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3226
• implement deltaspin for collinear case by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/3220
• add interface to paw_force by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/3238
• implement stress for mgga nspin = 2 by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/3263
• condsmear for sKG & Fix: catchproperties.sh by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/3282

Refactor

• Use hartree-like sum to unify the definition of drho by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3258
• Simplify esolver_of.cpp by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/3248
• modify all HContainer objects to wrapper case by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3213
• charge_mixing by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/3250
• Better zero-finding algorithms for spherical Bessel functions by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/3269
• add scscfnmin to control min scf steps before spin constraining by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/3270
• Newcusolver by @A-006 in https://github.com/deepmodeling/abacus-develop/pull/3261
• opitimize performance of Deepks by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3256
• Structure symmetrization during relax by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/3247 ## Fix
• add float_fftw error message by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/3287
• two bugs in PAW by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/3217
• optimize the IO of lcao-wfc and charge by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/3264
• cuda and rocm bugs by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/3286
• right criterion in Nonlocal Operator for LCAO code by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3189 ## Build & Test
• update MKL version for ELPA by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/3227
• Toolchain-2023.5-hotfix：LibRI, Libnpy and others link update by @QuantumMisaka in https://github.com/deepmodeling/abacus-develop/pull/3224
• change workflows related to intel image to fix the CI errors. by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3231 ## New Contributors
• @A-006 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/3261

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.4.3...v3.4.4

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Published by dyzheng over 2 years ago

abacus-develop - v3.4.3

What's Changed

Bug fix

• Fix init_wfc=file by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/3140
• Fix Psi(T*) by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/3056
• Fix: uspp stress bug caused by structure factor by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/3155
• Fix&Feature: fix segment fault and unstale of FFTW by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/3157
• Fix: fix a bug in y direction charge density in nc calculation by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/3163
• Fix gpu compiler warnings by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/3172
• Fix: Abnormal energies in z direction mag for an isotropic magnetic system by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/3177
• Fix: fix dm output error by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/3182
• Fix: fix icpx compilation warnings within wf_atomic.cpp by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/3185
• Fix: fix GPU ut error by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/3186
• Fix : plot-tool dipole.py by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/3134
• Fix a segment fault in distributing lcao wavefunction by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/3191
• Fix: serachradius is fixed to 0.01 Bohr in testneighbor by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/3202
• Fix an error due to too-small symmetry_prec by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/3200
• Fix: memory access out of bound by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/3205

Feature & Performance

• Perform: optimize sKG function by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/3145
• Feature: add initsto_ecut by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/3149
• modify calling of PAW subroutines when running parallel by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/3160
• Feature : add initialization of rhoij by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/3164
• Feature : add mixing of compensation charge by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/3178
• Feature : CG diagonalization & mixing of dij in PAW by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/3192
• Feature: Enhance container tensor object by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/3171
• Feature: add wrapper mode for HContainer by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3162
• Feature: add coulomb potential calculation by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/3214
• Feature: support double type for CG by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/3153
• modify the default of symmetry_prec to 1e-6 by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/3175
• modify symmetry_autoclose to true by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/3193

Refactor

• Refactor: PWBasisBig inherits from PWBasisSup by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/3218

Build & Test & Doc

• Build: respect user defined CUDAARCHS by @njzjz in https://github.com/deepmodeling/abacus-develop/pull/3166
• Toolchain 2023.5 by @QuantumMisaka in https://github.com/deepmodeling/abacus-develop/pull/3196
• Test: upate input_test.cpp by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/3197
• Doc: add doc introductions for input/precision flag by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/3176
• Docs: correct scalapack-gvx into scalapack_gvx by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3190
• Build: enable address sanitizer for Intel oneAPI compiler by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/3216
• Build: fix torch build on cuda-12 by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/3203

Full Changelog: https://github.com/deepmodeling/abacus-develop/compare/v3.4.2...v3.4.3

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Published by dyzheng over 2 years ago

abacus-develop - v3.4.2

What's Changed

Feature: 1. Feature: Find the subgroup for a subtle symmetry_prec by @maki49 in PR #3096 2. Feature: output the hardware information in both the command line and the running_scf log by @denghuilu in PR #3127 3. Feature: improved implementation of kerker preconditioner by @WHUweiqingzhou in PR #3133 4. Implementation of deltaspin by @hongriTianqi in PR #3050

Bug Fix: 1. Fix: bug when nspin = 2, fixed smearing by @Qianruipku in PR #3080 2. Fix: symmetrize charge density in reciprocal space in any case by @maki49 in PR #3081 3. Fix: fix Memory::print_all() result error (#2307) by @Critsium-xy in PR #3109

Test: 1. Test: fix CMake file for test_deepks by @wenfei-li in PR #3100 2. Fix : multi-k PAW by @wenfei-li in PR #3110 3. Test: fix dynamic analysis command by @caic99 in PR #3120 4. In integrate test add force threshold of 0.0001 and stress threshold 0.001 by @Zhuxuegang2022 in PR #3088 5. Test: In integrate test add force threshold of 0.0001 and stress threshold 0.001 by @Zhuxuegang2022 in PR #3102

Documentation: 1. Doc: Detailed user guide at a symmetry error by @maki49 in PR #3105 2. Docs: make corresponding changes with PR#3133 by @WHUweiqingzhou in PR #3139

Refactor: 1. Refactor: EXX-DM by @maki49 in PR #3068

New Contributors

• @Critsium-xy made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/3109
• @AsTonyshment made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/3065

Full Changelog: https://github.com/deepmodeling/abacus-develop/compare/v3.4.1...v3.4.2

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Published by dyzheng over 2 years ago

abacus-develop - v3.4.0

Feature

• kinetic energy modification in vc-md by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2908
• output wfc lcao in binary format by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2931
• implement PAW by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/2941
• Band-first Psi by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2938
• support uspp in upf201 format by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2982
• add submodule libpaw_interface by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/3018
• initialize planewave basis wavefunction by numerical atomic orbitals by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/2983
• functions needed by uspp by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/3026
• Add binary (unformatted) file support for UNK file output in Wannier90 interface by @Liu-RX in https://github.com/deepmodeling/abacus-develop/pull/3036

Refactor

• use openMP in rhog_symmetry by @Satinelamp in https://github.com/deepmodeling/abacus-develop/pull/2915
• Add compare atom symbol between orbital file and pseudo *.upf file by @Zhuxuegang2022 in https://github.com/deepmodeling/abacus-develop/pull/2940
• update default value of chg_extrap by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2964
• Use complex type as the template argument for PW calculation by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/2965
• add memstat for TwoCenterTable & make new two-center method a compiler option by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/3003
• better management of SphericalBesselTransformer by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2981
• use HContainer to reconstruct Hamiltonian and DensityMatrix in LCAO code by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2985

Build

• Toolchain 2023.4 by @QuantumMisaka in https://github.com/deepmodeling/abacus-develop/pull/2966
• Build(deps): Bump docker/setup-buildx-action from 2 to 3 by @dependabot in https://github.com/deepmodeling/abacus-develop/pull/2987
• Build(deps): Bump docker/metadata-action from 4 to 5 by @dependabot in https://github.com/deepmodeling/abacus-develop/pull/2991
• Build(deps): Bump docker/build-push-action from 4 to 5 by @dependabot in https://github.com/deepmodeling/abacus-develop/pull/2990
• Build(deps): Bump crazy-max/ghaction-github-pages from 2 to 4 by @dependabot in https://github.com/deepmodeling/abacus-develop/pull/2989
• Build(deps): Bump actions/checkout from 3 to 4 by @dependabot in https://github.com/deepmodeling/abacus-develop/pull/2988
• CI: update submodules ahead of building phase by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/3006
• remove submodule libpaw_interface by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/3005
• Feature&Fix: Reintroduce ROCm Support to ABACUS by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/3011
• Build(deps): Bump aws-actions/configure-aws-credentials from 1 to 4 by @dependabot in https://github.com/deepmodeling/abacus-develop/pull/3012
• Build(deps): Bump docker/login-action from 2 to 3 by @dependabot in https://github.com/deepmodeling/abacus-develop/pull/3013

Fix

• format elecstate_print and time statistics output by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/2902
• only rank 0 write time to json file by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/2939
• file-comparing reference update by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2948
• If SCF unconverge in relax metod, there will be give a waring by @Zhuxuegang2022 in https://github.com/deepmodeling/abacus-develop/pull/2950
• resolve the too-strict diagonalization convergence criteria for NSCF calculation by @Liu-RX in https://github.com/deepmodeling/abacus-develop/pull/2926
• leak fix by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2959
• electrostatic potential by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2980
• fix the efficiency problem in wannier90 interface by @Liu-RX in https://github.com/deepmodeling/abacus-develop/pull/2961
• remove RI-related warning with non-intel compiler by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2992
• INPUT parameter dft_functional with any upper or lower letter by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/2963
• modify the CMakeLists to ensure the successful compilation of abacuspwserial by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/2971
• correct algorithm of using openmp in rhog_symmetry function by @Satinelamp in https://github.com/deepmodeling/abacus-develop/pull/2977
• deepks output stress label with symmetry=1 by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2995
• Undefined behavior within Vector3 by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/3010
• add unit information to doc by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/3020
• md restart mode by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/3009
• fix various deepks memory leak by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/3021
• compiling error with icpx by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/3032
• fix bug in Output_DM by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/3035
• Fix: refactor of ESolverKSPW::initaftervc with new psi initializer by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/3031

Test

• add theoretical accuracy test code by @grysgreat in https://github.com/deepmodeling/abacus-develop/pull/2894
• To update the 'tests/integrate/clean.sh' script to include the featur… by @Zhuxuegang2022 in https://github.com/deepmodeling/abacus-develop/pull/2969
• add precision tests for sphbesj by @jieli-matrix in https://github.com/deepmodeling/abacus-develop/pull/2958
• Test: Add 110PWSYsymmetry12K to test multiple k points for symmetry by @Liu-RX in https://github.com/deepmodeling/abacus-develop/pull/3023
• Test: precision tests for Simpson Integrals by @jieli-matrix in https://github.com/deepmodeling/abacus-develop/pull/3028

Docs

• Correct the description of smearingsigmatemp. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/2933
• update LibRI and LibComm url by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/2942
• do not remove abacus codes in Dockerfile by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/2937
• update issue template by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2929
• correct the reference of example/bsse/water by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/2954
• update docs related to fire by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2952
• update version number by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/3030

New Contributors

• @dependabot made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/2987

Full Changelog: https://github.com/deepmodeling/abacus-develop/compare/v3.3.4...v3.4.0

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Published by dyzheng almost 3 years ago

abacus-develop - v3.3.2

What's Changed

Feature

• Feature: add a parameter symmetry_autoclose to control the behavior when symmetry error occurs by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2740
• Feature : added pawcelllibpaw and test by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/2815

Refactor

• Refactor: remove redundant code xcfunctionalvxc.cpp by @Satinelamp in https://github.com/deepmodeling/abacus-develop/pull/2756
• Refactor: Two center integral implemented in module_nao by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2757
• Refactor: CubicSpline class stores derivatives instead of polynomial coefficients by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2772
• Refactor: add UnitTests and new functions and OverlapNew operator with HContainer by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2777
• Refactor: remove a useless head file in cal_dm.h by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/2774
• Refactor: make vlgridto2D and Gintinout independent of LCAO_Matrix by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2758
• Refactor: make RealGauntTable singleton by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2789
• Refactor: new CubicSpline interface by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2800
• Refactor: add UnitTests for OverlapNew with SOC case and optimize performance of HContainer by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2786
• Refactor: Implement read and write dmk with a UnitTest by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/2809 ## Bug Fix
• Fix: add a initialization of lmaxmax in UnitTests cellunitcelltest_setupcell by @WHUweiqingzhou in https://github.com/deepmodeling/abacus-develop/pull/2767
• Fix: check atom types consistency between STRU and DP model by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2770
• Fix: Add cuda arch 3.5 compilation support for ABACUS by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/2794
• Fix: bug in print_PAOs() by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2790
• Fix: autoset bx/by/bz when set nx/ny/nz manually by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2791
• Fix FileNotFoundError in unit test iobesselbasis by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/2811
• Fix: wrong stress results of scan when NPROCINPOOLS is large by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/2814
• Fix: outmatt does not work by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2826 ## Test
• Test: add a parallel script for parallel2dtest by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2764
• Test: add parallel scripts for parallel_orbitals unit tests by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2778
• Test: add a unit test to constructor SR from reading csr file by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2780
• Test: fix timer.cpp to avoid multiple intel unit tests failure by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2819
• Test: add a unit test for zhegv in lapack_connector by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2796 ## Docs
• Docs: update conda-forge docs by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/2784
• Docs: add explanation of modules in source directory by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2787

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.3.1...v3.3.2

- C++
Published by dyzheng almost 3 years ago

abacus-develop - v3.3.0

What's Changed

Feature

• restart for tddft by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/2628
• enable the reading of mismatched charge density by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2668
• Implementation of PAW in ABACUS by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/2633
• new tools for developers "module_hcontainer" , used for LCAO code by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2578
• enable charge extrapolation for mismatched grids in vc-md by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2681
• implementation of PAW by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/2694
• submodule LibRI updated by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/2712

Refactor

• remove "using namespace std" in module_ao by @Satinelamp in https://github.com/deepmodeling/abacus-develop/pull/2647
• restrict flags that do not comply with nvcc requirements by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/2619
• add quadrature method for spherical Bessel transform by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2678
• remove "using namespace std" by @Satinelamp in https://github.com/deepmodeling/abacus-develop/pull/2660
• usability enhancement of RadialCollection class by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2687
• Enable the container tensor by default by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/2673
• refactor Parallel_Orbitals by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2692
• more grid type support for NumericalRadial & new sphbesj by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2693
• remove "using namespace std" in module_io by @Satinelamp in https://github.com/deepmodeling/abacus-develop/pull/2685
• remove warning in chg extrapolation by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2718
• split form for outputfile of HS matrix and wfc by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/2612

Bug fix

• restore DM output file name to SPIN1_DM by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2658
• the judgment in examples/outsmultik/run.sh by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/2662
• add warning for gamma_only in tddft by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/2664
• Simpson's integration for uneven intervals by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2669
• output numerical descriptor into STRU when needed by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2670
• bug when smearing is fixed and npin is 2 by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/2679
• set defualt of bx/y/z to 1 when calculation is get_wf by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/2677
• change WARNING_QUIT() from exit(0) to exit(1). by @baixiaokuang in https://github.com/deepmodeling/abacus-develop/pull/2684
• Bump cuda base image version by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/2698
• bug in soc without noncolin by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2696
• symmetry-increasing case in cell-relax by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2700
• the case that the symmetry decrease then increase in cell-relax by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2713
• Replace the ignore function in READ_VALUE with getline. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/2717
• deepks compile error provided libnpy path by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2706
• a numerical error leading to symmetry bug by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2705

Test

• UnitTest for module_surchem by @sunml99 in https://github.com/deepmodeling/abacus-develop/pull/2630
• increase nbands to 16 in some cases to enable parallel run with 16 cores by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/2657
• add integrated tests for lcao mdpreclevel = 2 by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2631
• UnitTest for modulesurchem/calvcav and cal_vel by @sunml99 in https://github.com/deepmodeling/abacus-develop/pull/2675
• UT for force/stress_symmetry and rearrangement by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2686
• correct the filename in examples/wfc/lcaoienvelopSi2/run.sh by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/2688
• fix a ut without installing support files by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2691
• Adjust and add more unit tests for module_neighbor by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2714

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.2.5...v3.3.0

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Published by dyzheng almost 3 years ago

abacus-develop - v3.2.5

Feature:

• add the output of E_KS(sigma->0) by @Chentao168 in https://github.com/deepmodeling/abacus-develop/pull/2571
• Add getvalue and innermost_ptr method for container by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/2620

Refactor

• use rho/kinr rather than Charge in Gintinout interface by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2591
• move GlobalC::GridD from globalfp.h to sltkgrid_driver.h by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2584
• new class "RadialSet" and "AtomicRadials" for module_nao by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2585
• move write_potential to ModuleIO by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2582
• output efermi in pw basis by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2604
• new class "BetaRadials" and "RadialCollection" for module_nao by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2610
• Add an unified function to output SCF convergence and fermi energy by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/2618
• Remove unnecessary template variables from module esolver. by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/2621
• remove "using namespace std" to avoid namespace pollution by @Satinelamp in https://github.com/deepmodeling/abacus-develop/pull/2644

Bug fix

• an error message in symmetry by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2594
• bug that scf executes relax_step by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/2595
• RPALRI::calpostSCF_exx() by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/2598
• recover c++11 compatibility of module_nao by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2599
• compiling warning by both Intel and GNU compilers by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2609
• optimized printing of start magnetization by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2605
• set besselnaorcut as rcut by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2625
• fix error of Tensor::innermostptr function by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/2637

Test

• UnitTest for dnrm2 by @SeptemberMy in https://github.com/deepmodeling/abacus-develop/pull/2590
• UnitTest for module_tddft by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/2580
• add moduleio/besselbasis unit test by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/2614
• add a CI test for outmatt and outmatdh by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2613

Docs

• Update faq.md by @ouqi0711 in https://github.com/deepmodeling/abacus-develop/pull/2581
• update phonopy doc by @1041176461 in https://github.com/deepmodeling/abacus-develop/pull/2603
• update documentation of input parameters for four parts by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2530
• small fix in the description of exx paras by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2623
• fix the installation of ase by @Chentao168 in https://github.com/deepmodeling/abacus-develop/pull/2624

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.2.4...v3.2.5

- C++
Published by dyzheng about 3 years ago

abacus-develop - v3.2.4

What's Changed

Refactor

• Add scfthrtype to choose the convergence criterion of scf calculation. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/2470
• add getter functions for elecstate energy terms by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2480
• new class "NumericalRadial" for numerical radial functions by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2471
• remove GlobalCs: bigpw, rhopw from module_gint and GridT entirely by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2485
• add an interface function for LCAO_deepks by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2517
• simplify outdos logic in esolverks_lcao by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2519
• remove GlobalC in modulehamiltlcao by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/2529
• remove part of Global classes by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/2537
• EXX: pack EXX-process to ExxLRIInterface and remove GlobalC::exx_lri by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2542
• rename ienvelope and istate to getwf and getpchg by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2548
• more boundary condition support for cubic spline by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2540
• move cal_nelec from class Charge to UnitCell by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2575
• add an output interface class by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2562

Bug fix

• bug fixed for bandgap output in nupdown=1 case by @ouqi0711 in https://github.com/deepmodeling/abacus-develop/pull/2494
• correct the date of commit outputted in log by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/2502
• somewhere produces unnecessary warnings in complile by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2536
• bugs in NAO generation by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2555
• correct the file name in examples/XXX/XXX/run.sh by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/2566
• abacus hang when nbands < ncpu by @Satinelamp in https://github.com/deepmodeling/abacus-develop/pull/2557
• fix readthedocs searching by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/2499

Test

• add integrate tests for exx by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/2478
• add integrate tests for exx by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/2484
• Add Unit test for elecstate_energy.cpp by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2486
• add unit test for elecstate_pw.cpp by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2477
• add unit test for pot_base class by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2491
• add unit test for potential_new.cpp by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2495
• update result.ref due to the change of iweight function by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2553
• add unit test for charge.cpp by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2527
• UnitTest for SetMixing by @SeptemberMy in https://github.com/deepmodeling/abacus-develop/pull/2560
• add CI cases for kinetic energy density output by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2572
• add an issue template for tests by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/2579

Docs and sample jobs

• Update the parameters about Electronic Structure and OFDFT. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/2505
• update parameters in the relax module by @Liu-RX in https://github.com/deepmodeling/abacus-develop/pull/2507
• update parameters in SDFT and conductivities by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/2510
• update the description of System variables in input-main.md by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/2521
• update the description of VDW parameters in input-main.md by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/2518
• change positions of unit and default in relax module of input-main.md by @Liu-RX in https://github.com/deepmodeling/abacus-develop/pull/2514
• modify input parameters for symmetry and Exx by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2503
• update parameters of deepks and implict solvation model by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2504
• update parameters in the output module by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2509
• update parameters in the md module by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2516
• update the parameters about debugging by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/2528
• Update the parameters about DFT+U and Electric field and dipole correction by @lauthirteen in https://github.com/deepmodeling/abacus-develop/pull/2506
• Update the docs of TDDFT and ShengBTE, and rename E_demet by @Chentao168 in https://github.com/deepmodeling/abacus-develop/pull/2534
• Further update the parameters about Electronic Structure and OFDFT by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/2515
• update Hybrid functional in docs/advanced/scf/construct_H.md by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/2538
• update the documentation for NAO-related variables in input by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2561
• add explanation of input variable out_dm1 by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/2568
• update version by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/2588

New Contributors

• @lauthirteen made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/2506

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.2.3...v3.2.4

- C++
Published by dyzheng about 3 years ago

abacus-develop - v3.2.3

What's Changed

Feature

• Feature: Implement Luo-Karasiev-Trickey (LKT) KEDF for OFDFT. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/2354
• Merge TDDFT_new branch by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/2356
• Feature: add plain and pulay mixing for EXX by @1041176461 in https://github.com/deepmodeling/abacus-develop/pull/2183
• Standardized absorption plotting process by @ESROAMER in https://github.com/deepmodeling/abacus-develop/pull/2375
• Add judgement to tddft by @ESROAMER in https://github.com/deepmodeling/abacus-develop/pull/2423
• Feature: new FFT-based spherical Bessel transform method & its unit test by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2402
• Feature: enable auto match type map between STRU and DP model by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2440
• feature: add version.h file and --version args, and print version and commit in log by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/2445
• Feature: Dm mixing by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/2442

Build and compilation

• Enable CMake compilation of serial version PW by @Liu-RX in https://github.com/deepmodeling/abacus-develop/pull/2357
• fix: do not install git in CMakeLists.txt, instead provide message by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/2464

Refactor

• Refactor: refactor the parameter nbands_sto by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/2348
• Refactor: remove part of global classes by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/2376
• Refactor: Remove some global classes in module_elecstate. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/2385
• Refactor: module_md by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2393
• Refactor: clang-format module_md by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2401
• Refactor: Remove GlobalC::rhopw from module_elecstate by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/2406
• Refactor: convert myrank to member variable of MDPara by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2412
• Refactor: nscf in stochastic DFT by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/2414
• Refactor: replace MatrixOrb* and delete src_ri by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2369
• Refactor: remove GobalC::sf in module_io by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2415
• Refactor: update default value of stress_thr by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2427
• Refactor: remove GlobalC::kv in module_io by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2408
• Refactor: remove GlobalC::sf in modulehamiltgeneral by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/2434
• Refactor: remove GlobalC::rhopw in modulehamiltgeneral by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/2438
• Refactor: add const for functions for module_pw by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/2424
• Refactor: remove global rhopw, bigpw, wfcpw, CHRMIX in moduleio by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2443
• Refactor: remove GlobalC::en by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/2446
• Refactor: remove GlobalC::kv in modulehamiltlcao by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/2450
• Refactor: tddft code by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/2435
• Refactor: iweight function by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/2463

Bug fix

• Fix: Initialize std::complex in a more formal way. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/2362
• Fix: dynamically enlarge symmetry_prec in cell-relax and optimize the error message by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2355
• Bug fix: minor bug fixed for DeePKS stress label by @ouqi0711 in https://github.com/deepmodeling/abacus-develop/pull/2353
• Fix: incidental errors in foldingvlk by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2374
• fix bug in operator<(const Abfs::Vector3_Order) by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/2387
• fix: remove useless cout after PR #2376 by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/2392
• Fix the bug of the output of DFT+U in issue 2218 by @Qx80610702 in https://github.com/deepmodeling/abacus-develop/pull/2403
• Fix: loose a too-strict assert in Symmetry::hermitenormalform by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2411
• Fix: the bug of outputing onsite.dm introduced in PR #2403 by @Qx80610702 in https://github.com/deepmodeling/abacus-develop/pull/2410
• Fix: Fix en.calculate_etot called by nscf of sdft. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/2419
• Fix: leak of memories in function parse_expression by @1041176461 in https://github.com/deepmodeling/abacus-develop/pull/2421
• Fix: inconsistence between STRU and DP model by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2432
• Fix: Remove the empty parameters in STRUREADINADJUST.cif by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/2425
• Fix: Set DerivePointerAlignment to false in clang-format by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/2377
• Fix: fix single precision error while in examples/scf/pw_Si2 case by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/2437 https://github.com/deepmodeling/abacus-develop/pull/2448
• Fix: fix single precision error while enable force/stress calculation by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/2444
• Fix mismatch of symmetry operation between real and reciprocal space in ibz_kpoint by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2441
• fix: add include in parse_args.h to fix the using of std::exit by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/2465
• Fix mismatch in ibz_kpoints and add symmetry info in intergrate tests by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2461
• fix: bug of mixDMk2D.setmixingbeta() by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/2466

Test

• Test: the UT of deleteVector and Index in sltkadjacentset.cpp by @yaohaoze in https://github.com/deepmodeling/abacus-develop/pull/2360
• Test: add ut for functions in soc.pp by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2340
• Test: add unit tests for modulerelax/relaxold by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2368
• Test: add unit test for class Magnetism by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2371
• Test: Add unit test for writeorbinfo by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2373
• Test: Add unit tests in modulebase/parallelglobal.cpp by @Flashbac09 in https://github.com/deepmodeling/abacus-develop/pull/2384
• Test: unit test for exxmixingbeta by @1041176461 in https://github.com/deepmodeling/abacus-develop/pull/2388
• Test: add unit test for class Occupy by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2396
• Test: add unit test for atomin and calepsilon by @sunml99 in https://github.com/deepmodeling/abacus-develop/pull/2405
• Test: fix two unit tests that passed with Warnning_quit by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2433
• Test: add UT of grid atomarrange and atom in cellneighbor by @yaohaoze in https://github.com/deepmodeling/abacus-develop/pull/2452
• test: add a return in run.sh for each case in examples by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/2454
• Test: add unit test for elecstate_print.cpp by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2458
• Test: add unit test for class ElecState by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2467

Docs and sample jobs

• Examples: update md examples by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2370
• Docs: add instructions for update release by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/2378
• set urllib3 to version 1.26.15 by @baixiaokuang in https://github.com/deepmodeling/abacus-develop/pull/2380
• Update docs about dav in ks_solver by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/2391
• Add docs and examples of ShengBTE by @Chentao168 in https://github.com/deepmodeling/abacus-develop/pull/2413 https://github.com/deepmodeling/abacus-develop/pull/2447
• Docs: Update phonopy.md by @1041176461 in https://github.com/deepmodeling/abacus-develop/pull/2456

New Contributors

• @Flashbac09 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/2384
• @Qx80610702 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/2403

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.2.2...v3.2.3

- C++
Published by dyzheng about 3 years ago

abacus-develop - v3.2.2

What's Changed

Feature

• Feature: enable append output mode for Mulliken charge in md by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2261
• Feature: Add new container implementation for ABACUS. by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/2304

Refactor

• Refactor: Use a unified function to output charge density and potential in real space. by @sunliang98 in - https://github.com/deepmodeling/abacus-develop/pull/2203
• Refactor: update md restart mode by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2236
• Refactor: Fix the effective digits in .cube file. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/2276
• Refactor: delete GlobalC in modulerelax/relaxold by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2335
• Refactor: delete unused code in srcri ; remove GlobalC in moduleri, src_ri by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2325

Bug fix

• Bug fix: minor bug fixed for deepks stress calculation by @ouqi0711 in https://github.com/deepmodeling/abacus-develop/pull/2260
• Fix: bug of dSphericalBesseldx function by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/2240
• fix memory leak problem of class Record_adj by @lcclcc233 in https://github.com/deepmodeling/abacus-develop/pull/2294
• Fix blas connector in LibRI, then comment zdotc out in module_base by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2193
• Fix the error when using DFT+U without setting ks_solver by @Satinelamp in https://github.com/deepmodeling/abacus-develop/pull/2319

Test

• Test: unit tests for module_symmetry (part 1) by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2223
• Test: add a serial UT for pwbasisk by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2257
• Test:UnitTest for OMPPARALLEL and TRYOMP_PARALLEL by @SeptemberMy in https://github.com/deepmodeling/abacus-develop/pull/2239
• Test: add UT for writewfcnao by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2279
• Test: add a serial ut for nscf_band by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2277
• Test: complete unit test of functions in global_file by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/2327
• Test: add a ut for function in readwfcnao by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2329

New Contributors

• @xuan112358 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/2255
• @lcclcc233 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/2294

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.2.1...v3.2.2

- C++
Published by dyzheng about 3 years ago

abacus-develop - v3.2.1

What's Changed

Features and Performance

• Feature: calculate asynchronous overlap matrix for Hefei-NAMD by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/2131
• Feature: enable iso NPT for mdpreclevel=1 by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2197
• Feature: OpenMP for some module in PW by @Alcanderian in https://github.com/deepmodeling/abacus-develop/pull/2070
• Perf: optimize rhog_symmetry by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2171
• Perf: Optimize RI by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/2072

Build and Compilation

• Build!: using icpx in replace of icpc by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/2186
• Build: enable icpx in Makefile build test & enable libxc in dynamic test by @Liu-RX in https://github.com/deepmodeling/abacus-develop/pull/2205
• Build: prompt on absence of libxc by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/2159

Documentations

• Doc: fix input docs type error by @Shen-Zhen-Xiong in https://github.com/deepmodeling/abacus-develop/pull/2180
• Docs: add instructions on updating conda release by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/2185
• Docs: Update advanced.md by @ouqi0711 in https://github.com/deepmodeling/abacus-develop/pull/2229
• Docs: update dos example by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2227
• Docs: update faq by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/2181

Bug Fix

• Fix a bug in symmetry::pricell  by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2231
• Fix: compiler warning "Wundefined-var-template" by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/2202
• fix: delete ilaenv_ function  by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/2158
• Fix: remove std::defaultfloat by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/2214
• Fix: the read-in method of bool type para by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2187
• Fix: use MAKE_DIR to make sure return value is handled by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/2191
• Fix: vlinh=0 is broken by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2220
• GenELPA upgrades to compatible with the latest version of ELPA by @pplab in https://github.com/deepmodeling/abacus-develop/pull/2177

Refactor

• Refactor: clean up deprecated functions in NumericalOrbitalLm by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2160
• Refactor: delete useless HONG and functions, update setup_cell() by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2201
• Refactor: itiaiw2iat interface in UnitCell by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2241
• Refactor: update initaftervc() and before_scf() by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2167
• Refactor: update mdtype, mdthermostat, md_pmode by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2206
• Refactor: Update the warning about PP in unitcell.cpp . by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/2198

Testing

• Test : add integrate test for relax_new by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/2153
• Test: add a two-type-atoms msst test by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2192
• Test: add serial ut for the pw_basis class by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2225
• Test: add UT for class ORBtablephi & auto-deallocation in destructor by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2152
• Test: add UT for Input::Init by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2162
• Test: add UT for write_dm by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2154
• Test:UnitTest for  BLOCKTASKDIST_1D by @SeptemberMy in https://github.com/deepmodeling/abacus-develop/pull/2196
• Test:UnitTest for TASKDIST1D by @SeptemberMy in https://github.com/deepmodeling/abacus-develop/pull/2176
• the UT of InputCove and Bolck by @yaohaoze in https://github.com/deepmodeling/abacus-develop/pull/2157

New Contributors

• @Shen-Zhen-Xiong made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/2180
• @pplab made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/2177

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.2.0...v3.2.1

- C++
Published by dyzheng about 3 years ago

abacus-develop - v3.2.0

Features and Performance

• Feature: add macro definition __DEBUG for test-only message by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2076
• Change output format related with Hefei-NAMD by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/2085
• Feature: add outappflag to control whether output matrix in an append manner by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2115
• Feature: enable three different precision levels for variable-cell MD by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2123

Build and Compilation

• Build: add support for libxc 6.1 by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/2079

Refactor and Code-cleanup

• Refactor: remove obsolete Gaunt-calculating method by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2047
• Clean-up: comment out the unused function in numerical_descriptor by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2068
• Refactor: Remove SPIN1_CHG file by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/2033
• Refactor: change condwenlarge parameter to conddt and cond_dtbatch by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/2089
• refactor：Solve security risks in "sto_wf.cpp" by @hzhang2001 in https://github.com/deepmodeling/abacus-develop/pull/2094
• Refactor: simplify calling of readrho and writerho by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2110
• Refactor: rearrange code paths for module pw, ao, gint by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2108
• Refactor: print detailed energy in md by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2127
• Clean-up: correct description of nbands the input parameter by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/2133
• Refactor: unify the energy format of md and scf by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2129
• Clean-up: Correct typos in parameter description by @kirk0830 in https://github.com/deepmodeling/abacus-develop/pull/2136
• Clean-up: Update inputtestpara.cpp by @yuhuan12 in https://github.com/deepmodeling/abacus-develop/pull/2146

CI and Code Coverage

• Test:UT of mkdirout by @yuhuan12 in https://github.com/deepmodeling/abacus-develop/pull/2050
• Test:UT of equal by @yuhuan12 in https://github.com/deepmodeling/abacus-develop/pull/2066
• Test: revise annotation in unitcelltestpw.cpp by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2057
• UT of matrix.print(std::ostream &os,const double threshold); by @KCJ2000 in https://github.com/deepmodeling/abacus-develop/pull/2059
• Test: reserve sparse matrix codes for future coverage by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2069
• Test: refactor calculatedos and writeistate_info by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2071
• Test: add unit test for class ORBtablealpha by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2073
• Test: add UT for writeistateinfo and calculate_dos by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2077
• Test: fix a failed ut by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2084
• Test: add ut for the function writedospw by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2081
• Test: add UTs for DiagoCG and DiagoDavid for single precision case and fixed some bug for related code by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2088
• Test: UnitTest for YlmRealTemplate(float) by @SeptemberMy in https://github.com/deepmodeling/abacus-develop/pull/2098
• the UT for elementbasisindex by @yaohaoze in https://github.com/deepmodeling/abacus-develop/pull/2104
• Test: add ut for autosetbigcell_size() by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2107
• Test: add UT for read_rho by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2091
• test: add UT for autosetbig_size by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/2109
• Test: elongate the test time limit for dynamic analysis by @Liu-RX in https://github.com/deepmodeling/abacus-develop/pull/2096
• Test:add UT for matrix::reshape by @KCJ2000 in https://github.com/deepmodeling/abacus-develop/pull/2117
• Test: add ut for Input::bcast by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2116
• Test: add UT for Input_Conv::Convert by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2118
• Test: add UT for print_info by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2121
• Test:UnitTest for write_input.cpp by @SeptemberMy in https://github.com/deepmodeling/abacus-develop/pull/2126
• Test: add unit test for class Numerical_Nonlocal by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2134
• Test:UT of InputParaTest Bcast by @yuhuan12 in https://github.com/deepmodeling/abacus-develop/pull/2138
• Test: Add psiUT for modulepsi by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/2140
• Test : UT for relax_new by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/2093
• Test: fix running of parallel ut by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2145

Bug Fix

• Fix: append output bug for H/S(R) by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2052
• Fix: severe bug in LCAO basis! by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/2048
• Fix: no coverage found in module_io in CI by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2064
• Fix: logics in initrho and readrho by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2080
• Fix: noncollinear spin without soc in LCAO base by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2046
• Fix: Repair the function of out_pot=1. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/2092
• Fix: output total time in seconds by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/2120
• Fix: error for printing TITLE and error for underlying error in ewald force&stress part by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2132
• Fix: output Hamiltonian and Overlap matrix for each k points (outmaths) by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2135
• Fix: memory leak in sltk_grid.cpp by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2141
• Fix: update version number for v3.2.x by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2143
• Fix: fix bug in relax_old by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2150

Documentation

• Doc: change Chinese punctuation by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/2051
• Doc : format Hefei-NAMD.md by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/2106
• Doc: update docs, solve #2095 by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2130
• Docs: update docs for mixing_beta by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2142

New Contributors

• @hzhang2001 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/2094
• @kirk0830 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/2133

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.1.4...v3.2.0

- C++
Published by dyzheng over 3 years ago

abacus-develop - v3.1.4

What's Changed

• Test:UT of zeros by @yuhuan12 in https://github.com/deepmodeling/abacus-develop/pull/1929
• Test: UnitTest for ComplexMatrix by @SeptemberMy in https://github.com/deepmodeling/abacus-develop/pull/1942
• Test: add UT for math_chebyshev by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1946
• Test: add UT for class K_Vectors by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1943
• Fix: a bug in klist.cpp by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1947
• Perf: optimized memory cost in psi initialization for Pseudopotential files without atomic wfc by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1950
• Test: add UT for HSolver base class by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1952
• Fix: Add some debug messages for device setting. by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1957
• Refactor: Add _ENABLEFLOAT_FFTW macro to control the usage of single precision FFTW library. by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1958
• Test: add UT for module_xc by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1964
• Refactor: Remove global variable from module_pw by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1963
• fix: delete all _MIXPRECISION & fix bug in chebyshev by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1973
• fix(vdw): radius_ devided by BOHR2A when unit is Angstrom by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1967
• Build: add executable to cuda docker image by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1962
• Test: Complete the unit tests of optCG and optTN. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/1971
• Fix : cmake file for test_xc by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1974
• CI: add dependabot by @njzjz in https://github.com/deepmodeling/abacus-develop/pull/1953
• Refactor: move variablecell.* to modulerelax by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1972
• Test:UT of mkdiratom by @yuhuan12 in https://github.com/deepmodeling/abacus-develop/pull/1961
• Refactor: refactor mulliken charge with density matrix and add SOC support by @1041176461 in https://github.com/deepmodeling/abacus-develop/pull/1976
• Refactor: delete redundant codes by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1975
• Test:UnitTest for Vector2Ptr_v3double by @SeptemberMy in https://github.com/deepmodeling/abacus-develop/pull/1985
• CI: add Makefile + intel building test by @Liu-RX in https://github.com/deepmodeling/abacus-develop/pull/1965
• test(vdw): add UT of module_vdw by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1977
• Test: add UT for hsolver_pw.cpp by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1986
• fix: reduce memory when doing postprocess of sdft by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1991
• Test : add UT for v_xc by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1980
• Test: add UT for Unitcell by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1997
• Refactor: control components written in MD_dump by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1982
• Test:UT of openlog by @yuhuan12 in https://github.com/deepmodeling/abacus-develop/pull/1989
• Test:UnitTest for SphericalBesselsjp by @SeptemberMy in https://github.com/deepmodeling/abacus-develop/pull/2000
• Feature: OpenMP for PWBasisK by @Alcanderian in https://github.com/deepmodeling/abacus-develop/pull/1998
• UT of MemAvalibale,TEST_LEVEL and Tamplate of V*M by @yaohaoze in https://github.com/deepmodeling/abacus-develop/pull/2004
• Fix: fix bug caused by ouths2interval by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2005
• Test: add unitcelltestr for UnitCell reading pp by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2009
• Test: add unit test for class NumericalNonlocalLm by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2010
• Unit Test:void matrix::fill_out(const double x) by @KCJ2000 in https://github.com/deepmodeling/abacus-develop/pull/2014
• Symmetry: debug and new features by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/1904
• Fix: memory leak in destructor of Operator by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2013
• remove an unnecessary cout by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2017
• Test: simplify unitcell ut files by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2015
• Test: add UT for hsolverpwsdft by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2011
• Test: remove coverage on some advanced codes in module_io for future … by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2021
• Test:update the globalfiletest.cpp by @yuhuan12 in https://github.com/deepmodeling/abacus-develop/pull/2024
• Test: add unit test for class NumericalOrbitalLm & test name fix by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2025
• Refactor: rename some MD input parameters by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2012
• fix: modify atom-sort algorithm and corresponding unit test by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2030
• Test:UnitTest for tool_title by @SeptemberMy in https://github.com/deepmodeling/abacus-develop/pull/2020
• Fix : fix leak of memories by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/2027
• Test: add unit test for class LCAO_Orbitals by @jinzx10 in https://github.com/deepmodeling/abacus-develop/pull/2037
• Fix: a bug in output title by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2041
• Fix: bug caused by all atoms fixed in md by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/2028
• fix：bug segment fault caused by pzhegvx() by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/2038
• fix a bug in rhog_symmetry by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/2039
• Test: add more ut for UnitCell class by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2035
• Fix: a default value in tool_title.h by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/2043
• Feature: optimized default settings of mixingbeta and mixinggg0 by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/2036

New Contributors

• @jinzx10 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/2010
• @KCJ2000 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/2014

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.1.3...v3.1.4

- C++
Published by dyzheng over 3 years ago

abacus-develop - v3.1.3

Features and Performance

• Perf: cache address in pw_transform by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1885
• Feature : output electronic dipole moment for tddft by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/1887
• Feature : print derivative of Hamiltonian matrix by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1880
• Perf: init sender-buffer once in Gint for gamma_only by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1895
• Feature: enable TDDFT to support multiple electric field simulations by @1041176461 in https://github.com/deepmodeling/abacus-develop/pull/1889
• Feature: add bessel parameters in Input, for fixing generator of orbital file by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1891
• Perf(LCAO): Various optimizations of detail code by @Alcanderian in https://github.com/deepmodeling/abacus-develop/pull/1901

Build and Compilation

• Build: add support to libxc 6 by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1932

Refactor and Code-cleanup

• Refactor: split writedoslcao and writedospw into separate functions by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1890
• Refactor: rearranged files in srcparallel and deleted srcparallel directory by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1922
• Refactor: read pseudopotentials in esolver_fp by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1926

CI and Test coverage

• Test: add UT for functions in class abfs-vector3_order by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1878
• Test: add UT for constructor functions in module_base by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1882
• Test: update UT of blas_connector by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1881
• Test: add a UT in klist_test.cpp by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1897
• Test: update UT of read_pp by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1900
• Test: add UT for pseudo_nc by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1911
• Test:UnitTest for ComplexArray and related functions by @SeptemberMy in https://github.com/deepmodeling/abacus-develop/pull/1910
• Test: UnitTest for overloading of operator "()" by @SeptemberMy in https://github.com/deepmodeling/abacus-develop/pull/1917
• Test: add UT for class atom_pseudo by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1919
• Test: add UT for class Atom by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1923
• Test: libm code coverage by @Alcanderian in https://github.com/deepmodeling/abacus-develop/pull/1933

Bug fix

• Fix: fix UT error related to issue 1828 by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1883
• Fix: update Makefile and CMakeLists.txt for dp by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1888
• Fix: no istate.info output by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1896
• Fix: Libxc with soc by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1879
• Fix: fix C interface for DeePMD-kit by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1894
• Fix: Minor bug fixed and efficiency improved in LibRI and LibComm by @ouqi0711 in https://github.com/deepmodeling/abacus-develop/pull/1907
• fix: bug when stru_file=../STRU by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1930
• Fix: no function found in parallel tests by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1931
• Fix: a bug in atomspectest by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1934
• Fix: warning in #1939 and add documentations by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/1939

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.1.2...v3.1.3

- C++
Published by dyzheng over 3 years ago

abacus-develop - v3.1.2

Features and Performance

• Feature : outmatt, which prints the kinetic energy matrix by @wenfei-li in #1874
• Feature: Added DeePKS+SOC example by @ouqi0711 in #1866
• Perf: optimize default setting of bx/by/bz by @dyzheng in #1861
• Feature: OpenMP for rho init and Charge_Mixing by @Alcanderian in #1847
• Perf: Better OpenMP Parallelization for calforcecc and calforcescc by @Alcanderian in #1840
• Perf: reuse ylm vector to avoid allocation by @caic99 in #1837
• Feature: output R matrix at each MD step by @1041176461 in #1825
• Feature: Enable SOC calculation with DeePKS model loaded by @ouqi0711 in #1814
• Feature: add function to parse expression by @1041176461 in #1801

Build and Compilation

• Build: enable libxc by default in docker images. by @caic99 in #1865
• Build: update docker build action by @caic99 in #1848
• Build: bump docker actions by @caic99 in #1842
• Build: add elpa with OpenMP threading in intel image by @caic99 in #1838
• Build: fix err in compiling with coverage on by @hongriTianqi in #1836
• Build: support DeePMD-kit C library by @njzjz in #1742

Refactor and Code-cleanup

• Refactor: locate more functions into namespace ModuleIO by @hongriTianqi in #1856
• Refactor: modify the eys-catched warning when atoms are too close by @pxlxingliang in #1846
• Refactor: delete srcexternal and srcpdiag, move module deepks and dftu into hamilt_lcao by @dyzheng in #1843
• Refactor: move module symmetry and neighbor into cell by @dyzheng in #1841
• Refactor: rearrange code files paths for module hamiltonian, decompose to "general", "pw", "lcao" 3 parts. by @dyzheng in #1826
• Fix: add repo and docs site to output by @caic99 in #1816
• refactor: add an eye-catched warning when setted-threads larger than hardware availability by @pxlxingliang in #1813
• Rebuild usingScaLAPACKcomplex function in LCAO_evolve.cpp by @haozhihan in #1803
• Refactor: move place of definition of readdm and writedm by @hongriTianqi in #1800
• Refactor: move input and inputconv into moduleio by @hongriTianqi in #1799

CI and Test coverage

• Test: cover all functions in global_function.h by @hongriTianqi in #1876
• Test: make lcov cover complexArrayxAlloc by @hongriTianqi in #1867
• Test: update cmake and support files in module_cell by @hongriTianqi in #1849
• Test: Add unit test to increase the code coverage rate of module_pw by @Qianruipku in #1845
• Test: update UT of readppupf by @hongriTianqi in #1834
• Test: UT of matrixAlloc by @yuhuan12 in #1823
• Test: UT of line search in relax_new by @hongriTianqi in #1822
• Test: UT of readppupf by @hongriTianqi in #1817
• Test:UT of IntArrayAlloc by @yaohaoze in #1812
• Test: update UT of global_function by @hongriTianqi in #1807
• Test: Replace test function in Ylm class as gtest by @ruiyiQM in #1805

Bug fix

• Fix: fix a typo in ComplexArray by @hongriTianqi in #1872
• Fix: fix calforcescc by @Alcanderian in #1870
• Fix : dftu force and stress by @wenfei-li in #1868
• Fix: minor bug fixed for deepks bandgap test by @ouqi0711 in #1869
• Fix : autotest for multi-kpoint tddft by @lyb9812 in #1862
• Fix : force matrix not allocated but used by @wenfei-li in #1854
• Fix: stress&force error with PW code and large smearing_sigma by @dyzheng in #1835
• Fix: fix bug in EXX nscf calculation by @1041176461 in #1832
• Fix: numerical issue fixed for bandgap printing in NSCF case by @ouqi0711 in #1831
• Fix: keep using when not def _OPENMP by @pxlxingliang in #1824
• Fix: fix HUGEVAL for Azure condabuild by @Alcanderian in #1821

Documentation

• Docs: add the Chinese name to logo by @caic99 in #1839

New Contributors

• @yaohaoze made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/1812
• @yuhuan12 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/1823

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.1.1...v3.1.2

- C++
Published by dyzheng over 3 years ago

abacus-develop - v3.1.1

What's Changed

Features

• Add single precision support for multi-device ops by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1729
• Add multi-device support for HPsi(Meta) by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1733
• enables NSCF calculation for DeePKS by @ouqi0711 in https://github.com/deepmodeling/abacus-develop/pull/1746
• enables multi-k bands training for DeePKS by @ouqi0711 in https://github.com/deepmodeling/abacus-develop/pull/1731
• Add ROCm implementation for ABACUS! by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1726
• Add pure single precision support for ABACUS(PW Basis) by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1763
• Add single precision support for ROCm operators by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1767
• OpenMP for Gintk::foldingvl_k by @Alcanderian in https://github.com/deepmodeling/abacus-develop/pull/1764
• mixing of locale in DFT+U by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1743
• enable relax and cell-relax for lj/dp pot by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1762
• OpenMP for OperatorLCAO::folding_fixed by @Alcanderian in https://github.com/deepmodeling/abacus-develop/pull/1772
• add input parameter tdprinteij and td_edm for tddft by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/1789
• OpenMP for LocalOrbitalCharge::caldkk by @Alcanderian in https://github.com/deepmodeling/abacus-develop/pull/1773

Build and Compilation

• add an option to enable native compilation optimization by @njzjz in https://github.com/deepmodeling/abacus-develop/pull/1724
• use Release for default build type by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1722
• trim cmake flags by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1784

Refactor and Code-cleanup

• Remove unnecessary transpose operations in CG-subspace by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/1723
• Remove unnecessary transpose operations in Davidson by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/1727
• Remove all CUDA APIs from modules by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1715
• Add device template for member functions by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1707
• New RPA interface with LibRI by @Srlive1201 in https://github.com/deepmodeling/abacus-develop/pull/1717
• Refactor the code structure of multi-device operators by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1749
• modify the default of scf_nmax to 100 by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1765
• electric field in tddft by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/1774
• port some libm source file to abacus: sincos, exp, cexp. and… by @Alcanderian in https://github.com/deepmodeling/abacus-develop/pull/1780
• change folder name srcio to moduleio by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1793
• new memory record interface by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1794

CI and Test coverage

• Add device template for static members of class DiagoIterAssist by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1713
• add ut for default_2 and check of input.cpp by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1725
• add UT for winput.cpp by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1730
• Add a unit test for klist.cpp ("setkupandkdwafter_vc") by @ruiyiQM in https://github.com/deepmodeling/abacus-develop/pull/1736
• add UT for output.cpp by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1739
• remedy updaterhokpwtest & add ut for write_wfc(bit) by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1747
• add UT for rwstream.cpp by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1741
• add 2 warnings in input.cpp by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1752
• update test 702DPAl for dp pot by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1759
• add unit tests for module_md by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1771
• UnitTest for realArrayAlloc by @SeptemberMy in https://github.com/deepmodeling/abacus-develop/pull/1788
• UT of complexArrayxAlloc by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1786
• Delete ntype by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1770
• add e2e tests for getS outprojband outpot and out_dm1 by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1732
• add e2e example of W90 in pw by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1734
• add an example of spin4 & outmaths by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1748
• fix 207NOKPOHSSPIN4 by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1757
• UnitTest for ZEROS by @SeptemberMy in https://github.com/deepmodeling/abacus-develop/pull/1798

Bug fix

• Fix memory leak within pseudopotcellvnl::getvnl function by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1714
• Fix RI related compilations errors when using clang compiler by @xinyangd in https://github.com/deepmodeling/abacus-develop/pull/1721
• fix memory leak in Local_Orbital_Charge by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1720
• add atomic magnetism output in mulliken.txt by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1738
• correct the INPUT in examples/dftplusu/NiO by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1745
• fix para nelec in gatefield by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1751
• fix bugs of multi-kpoints for tddft and add autotest by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/1754
• mulliken charge for spin-down with gamma_only mode by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1755
• bug of extreme large number of k-points during skipping non-occupied bands by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1769
• two too-long timer function print info by @Liu-RX in https://github.com/deepmodeling/abacus-develop/pull/1768
• use static_cast for init list by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1783
• initial magnetization with both element and atoms by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1778
• update version-number output to v3.1 by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1792

Documentation

• fix a typo in quick_start/input.md by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1719
• add guidelines on runtime errors and debugging. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1737
• add a symlink to citation conforming with GitHub by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1750
• add instrutions for launching abacus from a custom dir. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1756

New Contributors

• @njzjz made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/1724
• @SeptemberMy made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/1788

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.1.0...v3.1.1

- C++
Published by dyzheng over 3 years ago

abacus-develop - v3.1.0

What's Changed

Features

• Feature: Add multi-device support for function pseudopotcellvnl::gettvnl by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1681
• Feature: OpenMP parallelization of ForceLCAOk::ftable_k by @Alcanderian in https://github.com/deepmodeling/abacus-develop/pull/1674
• Feature: enables printing out the bandgap at each SCF step by @ouqi0711 in https://github.com/deepmodeling/abacus-develop/pull/1697

Bug Fixes

• Bug: fix a bug in count_ntype by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1692
• Fix: output correct number of spin-down electrons by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1708

Refactor

• refactor: read_bool in input by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1695
• refactor: more int parameters should be boolean by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1696
• Refactor : sort out DFT+U code by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1678
• Replace the APIs for more efficient solving eigenpairs in davidson and CG-subspace by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/1703
• Refactor: Add code comments for all multi-device ops by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1706

Documentation

• Docs: Update faq.md by @ouqi0711 in https://github.com/deepmodeling/abacus-develop/pull/1693
• Docs : update description of relax_method by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1712
• Doc: add new development team in docs by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1705
• Docs: update outdated parameter suggestion in FAQ. by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1709

Compilation & Testing

• Test: update ut of input.cpp by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1700
• Build: add support to libxc 6. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1711

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.0.5...v3.1.0

- C++
Published by dyzheng over 3 years ago

abacus-develop - v3.0.5

What's Changed

Features

• Optimized default setting of nbands by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1582
• Optimize OpenMP support to Force_Stress part in LCAO codes by @Alcanderian in https://github.com/deepmodeling/abacus-develop/pull/1559, https://github.com/deepmodeling/abacus-develop/pull/1580, https://github.com/deepmodeling/abacus-develop/pull/1589, https://github.com/deepmodeling/abacus-develop/pull/1594, https://github.com/deepmodeling/abacus-develop/pull/1596, https://github.com/deepmodeling/abacus-develop/pull/1628, https://github.com/deepmodeling/abacus-develop/pull/1635, https://github.com/deepmodeling/abacus-develop/pull/1666
• Support GPU Davidson method by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/1566
• Add CUDA/multi-device support for function calforcenl by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1595, https://github.com/deepmodeling/abacus-develop/pull/1641, https://github.com/deepmodeling/abacus-develop/pull/1653, https://github.com/deepmodeling/abacus-develop/pull/1661
• Switch to old convergence criterion for new relaxation scheme by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1626
• Add parameter to control HSR printing interval during md by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1630
• Support read number of element types from the STRU file.  by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/1640
• Support K point parallel of Davidson method by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/1645
• EXX numerical type is distinguished by new input parameter "exxrealnumber" by @PeizeLin in https://github.com/deepmodeling/abacus-develop/pull/1665
• Add i/o & mixing of tau for mGGA by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1682   ### Build and Compilation
• Modify codes for compiling with Intel icx by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1575
• Fix Makefile by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1634
• Fix: add missed headers for compiling with gcc-12 by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1636
• Build(conda): add DeePKS and Libxc support. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1637   ### Refactor and Code-cleanup
• Move KEDF of OFDFT to module_hamilt/of_pw by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/1579
• Remove redundant codes in src_io by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1581, https://github.com/deepmodeling/abacus-develop/pull/1624, https://github.com/deepmodeling/abacus-develop/pull/1663, https://github.com/deepmodeling/abacus-develop/pull/1664, https://github.com/deepmodeling/abacus-develop/pull/1679, and by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1621
• Remove unnecessary device memory operations by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1620
• Removed unused input parameter tot_magnetization by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1651   ### CI and Test coverage
• CI: add vtune into Intel docker image by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1571
• Add e2e tests for vdwd3 and minor clean up by @xinyangd in https://github.com/deepmodeling/abacus-develop/pull/1639
• Unit testing for K_Vectors::renew() by @ruiyiQM in https://github.com/deepmodeling/abacus-develop/pull/1646
• Add timeout to coverage test command. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1652
• CI: update vdw3 example by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1654
• CI: update 250_vdw3abc by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1657
• CI: update jd of 250NOKPCRVDW3ABC by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1660
• Add a unit test for readkpoints ("LineCartesian") by @ruiyiQM in https://github.com/deepmodeling/abacus-develop/pull/1675
• Add UT of input by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1683   ### Bug fix
• Fix memory leak in energy_dos by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1576
• Fix the stress calculation in tau_xc for SCAN0 by @ouqi0711 in https://github.com/deepmodeling/abacus-develop/pull/1585
• Fix exx + relaxation calculation by @xinyangd in https://github.com/deepmodeling/abacus-develop/pull/1593
• Fix: avoid memory leak in Local_Orbital_Charge by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1629
• Fix: stresses are output too close when they are too large by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1642
• Fix: symmetry = -1 will lead to unnecessary symmetry operations by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1648
• Fix : occupation matrix control for DFT+U by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1656
• Fix & Perf: wrong sdft and sKG results by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1680
• Rearrange output flags for scf and nscf calculation by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1686   ### Documentation
• Add ase doc by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1433
• Update FAQ by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1583
• Update easy_install.md by @xinyangd in https://github.com/deepmodeling/abacus-develop/pull/1586
• Update RI related documentation by @xinyangd in https://github.com/deepmodeling/abacus-develop/pull/1587
• Update contribution guidelines. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1590
• Update the default behavior of cal_force and cal_stress by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1622

New Contributors

• @ruiyiQM made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/1646

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.0.4...v3.0.5

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Published by dyzheng over 3 years ago

abacus-develop - v3.0.4

What's Changed

Features

• Add GPU Baseline for ABACUS ! by @denghuilu in #1535
• Add outdm1 which prints dmr in sparse format by @wenfei-li in #1541 and #1577
• Total magnetization can be constrained by nupdown by @dyzheng in #1549

Compilation

• Make ELPA optional by @xinyangd in #1533
• Add elpa_openmp by @Alcanderian in #1556

Refactor

• Removed globalc::chr & input_update by @wenfei-li in #1527
• Add HTDDFTpw class for time dependent electronic field by @dyzheng in #1562

Code cleanup & Test coverage

• Remove unused codes in src_pdiag by @hongriTianqi in #1545
• Add DeePKS tests to coverage test by @caic99 in #1537
• Remove obsolete code & add tests by @wenfei-li in #1538, #1539, #1544, #1550， #1561, #1563, #1567
• Remove the useless codes in symmetry by @pxlxingliang in #1548
• Deleted used code for spectrum and old HSolver by @dyzheng in #1564

Bug fix

• Fix bug about rpa interface -out_band-occ-num by @Srlive1201 in #1542
• Add libxc interface for stress calculation in nspin=1 case by @ouqi0711 in #1553
• Fix two misimplementation in nscf calculation by @hongriTianqi in #1551
• Use fabs instead of abs on doubles in module_base/opt_DCsrch.cpp by @maki49 in #1568
• Fixed OperatorDFTU for multi-k and NSPIN=2 by @dyzheng in #1570
• Initialize has_so to false when reading blps pseudopotential by @xinyangd in #1572

Documentation

• Revise install configuring manual by @caic99 in #1531
• Update the link in deepks.md by @ouqi0711 in #1558
• Fix typos in input parameters by @caic99 in #1557

New Contributors

• @Alcanderian made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/1556

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.0.3...v3.0.4

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Published by dyzheng over 3 years ago

abacus-develop - v3.0.3

What's Changed

Feature

• Feat: NPT ensemble by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1491
• Feature : 1. only check relaxation parameters for calculation=relax/cell-relax; 2. differentiates different calculations for timer and title in cal_gint by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1485
• Feature : a new implementation of (variable cell) relaxation by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1464
• Feature: add constrained DFT on PW and LCAO code. by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1530
• Feature: Add ofstream ofs_device to record the device information by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1497
• Feature: enable rpa calculation with spin by @Srlive1201 in https://github.com/deepmodeling/abacus-develop/pull/1522
• Feature: output average iterative diagonalization steps for each electronic step by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1520
• Feature: Support GPU diagHsubspace in CG method by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/1512
• Feature: Support GPU workflow for CG method by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1502
• Add a new para esolver_type to specify energy solver by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1475
• Add tests and docs for MD by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1504
• GPU: Add gpu support for HPsi(npol!=1) by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1490
• GPU: Add multi-device support for psiToRho by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1501
• Merge md line of all esolver_types by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1480
• Perf: optimize omp critical sections by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1492

Bug Fix

• Fix : the tauth judgement in vxc_meta by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1532
• Fix bug of energy level output in TDDFT by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/1452
• fix: delete a redundant keyword in an example INPUT file by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1523
• Fix: deliver obvious warning when cannot finding orb file by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1495
• Fix: disable setting omp thread automatically by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1496
• fix: fix a bug in Nose-Hoover Chain by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1470
• fix: modify velocity operator and case 101PW15_lowz by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1477
• Fix: read SPINCHG twice in lcao relax when initchg == file by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1514
• Fix: Remove redundant vdw calculations by @xinyangd in https://github.com/deepmodeling/abacus-develop/pull/1487
• fix: update output of kpoints by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1479
• Fix: ut of 283NOrestart by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1467

Refactor

• Refactor : decouple charge and charge_mixing by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1488
• refactor : removed globalc::hm and globalc::ufft by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1483
• refactor: add ncpp in atom_spec.h by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1447
• refactor: add readorbfile function by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1509
• Refactor: delete wg and ekb from class wavefunc, only elecstate::ElecState have these two members now by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1478
• Refactor: new potentials submodule in ElecState replacing GlobalC::pot by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1513
• Refactor: remove UnitCell_pseudo class by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1493
• Refactor: removed globalc::chr from esolver and module_xc by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1507
• refactor: update kpoints format by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1474

Test

• Build: pin OpenBLAS variant to OpenMP by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1505
• CI(cov): set a longer timeout by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1528
• CI: add coverage test by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1524
• ci: clean redundant files in 282NORPA by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1515
• CI: ensuring docker build to use the latest codes by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1498
• CI: remove redundant files after integrate test by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1500
• CI: update docker at 18:00 daily UTC time by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1489
• test: add paths-ignore for docs. by @baixiaokuang in https://github.com/deepmodeling/abacus-develop/pull/1518

Documentation

• docs(input): fix a typo in forcethrev by @FandosWang in https://github.com/deepmodeling/abacus-develop/pull/1510
• Docs: add conda install guides by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1511
• docs: add online coverage report by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1529
• docs: add test coverage report in documentation by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1521
• docs: clarify the usage of deepmd by @ouqi0711 in https://github.com/deepmodeling/abacus-develop/pull/1516
• Docs: fix typo in building PW only varient by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1508
• docs: fix typo in documentation by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1526
• Docs: unit of initial magnetization is bohr mag. by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1525

New Contributors

• @FandosWang made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/1510

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.0.2...v3.0.3

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Published by dyzheng over 3 years ago

abacus-develop - v3.0.2

What's Changed

• test(symmetry): add the unittest by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1425
• Delete comments that are likely to cause disputes by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1416
• fix: fix bug in md when cal_stress=0 by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1427
• Feature: Add OFDFT algorithm into ABACUS by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/1414
• separate fictitious force from total force in md_lgv by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1412
• fix: output the cartesian coordinate in cube file by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1426
• Build: abacus can compile pw version with cmake by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1397
• docs: skeleton of developer docs by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1411
• change modules to cmake by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1431
• build: add coverage check by @baixiaokuang in https://github.com/deepmodeling/abacus-develop/pull/1436
• Build(cmake): fix a typo in policy setting. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1417
• GPU: Merge branch gpu test from v2.3.5 by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1428
• Docs: update dpgen.md by @LiangWenshuo1118 in https://github.com/deepmodeling/abacus-develop/pull/1434
• test: delete the useless tests/modulecell and tests/modulebase by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1432
• Fix: do not resize psi after cell changed by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1445
• add Berendsen and two Rescaling methods for MD by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1438
• fix(symmetry): do symmetry analysis of real_brav before transfering coordinate to original lattice system by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1435
• Fix: Keep the base definition of operator class in kspw consistent with kslcao by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1446
• Refactor: move vdw classes to module_vdw and clean up by @xinyangd in https://github.com/deepmodeling/abacus-develop/pull/1448
• refactor : remove wfck and wfcgamma by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1444
• fix: modify the coverage name of module_vdw to vdw by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1450
• fix: change code coverage git repo. by @baixiaokuang in https://github.com/deepmodeling/abacus-develop/pull/1454
• fix: correct reference for some file-compared test in integrate by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1453
• Fix: Correct the stress calculation of OFDFT by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/1455
• GPU: Add -g -G flag for CUDA debugging by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1457
• refactor: modify redundant path in cmakelist of ut to be read by codecov by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1458
• fix: Makefile.Objects for module_vdw by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1463
• Test: adjust the name of the solvation model integrated test by @ouqi0711 in https://github.com/deepmodeling/abacus-develop/pull/1459
• Fix: Maintain numerical consistency while enabling the __CUDA flag by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1461
• GPU: Add multi device support for HPsi(veff_pw) by @denghuilu in https://github.com/deepmodeling/abacus-develop/pull/1456
• fix: install abacus to /usr/local/bin/. by @baixiaokuang in https://github.com/deepmodeling/abacus-develop/pull/1468
• Docs: update faq by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1465
• Doc: remedy a title in faq.md by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1469
• Feature: output kpoints file by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1472

New Contributors

• @LiangWenshuo1118 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/1434

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.0.1...v3.0.2

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Published by dyzheng over 3 years ago

abacus-develop - v3.0.1

Release Note

Feature

• Build: add conda building script by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1342 https://github.com/deepmodeling/abacus-develop/pull/1370 Install ABACUS with conda install abacus -c deepmodeling -c conda-forge
• Feature: export information for rpa calculation by @xinyangd and @Srlive1201 in https://github.com/deepmodeling/abacus-develop/pull/1391
• Feature: add nonlocal effects for conductivities by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1392
• Feature: Modify the output of the rR file to a sparse matrix form by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1410

Test

• Test: add ut of klist by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1378
• Test: add the arguments for performance/run.sh by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1380
• Test: CI of restart from charge in lcao by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1403

Bug fix

• Fix: a typo of Base Centered Cell by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1379
• Fix: wrong lattice constant A for sc cell by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1384
• Fix : release memory allocated by LIBXC by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1395
• Fix: delete useless file writerhodipole.cpp by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1423
• Perf: use MPI_COMPLEX to avoid extra buffer allocation by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1381
• Build(docker): move libtorch to a separated folder by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1382

Documentation

• Docs: Generate pdf and epub for docs by @baixiaokuang in https://github.com/deepmodeling/abacus-develop/pull/1371
• Docs: remove blank pages in pdf by @baixiaokuang in https://github.com/deepmodeling/abacus-develop/pull/1376
• Docs: fix libxc flag error by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1401
• Docs: update the description of nspin in doc by @Satinelamp in https://github.com/deepmodeling/abacus-develop/pull/1405

Refactor

• Refactor: OperatorLCAO with 8 derived classes by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1243
• Refactor: add init_rho func in class Charge by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1367
• Refactor: Add an eye-catching output for the warning of too close atoms by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1374
• Refactor: implementation of esolverdp and esolverlj by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1406

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v3.0.0...v3.0.1

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Published by dyzheng over 3 years ago

abacus-develop - v3.0.0: Towards AI+DFT

Release Note

This update focuses on new AI-assisted algorithms: the machine learning assisted functional model DeePKS, the feature of generating machine learning atomic interaction potential functions with DP-GEN, and the interface with DeepH which generates Hamiltonian based on machine learning methods. In addition, ABACUS implements new features such as Meta-GGA and Stochastic Density Functional Theory (SDFT). ABACUS has also made significant efficiency optimizations. In addition, a brand-new documentation website will further enhance the user experience.

Feature

• feature: add the output of .cube file in LCAO out_chg calculation by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1310
• Feature: add xc_temperature input keyword for finite T functionals by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1227
• feature: output H/S matrix into a sub dir in md calculation by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1258 ### Test
• test: arrange examples/ and move performance under tests/ by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1241
• test: improve dflow_run.py by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1338
• test: move PP_ORB under tests directory by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1238 ### Bug fix
• Fix: std::tuple used but not included by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1255
• fix: add a space between keyword and value in OUT.XXX/INPUT by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1341
• Fix: add induced charge term to the output of electrostatic potential by @sunml99 in https://github.com/deepmodeling/abacus-develop/pull/1265
• Fix: delete some unused INPUT parameters by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1228
• fix: fix the output of fermi energy in charge density when nspin=2 by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1306
• fix: gint bug when distance between atom and grid is exactly the ra… by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1246
• Fix: libxc compile flag not added by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1249
• Fix: minor bug in SCAN0 by @ouqi0711 in https://github.com/deepmodeling/abacus-develop/pull/1263
• Fix: modified some timer ticks by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1253
• Fix: modified the warning info for nbands<ncpus by @ouqi0711 in https://github.com/deepmodeling/abacus-develop/pull/1219
• fix: no output of STRU_ION file when atoms fixed by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1304
• Fix: nscf with hybrid functional 'hse' or 'pbe0' or 'scan0' by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1280
• Fix: Remove redundant code for compensation charge module. by @ddhhss in https://github.com/deepmodeling/abacus-develop/pull/1259
• Fix: setting of k-points in NSPIN=2 has conflict with Pkpoints in numerical_basis.cpp by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1224
• Fix: stuck when the specified number of atoms is larger than that listed in coordinate block by @ouqi0711 in https://github.com/deepmodeling/abacus-develop/pull/1236
• Merge: Update DFT+U & documentation for DFT+U and Wannier90 interface from abacusmodeling/abacus-develop/develop by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1326
• Build: add back elpa version check by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1250
• Build: add gcc version check by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1251
• Build: add Libxc version check and docs by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1252
• Build: bump version to 3.0 by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1278
• Build: Make ABACUS-PW.x able to be compiled without LCAO  by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1271
• Build: revise some typos by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1322
• Build: Rewrite Makefile by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1293
• Build: won't download libxc on absent. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1312
• Combination of dipole correction and compensating charge by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1248
• dflow: strip possible && at end of env_cmd by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1346
• wflow: fix a bug in dflow_run.py by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1334
• wflow: improve dflow_run.py by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1332
• workflow: add dflow script for examples by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1329 ### Documentation Our developers have elaborately prepared the all-new documentation website. Please refer to the "Full Changelog" part for changes on documentation. ### Refactor
• refactor : absorb 'INPUTs ' into INPUT when generating DeePKS projectors by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1244
• refactor: add allocateRho func in elecstate module by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1266
• refactor: add the output of lacked INPUT parameters in OUT.XXX/INPUT by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1232
• Refactor: delete the useless INPUT parameters restartmode and testjust_neighbor by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1233
• Refactor: Remove the global variable global_pseudo_type. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/1247
• refactor:in the diago of dav, modify to diagonalize the subspace only on rank0 by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1221

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v2.3.5...v3.0.0

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Published by dyzheng almost 4 years ago

abacus-develop - v2.3.5

Release Note

Feature

• Feature: added optional value "-1" for variable "symmetry" for no time-reversal symmetry by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1194
• perf: allow soc in the accelerated vnl which also fixes a bug in the old vnl by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1214
• Feature: use new interface part in GENELPA for ABACUS's genelpa feature by @pplab and @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1213

Test

• Test(performance): correct the reference result by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1192
• Test: update test script by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1201

Bug fix

• Fix: Add calculation for compensating charge energy and force. by @ddhhss in https://github.com/deepmodeling/abacus-develop/pull/1193
• Fix: delete hpsi before new one in operator.h by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1196
• Fix: Out-of-bounds memory access in v_compensating. by @ddhhss in https://github.com/deepmodeling/abacus-develop/pull/1200
• Fix: serial version by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/1202
• Fix：Bug in parallel computing of compensating force. by @ddhhss in https://github.com/deepmodeling/abacus-develop/pull/1204
• Fix: SOC calculation in PW code would caused nan by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1212

Documentation

• Docs: fix pp dead link by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1205
• Docs: remove garbled characters. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1206
• Docs: note to use the develop branch of phonopy by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1208
• Docs: add hands-on examples and input keywords for implicit solvation model by @sunml99 in https://github.com/deepmodeling/abacus-develop/pull/1215

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v2.3.4...v2.3.5

- C++
Published by dyzheng almost 4 years ago

abacus-develop - v2.3.3

Features

• Feature: Add electronic conductivities for SDFT by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1101
• Feature: Optimize stochastic Kubo-Greenwood by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1130
• Feature: Add Kubo-Greenwood and DOS calculation for SDFT by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1136
• feature : mGGA in LCAO basis by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1135
• add the check of structure by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1139
• perf: accelerate nonlocal force for multik by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1148
• Merge : develop branch and TDDFT branch by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/1008
• Merge : TDDFT branch by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/1138

Bug fix

• Fix(gint): temp value may be unitialized by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1124
• Fix: template init failure on clang (#951) by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1122
• Fix(sph_bessel): using correct abs function for float by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1123
• Fix: nscf need smaller diag_ethr than scf by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1137
• fix : removed unnecessary part from get_S;close mGGA stress for nspin = 2 by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1144
• fix : cutoff for grho by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1145
• fix unstablity in sdft md by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1142
• fix: kpar>1 & basis=lcao not supported yet by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1147
• Fix: HSE without exxseparateloop by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1153
• fix: generate KPT file when pw calculation is used with gamma_only = 1 by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1152
• Fix: use vector to avoid compiler error on clang by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1155
• fix : increase mxr in Ewald, in case by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1159
• fix: no update of STRU_NOW.cif if only 1 ion step in 1 cell step by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1160
• fix : error in tddft codes by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/1161
• fix: memory leak in LCAO calculations by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1163

Build & test

• test: add exit in XXXparalleltest.sh when running error by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1126
• Build: add executable file to docker image by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1157

Documentation

• output: modify warning pattern by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1134
• docs: fix dead link in markdown files by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1140
• Docs: add usage for docker images by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1143
• docs: fix a typo in features.md by @Satinelamp in https://github.com/deepmodeling/abacus-develop/pull/1151
• docs: update dpgen.md by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1156
• Update input-main.md by @ouqi0711 in https://github.com/deepmodeling/abacus-develop/pull/1167

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v2.3.2...v2.3.3

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Published by dyzheng almost 4 years ago

abacus-develop - v2.3.4

Features

• Feature: plot different contributions of atomic orbitals in PBANDS by @1041176461 in https://github.com/abacusmodeling/abacus-develop/pull/174
• Feature: add openmp in ORBtablephi::calSTPhi12_R() by @PeizeLin in https://github.com/abacusmodeling/abacus-develop/pull/175
• Feature: log math lib info by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1172
• Feature: build libxc in the absence of local install by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1173
• Feature: add force correction for implicit solvation model by @sunml99 in https://github.com/deepmodeling/abacus-develop/pull/1174
• Performance: Optimize SDFT to use less Chebyshev expansions by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1179
• Performance: accelerate stochastic DOS by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1185
• Feature: add dpgen autotest example by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1189

Refactor

• Refactor: fully decouple esolver and relaxation, and build a new module: module_relaxation by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1170 and https://github.com/deepmodeling/abacus-develop/pull/1186
• Refactor: modified Operator::hPsi(), hpsi memory arranged outside by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1188

Bug fix

• Fix: a error of memsaver=1 with kssolver=cg has been fixed by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1168
• Fix: fix bug in 2nd order charge extrapolation by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1169
• Fix: do delete before new tau_original in atom_spec.cpp by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1175
• Fix: Veff error when MPI_threads larger than nz by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1183
• Fix: bug in envelop function by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1186
• Fix: Scan error when MPI_threads larger than nz by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1187
• Fix: updated key word of total time and replace "-eq" with "==" by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1190

Documentation

• docs: update input parameters in input-main.md: exxseparateloop, exxhybridstep, exx_lambda by @1041176461 in https://github.com/abacusmodeling/abacus-develop/pull/174
• docs: update libxc keyword in install.md by @PoloTier https://github.com/abacusmodeling/abacus-develop/pull/178
• docs: fix dead links in deepks installation by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1176
• docs: update ambiguous phrases by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1178
• docs: update gcc requirements by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1180

New Contributors

• @PoloTier made their first contribution in https://github.com/abacusmodeling/abacus-develop/pull/178

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v2.3.3...v2.3.4

- C++
Published by dyzheng almost 4 years ago

abacus-develop - v2.3.2

Features

• feature: add electronic conductivities for SDFT by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1101
• accelerated davidson diagonalization method using new Operator for a example @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1108 https://github.com/deepmodeling/abacus-develop/pull/1116 https://github.com/deepmodeling/abacus-develop/pull/1118
• enabled ABACUS-DPGEN interaface by @hongriTianqi and @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1110
• enabled ABACUS-Phonopy interaface by @hongriTianqi and @1041176461 in https://github.com/deepmodeling/abacus-develop/pull/1111

Bug fix

• fix: berry phase calculation in LCAO base with nscf calculation by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1097
• fix: missed Perdew-Wang correlation part for PBE0 functional by @ouqi0711 in https://github.com/deepmodeling/abacus-develop/pull/1103
• fix: dos plotting bug in plot-tools and delete nk_in<10000 assertion in ABACUS by @1041176461 in https://github.com/deepmodeling/abacus-develop/pull/1120 (see also https://github.com/abacusmodeling/abacus-develop/pull/167)
• add Sphere truction of coulomb in HF/PBE0 by @Srlive1201 in https://github.com/deepmodeling/abacus-develop/pull/1120 (see also https://github.com/abacusmodeling/abacus-develop/pull/170)
• fix: makefile error for new Operator by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1127

Refactor

• refactor: Operator for PW base by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1108 https://github.com/deepmodeling/abacus-develop/pull/1116 https://github.com/deepmodeling/abacus-develop/pull/1118

Build & Test

• build: add python3 as requirement by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1091
• build: fix elpa version detection by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1092
• test (integrated): add the case name of H/S in CASES by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1093
  
• test (integrated):verify wfc_lcao by comparing file and modulo value for k @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1098
• fix : support for makefile by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1099
• CI: add building tests for PR by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1100
• build: update intel image to ubuntu 22.04 by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1102
• build: update cuda image to ubuntu 22.04 by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1104
• build: use public docker registry address by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1113

Documentation

• docs: add docs for abacus-dpgen interface by @1041176461 in https://github.com/deepmodeling/abacus-develop/pull/1110
• docs: add docs for abacus-phonopy interface by @1041176461 in https://github.com/deepmodeling/abacus-develop/pull/1111
• docs: update installing manual by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1114
• docs: change issue templates to issue form by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/1115

New Contributors

• @Srlive1201 made their first contribution in https://github.com/abacusmodeling/abacus-develop/pull/170

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v2.3.1...v2.3.2

- C++
Published by dyzheng almost 4 years ago

abacus-develop - v2.3.1

Features

• implemented mgga in lcao basis; fixed a few bugs in mgga in PW basis by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1055

Bug Fix

• Fix warnings and errors when compiling UT with g++-11 by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1064
• fix(symmetry):remove space group with translation in rho_symmetry by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1066
• fix charge extrapolation method by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1060
• Fix the problem that HR and SR sparse matrices are not output when outmaths2=1. by @jingan-181 in https://github.com/abacusmodeling/abacus-develop/pull/158
• modify RPBE to PBE_R corresponding to revPBE functional by @1041176461 in https://github.com/abacusmodeling/abacus-develop/pull/160
• fix bug in LCAOHamilt::calculateHRexxsparse() by @PeizeLin in https://github.com/abacusmodeling/abacus-develop/pull/161
• Fix&Test: upf100 pseudopotential reading bug, related case is added to CI by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1050

Refactor

• Refactor: added Operator for PW code, removed use of hamiltpwold.cpp by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1062
• refactor: deliver warning in output when zvalence too large by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1063

Build & Test

• Build: introduce new CI container by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1065
• Build: refactor cereal module by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1076
• Test(integrate): add omp thread number support by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1077
• Build: add python3 to test image by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1078
• test(integrate):the test of output of H/S and H(R)/S(R) matrixs by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1084
• Fix&Test: scan functional in PW code and added test case 116PWscan_Si2 by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1089

Documentation

• docs: improve dos, add BSSE and wfc in example dir by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/1083

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v2.3.0...v2.3.1

- C++
Published by dyzheng almost 4 years ago

abacus-develop - v2.3.0

Features

• feature: add key word "kspacing" and related doc and example by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1011
• Perf(Force&Stress): slightly optimized efficiency for nonlocal pseudopotential term by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1015
• Perf(Force&Stress): using zgemm in nonlocal part for high performance by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1021
• Enabling the stress label for DeePKS by @ouqi0711 in https://github.com/deepmodeling/abacus-develop/pull/1028
• Perf : include time reversal symmetry for multi-k when symmetry is not analyzed by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1044
• time reversal symmetry : update kpoints after searching by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/1046 ## Bug fix
• fix(performance): fix the output format of sumdat.sh by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1019
• fix: number of processors can be large than FFT grids in the z direction by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1017
• fix all memory leaks in pw program by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1020
• fix: fix unstable UTs of MD by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1026
• Fix: add header for array by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/1034
• Fix：fix bug of compensating charge. by @Asuna981002 in https://github.com/deepmodeling/abacus-develop/pull/1038
• fix: fix warning_quit in md restart by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1048
• Fix: small update for plot band tools by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1059 ## Refactor
• docs: Add the contents of ‘Run ABACUS’ by @haozhihan in https://github.com/deepmodeling/abacus-develop/pull/1037
• Refactor: Optimize SDFT by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/1039 ## Tests
• test: update MD tests due to init_vel=1 by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1022
• test(pdiag): remove UT ( )hsolverdiagoparallel( ) by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/1031
• test: add ADS, LGV, MSST tests for MD by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/1032
• test: add PW and LCAO tests for implicit solvation model by @sunml99 in https://github.com/deepmodeling/abacus-develop/pull/1040 ## New Contributors
• @haozhihan made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/1037
• @sunml99 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/1040

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v2.2.4...v2.3.0

- C++
Published by dyzheng about 4 years ago

abacus-develop - v2.2.4

What's Changed

New features

• feature: add a function of compensating charge to the surchem module. by @Asuna981002 in https://github.com/deepmodeling/abacus-develop/pull/961
• Feature: detect omp threads automatically. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/990 ### Bug fixes and improvements
• fix : add judgment for sto-md to make a dir by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/956
• fix : bcast unitcell in MSST by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/991
• fix : continuous writing for md when out_alllog==1 by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/973
• fix : EDIFF is constantly zero in lcao scf by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/985
• fix : fix bug in module_surchem/efield.cpp by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/953
• fix : fix md bug when cal_stress=0 by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/966
• fix : revert and to or in the last commit by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/958
• fix a bug that different cores have different scale that make MD stuck by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/967
• fix(gint): alloc-dealloc mismatch by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/998
• Fix: add OpenMP flag properly. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/965
• fix: memory leak by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/999
• Build: fix OepnMP link for intel compiler by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/954
• Build: revise CMakeLists by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/952
• Fix: DFT+U by @Qx80610702 in https://github.com/abacusmodeling/abacus-develop/pull/146
• Fix: fix a bug in OpenMP optimization for nonlocal pseudo-potential under gamma-only line by @LiuXiaohui123321 in https://github.com/abacusmodeling/abacus-develop/pull/150
• Fix: Add: add C6default and R0default in class Vdwd2_Parameters by @PeizeLin in https://github.com/abacusmodeling/abacus-develop/pull/151
• Fix(wannier90): bug for to_wannier90 class initialization in LCAO code by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1010 ### Code refactoring
• Refactor: add HSolver module in LCAO by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1002
• gint : merge pull from developed by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/969
• gint : modify calenv and calenv_k; move to a separate directory by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/971
• Gint : modify multi-k force by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/929
• gint : reconstruction by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/931
• Gint : reconstruction of grid integration by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/980
• pull change from develope by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/970
• Refactor：Replace all FFT with pw_basis by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/983
• Refactor：Replace FFT of density with ModulePW::PW_Basis by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/955
• Refactor：Replace fft with new pw_module by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/986 ### Tests
• Build: add python for CI result parsing. (#962) by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/982
• test(cusolver): add the running of hsolver_diago in CUDA TEST by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/996
• test(cusolver): do not run elpa/scalapack in the UT of Cusolver by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/995
• test(integrate): add CI tests for outdm=1, outmul=1, init_wfc=file in lcao, respectively by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/976
• test(integrate): add the test of outwfcr by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/968
• test(integrate): add the test of output of outwfcpw by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/975
• test(integrate): ienvelope calculation with lcao by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/949
• test(integrate): istate calculation in lcao by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/963
• test(integrate): outwfclcao > 0 in lcao basis by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/960
• test(integrate):add the test about the key mem_saver by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/979
• test(performance):fix run command, out of summary, P105 ref result by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/993

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v2.2.3...v2.2.4

- C++
Published by dyzheng about 4 years ago

abacus-develop - v2.2.3

Feature

• Dipole correction by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/927
• Add module_pw to Cmakelists by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/935
• Build(docker): add an image for running. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/941
• feature : add continuous writing function for running_md.log by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/940 ## Bug fix
• fix(MD): init matrix in writeelectricpot function by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/934
• fix： MD stuck by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/938 ## Refactor
• Refactor: Using HSolver in PW code，replace evc with psi in GlobalC::wf by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/923
• CI: build libxc by default. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/924
• Docs: update instructions on installing abacus. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/943
• add some example for plotting PDOS and PBAND by @1041176461 in https://github.com/abacusmodeling/abacus-develop/pull/142

Test

• example(performance): add the collection of "Maximum resident" by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/922
• test(integrate): HSE calculation with water by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/939
• test(parallel): add UT of functions in parallel_reduce.cpp by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/936

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v2.2.2...v2.2.3

- C++
Published by dyzheng about 4 years ago

abacus-develop - v2.2.2 : performance optimization and refactor for ESolver

Feature

• Feature : implement multi-k envelop function: Gintk:calenv_k by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/808
• Merge SDFT branch to develop branch. by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/890
• DeePKS orbital (bandgap) label for multi-k case by @ouqi0711 in https://github.com/deepmodeling/abacus-develop/pull/884
• Feature: outprojband added from abacusmodeling by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/919

Performance

• gint : 1. removed more obsolete codes; 2. add new implementation of gamma force by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/880
• Gint : 1. remove obsolete code; 2. t1<=t2 to iat1<=iat2 in calpvpRreduced by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/894
• gint : removed obsolete code; implement new gamma force & stress by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/897

Fix

• fix a bug that can lead to segment fault in 817NOLT_fcc by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/887
• fix : set diagethr = 0.0 for lcaoin_pw and lcao. by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/893
• Fix: not using DM[is] when no atom found on grid by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/911
• fix: Add the support to the multiple line heading in pseudopotential. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/910
• Fix: added support for H pseudopotential without projectors by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/908
• Fix "ntype=0" bug in hse example by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/918

Refactor

• by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/875
• refactor: modify input-main.md and add const for parameters by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/892
• Refactor: added ElecStatePW and ElecStateLCAO for finishing HSovlerPW and HSolverLCAO by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/888
• fix(hsolver): correct the dimension of input eigenvalue array in scalapack interface by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/873
• fix(hsolver):initialize static variable is_already_decomposed by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/876
• fix(hsolver):correct the input of set_elpahandle in complex case by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/877
• Merge LCAO-refactor into develop by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/909
• gint : removed more unused codes; unify the interfaces a little bit by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/913

Test

• test(parallel): UT of methods in parallel_kpoints by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/912
• test(hsolver):add the parallel test of CG and DAVIDSON diagonalization by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/865
• test(hsolver): add the test of ELPA/SCALAPACK by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/879
• test(LCAO): UT of functions in gintgammarho.cpp by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/881
• test(integrate): add the test of kpar by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/899
• test(performance): add performance test examples by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/900
• test(mpi): UT of functions in parallel_common.cpp by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/905
• test(Parallel): add UT of split_diag_world and split_grid_world by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/906
• added test case for DeePKS multi-k band gap label by @ouqi0711 in https://github.com/deepmodeling/abacus-develop/pull/907

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v2.2.1...v2.2.2

- C++
Published by dyzheng about 4 years ago

abacus-develop - ABACUS-v2.2.1 : Hotfix for v2.2.0

Feature changed: * deepks : allow reading embedding model by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/822 * Feature: Add module surchem. by @Asuna981002 in https://github.com/deepmodeling/abacus-develop/pull/846

Bug fixed: * Fix uninited rcutmax by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/821 * Fix bug: the opended file 'data-H' is not closed by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/820 * Fix a delete in parallelorbitals by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/827 * Fix : attempt to fix searchradius error in 'unit' test by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/825 * Fix: rewrite MDdump when step=0 by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/824 * Fix: add .gitignore items for generated files in tests/deepks/*. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/829 * Fix: gint : removed obsolete codes by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/831 * Build: fix sanitizer test logic. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/832 * Fix: deleted useless file, output right occupied band for soc case by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/826 * Build: Add libnpy, googletest in docker env. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/840 * Fix: potential array access overflow in gamma vl by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/845 * Build: fix static analysis workflow logic. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/847 * Fix: misuse of '=' in assertion by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/850 * Fix: variable not initialized in for-loop by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/851 * Doc: Format markdown files. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/855 * docs: move developers.md to CONTRIBUTING.md. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/856 * Fix: update the default value of mdtfreq by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/857 * docs: fix path link to docs/ by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/858 * Fix: modify documentation, comment, and HSE input by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/859 * Fix: remove invalid warning in Pseudopot_upf::read_pseudo_upf201. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/862 * Fix: 1. only init wfc once for MD and relax; 2. reset PWDIAGTHR every Ionic step. 3. 17 test cases reference updated by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/864 * Fix: 1, 2D-block allocation error. 2, not print charge density cube file if outchg is 0 by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/868 * Fix: 1. update Makefile.system and Makefile.vars by @PeizeLin in https://github.com/abacusmodeling/abacus-develop/pull/122 * Fix: Adjust bands output for DFT+DMFT by @Qx80610702 in https://github.com/abacusmodeling/abacus-develop/pull/123 * Fix: 1. fix bug for 'dftfunctional = hse' in LOOP_elec::solver() by @PeizeLin in https://github.com/abacusmodeling/abacus-develop/pull/124 * Merge Makefile bugfix by @dyzheng in https://github.com/abacusmodeling/abacus-develop/pull/133

Test updates: * Test: update UT branches by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/835 * Test: change testing target to merged reference by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/838 * Test: add the unit test of parallel diagonalization by ELPA by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/839 * Test(pw): cg of HSolver with larger H matrices by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/863 * Test: rename CI step by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/853 * CI: Enable static code analysis. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/854 * Build: update testing strategy by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/852 * Test(pw): add UT of Charge::sum_band() by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/860 * Test(LCAO): add the UT of ELPA/SCALAPACK diagonalization by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/861

Refactors: * Update esolver.h by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/843 * Refactor: move Global.h dependency from header to cpp files, by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/842 * Merge: HSolver to develop, diagonalization for PW and LCAO has finished. by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/848

Full Changelog: https://github.com/abacusmodeling/abacus-develop/compare/v2.2.0...v2.2.1

- C++
Published by dyzheng about 4 years ago

abacus-develop - v2.2.0

New features for users:

• Feature: Optimized the calculation of structure factor with B-spline interpolation method. (Qianruipku #370 #371 #375 )
• Feature: The function of using the same random number seed to produce the initial trial wave function is added to the plane wave code. (Qianruipku #285 #284 #278 dyzheng #308 )
• Feature: SOC modulation function is added, used by set parameter "soc_lambda" (dyzheng #232 #258 #333 #336 #340 )
• Feature: Added parameter "symmetry_prec" to control symmetry precision. (LiuXiaohui123321 #333 )
• Feature: Added independent code for drawing electric band. (jiyuyang #333 )
• Feature: The SCAN exchange-correlation functional was added in the plane wave basis set. (wenfei-li #231 #236 #245 #253 #257 #262 #264 #292 #294 #296 #309 dyzheng #238 caic99 #268 )
• Feature: Added sparse matrix format for Hamiltonian matrix.(jingan #159 jingan-181 #75 )
• Feature: Molecular dynamics calculation in plane wave code is added. (dyzheng #99 )
• Feature: The DeePKS descriptor function was added. (maki49 #6 #15 #21 #24 #44 #67 #197 )
• Feature: Classical force field is added for molecular dynamics, including LJ potential and DP potential. (YuLiu98 #169 #306 #311 #368 #327 )
• Feature: Modified STRU file format, now you can import initial velocities and magnetic moments. (lyb9812 #234 #287 #295 #307 #355 ZhouGD2000 #312 #342 )
• Feature: BLPS pseudopotential file is supported. (sunliang98 #316 #318 #323 )
• Feature: BSSE function is added. (PeizeLin #4 )
• Feature: Stochastic DFT method is added. (Qianruipku #38 )
• Feature: The SCAN exchange-correlation functional was added in the plane wave basis set. (wenfei-li #309 #296 #294 #292 #264 #262 #257 #253 #245 #236 #231 dyzheng #238 caic99 #268 )
• Feature: DeePKS Function with LCAO code is added, multi core test is still in developing. (maki49 #52 #60 #65 #67 #177 #178 #197 #218 #346 )
• Feature: Time dependent DFT(TDDFT) is added, still in test.(HeFuxiang94 #30 #33 #34 #45 #51 #54 #280 #335 #361 #363 )
• Feature: A linear algorithm for Structure Factor by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/370
• Feature: add stress calculation for LJ potential by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/368
• Feature: Newelpa and reconstruction merge to develop branch, compatible for current deepks branch. by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/395
• Feature: Deepks parallelization : gamma point by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/404
• Feature: update scalapackgvx from Peizelin and update openmp for gintk_vl.cpp from Liu Xiaohui by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/434
• Feature: merge openmp update and PDOS+soc by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/410
• Feature: Update distribution method 1. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/431
• Feature: Add cudafft by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/435
• Feature: merge scalapack update to develop branch by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/436
• Feature: Add variables(nsz2ip, ...) to header file, and update distribution_method1. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/433
• Feature: multi-k descriptor; fix small bug by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/413
• Feature: Deepks multi-k : energy by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/419
• Feature: Deepks : multi-k, force by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/426
• Deepks : add comment; rearrange code; test case by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/455
• Deepks : remove lcaodescriptornew.cpp by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/459
• Deepks : move libnpy dependence by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/461
• Deepks : fix compile with cmake; set enable deepks as default; modify autotest by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/466
• Deepks : multi-k and paralleliation for grad_vx by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/472
• Feature: Add distributeg_method2 and corresponding unit tests. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/510
• Feature: by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/554
• Print: add absolute k spacing in BANDS_1.dat by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/571
• Feature: Langevin method in MD by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/572
• Feature: Merge from cuda11 to develop by @Asuna981002 in https://github.com/deepmodeling/abacus-develop/pull/622
• Feature: enabling the orbital (band gap) training in DeePKS by @ouqi0711 in https://github.com/deepmodeling/abacus-develop/pull/617
• Feature: INPUT parameters refactor by @YuLiu98 in #810 #813
• Feature: Sto dft by @Qianruipku in https://github.com/abacusmodeling/abacus-develop/pull/4
• Feature: output jle(r) by @maki49 in https://github.com/abacusmodeling/abacus-develop/pull/8
• Feature: read descriptor basis by @maki49 in https://github.com/abacusmodeling/abacus-develop/pull/10
• Feature: output 5D overlap table between lcao and descriptor orbitals by @maki49 in https://github.com/abacusmodeling/abacus-develop/pull/11
• Feature: out lcao-line descriptor by @maki49 in https://github.com/abacusmodeling/abacus-develop/pull/15
• Feature: add the input parameter for accuracy of symmetry: symmetry_prec by @LiuXiaohui123321 in https://github.com/abacusmodeling/abacus-develop/pull/47
• Feature: add band structure and DOS plotting tools by @1041176461 in https://github.com/abacusmodeling/abacus-develop/pull/51
• Feature: Newelpa by @pplab in https://github.com/abacusmodeling/abacus-develop/pull/60
• Feature: add PDOS with soc by @1041176461 in https://github.com/abacusmodeling/abacus-develop/pull/70
• Feature: add class DiagScalapackgvx by @PeizeLin in https://github.com/abacusmodeling/abacus-develop/pull/74
• Feature: add optorbpytorch_dpsi by @PeizeLin in https://github.com/abacusmodeling/abacus-develop/pull/80
• Feature: Integrate pytorch+dpsi method into original orbital-generation-script by @wszhang in https://github.com/abacusmodeling/abacus-develop/pull/86
• Feature: Output SR sparse matrix separately by @jingan-181 in https://github.com/abacusmodeling/abacus-develop/pull/95
• Feature: DFT+DMFT and DFT+U by @Qx80610702 in https://github.com/abacusmodeling/abacus-develop/pull/98

Performance updates for users:

• Perf: The efficiency of plane-wave code was optimized by updating the CG method in self-consistent calculations. (by Qianruipku before #1 )
• Perf: Improved cache memory for wave function for gamma_only method in LCAO code. (Liuxiaohui123321 dyzheng #367)
• Perf: Improved DFT+U memory cost and efficiency. (Quxin #260 #222 Quxin80610702 #222 ZhouGD2000 #357 #249 )
• Perf: Improved the efficiency of non-local pseudopotential part in Hamiltonian matrix, still in test now. (wenfei-li #352 #354 #365 #372 )
• Perf: LCAO nonlocal force & stress: switch to new method by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/365
• Perf: LCAO : new method for nonlocalPP, k points by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/372
• Perf: vnl : make it faster for large system by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/427
• Perf: deepks : acceleration for multi-k by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/524
• Perf: by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/535
• Perf: by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/540
• Perf: optimize the program by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/542
• Perf: optimize efficiency by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/544
• Perf: by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/548
• Perf: by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/549
• Perf optimized non-local part for Stress and Forces calculation in PW base by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/559
• Perf: sum_band() in pw base; fix: memory leak by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/586
• Perf: Modified the recommended values for exx-related input parameters in input-main.md by @ouqi0711 in https://github.com/deepmodeling/abacus-develop/pull/723
• Perf: optimize hpsi and cgdiag by @Qianruipku in https://github.com/abacusmodeling/abacus-develop/pull/9
• Perf: improve cinitcgg function by @Qianruipku in https://github.com/abacusmodeling/abacus-develop/pull/6
• Perf: optimize srclcao/LCAOgen_fixedH.cpp by @YuLiu98 in https://github.com/abacusmodeling/abacus-develop/pull/16
• Perf: 1. optimize NumericalBasis::caloverlap_Sq() to gemm by @PeizeLin in https://github.com/abacusmodeling/abacus-develop/pull/65
• Perf: OpenMP optimization for local potential and charge density under k-points line by @LiuXiaohui123321 in https://github.com/abacusmodeling/abacus-develop/pull/76
• Perf: 1. optimize WriteWfcRealspace::writechargerealspace_1() by @PeizeLin in https://github.com/abacusmodeling/abacus-develop/pull/103
• Perf: OpenMP optimization for nonlocal pseudo-potential under gamma-only line by @LiuXiaohui123321 in https://github.com/abacusmodeling/abacus-develop/pull/108

Documentation updates for users:

• Doc: The online manual was added. (wenfei-li #122 #129 #144 #164 #172 #202 #209 #200 #187 maki49 #165 #166 caic99 #190 #241 #199 #214 #330 #268 lyb9812 #325 sunliang98 #316 mohanchen #41)
• Doc: updated some documentation for INPUT variables by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/521
• Doc: Update doc for MD parameters by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/568
• Doc: Add: code format config & doc by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/582
• Doc: Add documentation to dockerfile. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/588
• Doc: Add docs for testing. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/597
• Doc: Guidelines and templates regarding adding unit tests by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/603
• Style: not using 'tab' anymore - space only. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/656
• Doc: add program annotations in timer.h by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/689
• Doc: update dependencies by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/772
• Doc: add UT link libs instruction. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/792

Enhancement for developers:

Compiling with Cmake is supported now:

• Build: The CMake compiling option was added. (caic99 #183 #242 #330 #305 #259 denghuilu #324 #134 tansongchen #157 #121 #47 shishaochen #70 #73 #76 #77 #78 #79 )
• Build: Dockerfile is added for autoset correct environment.(darelbeida #71 #81 #82 caic99 #255 #256 )
• Build: Supported using FFTW in MKL. (Qianruipku #135 )
• Build: Add oneAPI based container by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/353
• Build: convert container of CI from oneAPI to GNU compiler by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/382
• Build: Re-order cmake file sequences. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/384
• Build: Update devcontainer.json by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/579
• Build: GNU compiler is supported. (darelbeida #61 #64)
• Build: Find Googletest by custom dir locally. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/761
• Build: Only trigger some GitHub CI running on main repo by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/774
• Build: update building command for intel compiler by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/784
• Build: 1. change boost::hash to std::hash in class Grid by @PeizeLin in https://github.com/abacusmodeling/abacus-develop/pull/44
• Build: Add cmake support with elpa 21. by @caic99 in https://github.com/abacusmodeling/abacus-develop/pull/62

Tests updates for developers:

• Test: The autotests were added. (dyzheng and mohanchen before #1 Qianruipku #223 dyzheng #167 #143 #142 #68 wenfei-li #231 YuLiu98 #66 #95 #97 #147 #235 #244 #306 caic99 #140 #183 Liu-RX #93)
• Test: CI autotest in Github is added. (darelbeida #71 #80 caic99 #362 #366 #328 )
• Test: Set default test cases as all by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/367
• Test: Add multiple build tests. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/366
• Test: add test for B-spline by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/375
• Test: Add mpi to test by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/463
• Test: 801PWLT_sc simple cubic lattice for pw base by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/469
• Test: add relax-FIRE-test gamma only example 320NOGOMDFIRE by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/468
• Test: 802PWLT_fcc fcc lattice for pw base by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/471
• Test: 803-814 12 lattice tests for pw base by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/474
• Test: update the example in test2.cpp by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/482
• Test: add 7 tests examples and modify catch_properties.sh by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/508
• Test 815-828 lattice tests for LCAO base and 829-842 lattice tests for LCAO base and gamma only calculation by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/493
• Test fix 2 270 charge extrapolation examples by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/543
• Test LCAO tests regarding smallg, magnetic NC, smearing, charge mixing, cell-relax, and add(minus) electrons functions. by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/541
• Test for linpz newly code by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/604
• Test: add the unit test of module_base/complexarray.h, and fix the bu… by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/626
• Test: add integrate example about nbpsline in lcao basis, and modify … by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/633
• Test: integral test script output running log on fatal errors. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/639
• Test: fix dockerfile for address sanitizer by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/640
• Test: fix code static analysis not working. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/641
• Test: Fix sanitizer linking flags. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/642
• Test: Update test command for dynamic analysis. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/645
• Deepks :allow test to be compiled with cmake by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/647
• Test: 4 func. of modulebase/toolcheck by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/653
• Test: 3 functions in tool_quit.h by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/658
• Test: add unit test for class ComplexArray, and add the notes in comp… by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/646
• Test: UTs only build with related sources by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/676
• Test: Fix misuse of EXPECT_DEATH with a 0 exit code. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/677
• Test(redo): unit test of Memory in Module_base by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/680
• Test: add full unit test of base_matrix3 by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/682
• Test: add a missing test in matrix3_test.cpp by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/687
• Test: add comments and unittest for integral.h by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/663
• Test: Add unittests for module_md by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/625
• Test: base_timer by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/688
• Test: add the comments and unit test for module_base/complexmatrix.h by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/691
• Test: add the unit test of module_orbital by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/634
• Test: add the unittest of module_base/matrix.h by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/698
• Test: Unittest for class realArray, IntArrray, Vector3 and mathzone by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/708
• Test: add the unit test of sphbesselrecursive.h by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/713
• Test: add the unit test and comments of math_sphbes.h by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/720
• Test: add the unit test and comments for math_polyint.h by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/726
• Test: add the unit test and comments for ylm.h by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/740
• Test: UT and annotations for math_bspline by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/756
• Test: UT and annotations for inverse_matrix and heapsort by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/758
• Test: UT for container (vector & map) operators (+,-,*) by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/768
• Test: modify Gram schmidt to be CGS2 algorithm and add UT by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/773
• Test: UT for globalfunction in modulebase by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/776
• Test : UT for diagocg.cpp and diagodavid.cpp #805 #817 #804 #806 #811 #814 by @hongriTianqi @pxlxingliang @dyzheng
• Test: add the unittest and comments of math_ylmreal.h by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/727
• Test: UT and annotations in mathzone_add1 by @hongriTianqi in https://github.com/deepmodeling/abacus-develop/pull/728
• Deepks : add unit test 604NOdeepksutCH4_gamma by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/812

Some code has been refactored to better code structure:

• Refactor: independent modules were founded: module_base @Liu-RX #106 #112 #117 #125 @Qianruipku #110 @dyzheng #300 #304 #313 #314 #315 #317 @caic99 #321
• Refactor: independent modules were founded: module_cell @mohanchen #10 #11 #12 @Qianruipku #27 #110 @YuLiu98 #109 #111 #123 #136 #145 #248 #272 #286 #348 @wenfei-li #337 #338 #345 #347
• Refactor: independent modules were founded: module_md @YuLiu98 #152 #158 #162 #169 #228 #348
• Refactor: independent modules were founded: module_symmetry @Liu-RX #179 #180 #194 #212 #221 #343 @caic99 #184 @dyzheng #240
• Refactor: independent modules were founded: module_orbital @mohanchen #5 #17 #22 #23 @maki49 #6 #15 #21 #44 #86 @wenfei-li #320 #334 #345 #352 @dyzheng #351 #359
• Refactor: independent modules were founded: Module_neighbor @maki49 #44 @Liu-RX #132
• Refactor: relax and cell-relax code in plane wave code. (dyzheng #326 #254 )
• Refactor: Translated some Chinese notes to English notes in code. (PeizeLin #260 )
• Refactor: Removed some "using namespace std;" which is not allowed to use in our specification. (PeizeLin #260 )
• Refactor: Removed the using of hash in Boost. (PeizeLin #260 caic99 #263 wenfei-li #269 )
• Refactor: Added namespace for all global class and global variables. (dyzheng #189 #192 #198 #205 #208 #217 #225 #227 )
• Refactor: Numerical_Basis. (PeizeLin #222 )
• Refactor: VDWd2 and VDWd3 code. (PeizeLin jiyuyang before #1 dyzheng #68 #131 )
• Refactor: SOC module. (dyzheng #3 #53 )
• Refactor: MD module. (dyzheng #35 darelbeida #301 )
• Refactor: some function in plane wave code about Hamiltonian matrix.
• Refactor: Add pwbasisk class for wavefunctions by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/418
• Refactor: Set up FFT by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/420
• Refactor: deleted warning of angular momentum output in warning.log by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/421
• Refactor: Add declarations to header file. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/429
• Refactor: finish creating FFT by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/432
• Refactor: Files can be compiled by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/448
• Refactor: update module pw by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/485
• Refactor: Change x's varying fast to y's varying fast by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/490
• Refactor: add new variable in INPUT : outelementinfo by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/477
• Refactor: add parameter nfftgroup by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/494
• Refactor: change is2bigixy to is2ixy by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/500
• Refactor of module_md by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/504
• Refactor: change in-place fft to out-of-place by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/505
• Refactor: add timer to module_pw by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/523
• Refactor of md is finished by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/566
• Refactor: 1， deleted some extra outputs in running file such as "GlobalV::"; 2, move vdwd3 initialization function out of struct function. by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/581
• Refactor: change pointer to std::vector for part of matrix in LCAO code. by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/600
• Refactor: Keep the style consistent ---- remove #pragma once by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/607
• Refactor : gather INPUT parameters in input_conv.cpp for GlobalC::pw and GlobalC::ucell by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/636
• Refactor : remove tools.h by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/644
• Deepks : unit test & clean up the code by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/628
• Refactor: blas & lapack: by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/650
• Refactor: Sorting out lapack & blas interfaces by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/657
• Refactor: Sorting out lapack & blas interfaces by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/665
• Refactor: delete useless code in tddft module by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/681
• Refactor: sorting out the xc functional by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/675
• Refactor: implement dm2d directly from wfc_dm_2d.wfc_k which can replace set_EDM_k by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/710
• Refactor: remove WFC_GAMMA_aug and WFC_K_aug; remove new_dm parameter; remove some uncalled inline functions by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/711
• Refactor : remove GlobalC::LOC.wfcdm2d by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/724
• Refactor: remove class 'WfcDm2d' by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/730
• Refactor : remove GlobalC::LOC and GlobalC::LOWF by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/731
• Refactor : rename WFCK as wfckgrid; rename WFCKPOOL as wfck_grid2 by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/734
• Refactor: PW refactor by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/747
• Refactor : Tear down GlobalC::ParaO and GlobalC::LNNR ; remove GlobalC::LM and GlobalC::UHM by the way by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/735
• Refactor : merging the refactor in lcao and pw by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/762
• Refactor : refactor md input parameters by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/764
• Refactor: Change class name and the position of esolver files by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/782
• Refactor: Update ienvelope : IState_Envelope::cal_env can be used again by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/788
• Refactor: add DP/LJ potential as new esolvers by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/786
• Refactor: XC functional refactor by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/778
• Refactor : pack 2D-to-grid conversion into subfunctions by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/789
• Refactor: delete useless INPUT parameters by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/783
• Refactor : merge the calculation of block info; removed unused class grid_base by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/797
• Refactor: Merge TDDFT and LCAO refactor by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/801
• Refactor: dftu.cpp by @80610702-git in https://github.com/abacusmodeling/abacus-develop/pull/2
• Refactor: DFT+U by @80610702-git in https://github.com/abacusmodeling/abacus-develop/pull/3
• Refactor class Numerical_Basis by @PeizeLin in https://github.com/abacusmodeling/abacus-develop/pull/40
• Refactor addHexxone() in ExxLcao::calHexx() by @PeizeLin in https://github.com/abacusmodeling/abacus-develop/pull/58
• Refactor: cleaned up redundant or reused memory (gammaonly), for example, WFC… by @LiuXiaohui123321 in https://github.com/abacusmodeling/abacus-develop/pull/57
• Refactor: 3 updates：1. ptr->vector ; 2. elpa openmp; 3. output real space wavefunction by @PeizeLin in https://github.com/abacusmodeling/abacus-develop/pull/83
• Refactor: 1. in optorbpytorchdpsi, delete ist in class OptOrbital by @PeizeLin in https://github.com/abacusmodeling/abacus-develop/pull/88
• Refactor optorbpytorh_dpsi by @PeizeLin in https://github.com/abacusmodeling/abacus-develop/pull/90

Bug fixings:

• Fix memory leak using valgrind for testing. (dyzheng #154 darelbeida #170 #173 )
• Fix the problem that different results occurs with different "npools" setup when dealing with multiple k points using multi cores in the plane wave code. (Qianruipku #204 #284 )
• Fix bug of serial compiling without MPI. (Qianruipku #150 #171 #270 )
• Fix bug of using "out_wf" for printing wave function. (Qianruipku #278 )
• Fix bug of "davidson" diagonalization method can't be used before. (Qianruipku #213 )
• Fix bug of incorrectly metal correlation energy calculation. (Qianruipku #196)
• Fix bug of plane wave code can't be compiled independently. (Qianruipku #127 #130 #133 #150 #171 #181 )
• Fix bug of plane wave code can't be compiled with old compiler Intel2013. (Qianruipku #139)
• Fix bug of incorrectly default setup of "nbands", which can lead to warning and quit. (dyzheng #258 #336 )
• Fix bug of no expected quit when all atoms are fixed in calculating molecular dynamics. (dyzheng #290 )
• Fix: Adjusted atomic force output format in PW and LCAO code to same format. (dyzheng #289 )
• Fix bug of some missing output of function operating time, caused by timer::tick() should be pair. (ZhouGD2000 #349 )
• Fix bug of calculation for density of states(DOS) in PW code. (wenfei-li #176 dyzheng #201 #216 )
• Fix bug of default setup of "ethr", which can cause error in non-scf calculation. (dyzheng #185 )
• Fix bug caused by digital error in parallel calculation of plane wave code. (dyzheng #146 )
• Fix bug of VDW stress is ignored incorrectly. (dyzheng #146 )
• Fix bug of unused variables warning caused by changed method. (dyzheng #142 )
• Fix bug of using of uninitialized variables for some class, which would cause error. (dyzheng #63 )
• Fix bug of calculating atomic force using DOJO pseudopotential, caused by non-linear-core-correction error.(dyzheng #63 )
• Fix bug of ewald STRESS calculating error in some examples. (dyzheng #16 )
• Fix bug of printing some incorrect color. (wenfei-li #193 )
• Fix bug of reading wave function by setting "read_lowf" in multi-k code. (wenfei-li #172 )
• Fix bug of calculating electronic density for target band (istate charge). (wenfei-li #187 )
• Fix bug of trail wave function error for f electron. (YuLiu98 #20 )
• Fix warning for using icpc to compiler ABACUS. (caic99 #283 )
• Fix bug of error screen print format for STRESS. (caic99 #266)
• Fix bug of multiple operation in Matrix3 class. (PeizeLin #7 )
• Fix bug of sometimes wave function are all zero. (Qianruipku #39 )
• Fix bug of inappropriate setup when reading pseudopotential file. (Qianruipku #40 )
• Fix a bug for non-cuboid cells and for more than one type of atoms by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/371
• Fix: 1, modified freedom setup in MD, 2, set default image as intel compiler by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/373
• Fix bug of 1:NSCF error with ELPA handle, 2: NON-LOCAL set default method to old by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/383
• Fix: LCAO nonlocal : fix bug and switch to new method by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/387
• Fix: cmake: deepks works with mkl; OpenMP flag is properly linked by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/389
• Fix: warning in ELPA2021; refactored the NumericalBasis::caloverlap_Sq() by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/393
• Fix: torch lib is not compatiable with c++ standard. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/399
• Fix bug of Makefile compiler without __DEEPKS by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/401
• Fix some reference results of 301* and 304* examples by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/402
• Fix DFT+U bug of Abacus 2.2.0 beta by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/407
• Fix: merge newly bug fixed update from Abacus 2.2.0 beta by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/408
• Fix: merge deepks to develop, caoyu fixed bug and wenfei-li added parallelization by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/409
• Fix bug of starting charge density extrapolation in PW code by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/438
• Fix a bug in saving e_base by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/439
• Fix small bug related to macro by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/414
• Fix bug for stress can't be calculated without force in k line by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/447
• Fix a redefination bug of 'ld' by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/458
• Fix: google test repo branch name by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/460
• Fix bugs and add serial line in pw_distributedg.cpp. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/451
• Fix: merge scalapack_gvx bugfix and related DFTU-bugfix by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/457
• Fix grad_vx ; merge from develop by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/454
• Fix 3 problem for latest updates. by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/467
• Fix bug of triclinic lattice autoset and set default nstep as 50 for relax/cell-relax/md calculations by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/473
• Fix bugs and add a new funtion in pwdistributegmethod1.cpp by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/475
• Fix bugs in distributer by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/478
• Fix a bug in distributer.cpp, add collectlocalpw in pw_basis.cpp by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/479
• Fix a bug for gamma only by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/483
• Fix: sometimes multi core test will fail. Temporary solvation for that from Qianruipku by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/501
• Fix: Adjust the order of sticks on each core and fix a bug. by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/506
• Fix a bug & add Makefile.gnu by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/507
• Fix: use valgrind to test the memory problems by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/509
• Fix: update MD dump & fix issue #497 by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/511
• Fix: modify freedom calculation to fix issue #497 by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/519
• Fix MD bug and added TDDFT documentation by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/539
• Fix some bugs in Issue and added some documentation by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/546
• Fix timer for stressfuncewa and force_stress function by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/547
• Fix 2 time log bug by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/561
• Deepks : some bug fixes; pull from develop branch by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/573
• Fix: vdwd3_parameter segment fault by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/583
• Fix: modify the usage of random numbers in MD to fix bug in issue #595 by @YuLiu98 in https://github.com/deepmodeling/abacus-develop/pull/596
• Fix Stress nondiagonal elements errors and changed ralated reference results in tests/integrate by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/615
• Fix : ABACUS uses more FFT grids than QE proposed by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/614
• Fix : ABACUS outputs "Nan" when "nbspline" is set to 0 or 1. by @Qianruipku in https://github.com/deepmodeling/abacus-develop/pull/623
• Fix: Try to find GoogleTest locally before downloading. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/621
• Fix : compiler #644 error when LIBXC=ON by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/651
• Fix: assertion bug in class matrix by @pxlxingliang in https://github.com/deepmodeling/abacus-develop/pull/660
• Fix: pseudopotenital "Al.pz-vbc.UPF" not recognized by @sunliang98 in https://github.com/deepmodeling/abacus-develop/pull/649
• Fix: compile error with deepks caused by unincluded timer.h by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/666
• fix: change github managed runner and AWS EC2 runner to self-hosted r… by @Unboundwill in https://github.com/deepmodeling/abacus-develop/pull/704
• Fix: add testing back by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/706
• Fix: remove unneeded parallel header for tool_quit. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/703
• Fix: add #ifdef __MPI in codes related to MPI by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/696
• Fix: add changes for serial version by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/712
• Fix: add changes for serial version by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/718
• Fix #736: memory free by wrong index by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/738
• Fix add #ifdef __MPI in codes related to MPI by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/743
• Fix: add changes for serial version by @lyb9812 in https://github.com/deepmodeling/abacus-develop/pull/755
• Fix GTest found condition typo. by @caic99 in https://github.com/deepmodeling/abacus-develop/pull/775
• Fix #586 : modify threshold of weight of occupation from 1.0e-8 to 1.0e-14 by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/779
• Fix: add output of realspace pw-wavefunction in ienvelope after lcao calculation by @maki49 in https://github.com/deepmodeling/abacus-develop/pull/794
• Fix : calculate dos_smearing without reading DOS first by @wenfei-li in https://github.com/deepmodeling/abacus-develop/pull/796
• Fix: Update from abacusmodeling/abacus-develop : 1, openmp for LCAO; 2, restart with PlusU; 3, out_hs for all k-points by @dyzheng in #816 #770
• Fix: Symmetry debug when input structure is not the best symmetric system by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/800
• Fix : support both element magnetization and atomic magnetization for initial setting in STRU file by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/818
• Fix Makefile conflict by Peize Lin in https://github.com/deepmodeling/abacus-develop/pull/819
• Fix: modify snap_psialpha by @maki49 in https://github.com/abacusmodeling/abacus-develop/pull/13
• Fix a bug in h_psi for NSPIN==4 by @Qianruipku in https://github.com/abacusmodeling/abacus-develop/pull/14
• Fix a segfault in srclcao/LCAOgen_fixedH.cpp by @YuLiu98 in https://github.com/abacusmodeling/abacus-develop/pull/17
• Fix: seems a bug in srclcao/LCAOgen_fixedH.cpp when multiple cores are p… by @YuLiu98 in https://github.com/abacusmodeling/abacus-develop/pull/18
• Fix bugs in lcao-line descriptor by @maki49 in https://github.com/abacusmodeling/abacus-develop/pull/19
• Fix: seems ok now by @maki49 in https://github.com/abacusmodeling/abacus-develop/pull/21
• Fix: DFT+U by @80610702-git in https://github.com/abacusmodeling/abacus-develop/pull/25
• Fix: DFT+U by @Qx80610702 in https://github.com/abacusmodeling/abacus-develop/pull/36
• Fix: DFT+U optimization by @Qx80610702 in https://github.com/abacusmodeling/abacus-develop/pull/39
• Fix: modify some bugs in plot-tools by @1041176461 in https://github.com/abacusmodeling/abacus-develop/pull/53
• Fix bug of no-soc calculation with dojo soc pseudopotential files by @dyzheng in https://github.com/abacusmodeling/abacus-develop/pull/54
• Fix bug and merged recently updates by @dyzheng in https://github.com/abacusmodeling/abacus-develop/pull/68
• Fix: Newelpa by @pplab in https://github.com/abacusmodeling/abacus-develop/pull/67
• Refactor: of the code by mohan by @mohanchen in https://github.com/abacusmodeling/abacus-develop/pull/1
• Fix bug in ComplexMatrix::print() by @PeizeLin in https://github.com/abacusmodeling/abacus-develop/pull/71
• Fix: updated scalapack_gvx by Peizelin, dyzheng fixed cmake files by @dyzheng in https://github.com/abacusmodeling/abacus-develop/pull/75
• Fix: DFTU by @Qx80610702 in https://github.com/abacusmodeling/abacus-develop/pull/79
• Fix bug of wfcdm2d.init() in LocalOrbitalCharge::allocate_gamma() by @PeizeLin in https://github.com/abacusmodeling/abacus-develop/pull/81
• Fix: edit code part of README.md; change name test.0.dat to orb_matrix.0.dat by @wszhang in https://github.com/abacusmodeling/abacus-develop/pull/87
• Fix: Modify the solution of the HR, SR sparse matrix output by @jingan-181 in https://github.com/abacusmodeling/abacus-develop/pull/91
• Fix: 1. In optorbpytorch_dpsi, fix bug by @PeizeLin in https://github.com/abacusmodeling/abacus-develop/pull/92
• Fix: change elpa set handle so it will only call once not in every ion step by @pplab in https://github.com/abacusmodeling/abacus-develop/pull/94
• Fix: modify plot-tools by @1041176461 in https://github.com/abacusmodeling/abacus-develop/pull/104
• Fix compiler error for last PR, set rigid threshold for occupations by @dyzheng in https://github.com/abacusmodeling/abacus-develop/pull/111
• Fix: 1. add filename in namespace HSMatrix by @PeizeLin in https://github.com/abacusmodeling/abacus-develop/pull/112
• Fix: DFTU restart by @Qx80610702 in https://github.com/abacusmodeling/abacus-develop/pull/114

New Contributors

• @amcadmus made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/1
• @1041176461 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/13
• @Liu-RX made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/93
• @Qianruipku made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/110
• @wenfei-li made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/122
• @denghuilu made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/134
• @caic99 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/140
• @Asuna981002 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/215
• @lyb9812 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/234
• @ZhouGD2000 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/249
• @sunliang98 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/316
• @Chentao168 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/339
• @ouqi0711 made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/617
• @Unboundwill made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/704
• @hongriTianqi made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/469
• @pxlxingliang made their first contribution in https://github.com/deepmodeling/abacus-develop/pull/468
• @mohanchen made their first contribution in https://github.com/abacusmodeling/abacus-develop/pull/1
• @80610702-git made their first contribution in https://github.com/abacusmodeling/abacus-develop/pull/2
• @Qianruipku made their first contribution in https://github.com/abacusmodeling/abacus-develop/pull/4
• @maki49 made their first contribution in https://github.com/abacusmodeling/abacus-develop/pull/8
• @YuLiu98 made their first contribution in https://github.com/abacusmodeling/abacus-develop/pull/16
• @Qx80610702 made their first contribution in https://github.com/abacusmodeling/abacus-develop/pull/36
• @LiuXiaohui123321 made their first contribution in https://github.com/abacusmodeling/abacus-develop/pull/47
• @pplab made their first contribution in https://github.com/abacusmodeling/abacus-develop/pull/60
• @wszhang made their first contribution in https://github.com/abacusmodeling/abacus-develop/pull/86

- C++
Published by dyzheng over 4 years ago