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Commits on Jul 26, 2025

• Fix: Numerical error in pyabacus. (#6414)

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  ErjieWu

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  2fcc64e

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Commits on Jul 5, 2025

• [Refactor] Move module_parameter to source_io. Reorganize source_lcao (#6358)

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  Critsium-xy

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  c873197

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Commits on Jun 25, 2025

• [Refactor] Rename module_elecstate and module_psi and module_hamilt_pw (#6334)

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  Critsium-xy

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  3e3f708

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Commits on Jun 21, 2025

• [Refactor] Rename module_basis to source_basis || module_cell to source_cell (#6319)

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  Critsium-xy

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  mohanchen

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  7f417b2

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Commits on Jun 19, 2025

• [Refactor] Rename module_base to source_base (#6311)

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  Critsium-xy

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  abcb9f2

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Commits on Jun 18, 2025

• [Refactor] Rename module_hsolver to source_hsolver (#6305)

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  Critsium-xy

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  9efc3e9

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Commits on Jun 12, 2025

• Refactor: replace ENABLE_DEEPKS & ENABLE_MLKEDF with ENABLE_MLALGO (#6271)

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  3 peopleauthored
  7155c3f

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Commits on Mar 19, 2025

• Refactor: math_kernel_op (#6020)

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  Qianruipku

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  0c9b227

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Commits on Jan 20, 2025

• Feature: add para_gemm to do parallel matrix multiply (#5870)

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  Qianruipku

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  0098171

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Commits on Jan 18, 2025

• [Refactor] Remove all ctx parameters in memory operators (#5862)

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  Critsium-xy

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  pre-commit-ci-lite[bot]

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  60b40bf

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Commits on Jan 6, 2025

• feature: parallel solve subspace diagonalization in dav_subspace (#5549)

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  pxlxingliang

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  pre-commit-ci-lite[bot]

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  eb19348

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Commits on Dec 11, 2024

• Refactor: add smooth threshold support for cg method (#5713)

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  haozhihan

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  4b88ee8

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• Feature: DFT+U for noncollinear spin calculation with PW base (#5703)

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  dyzheng

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  dyzheng

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  c9c0189

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Commits on Dec 10, 2024

• Refactor: add smooth threshold support for `david` method (#5697)

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  haozhihan

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  fd3a6d8

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Commits on Nov 7, 2024

• Feature：Now sDFT support GPU (#5423)

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  Qianruipku

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  7da86cd

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Commits on Nov 4, 2024

• Feature: Add `CG` algorithm to `pyabacus.hsolver` (#5398)

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  a1henu

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  5f9a1c6

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Commits on Oct 25, 2024

• Refactor: Organize code structure to improve maintainability in pyabacus (#5346)

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  a1henu

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  729059f

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Commits on Oct 24, 2024

• Feature: Add Cell for pyabacus (#5247)

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  jieli-matrix

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  1b3f76e

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Commits on Oct 16, 2024

• Feature: update new version of dav_subspace with higher performance (#5199)

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  a5c35d9

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Commits on Oct 10, 2024

• Change wrapper `spsi_func` in hsolver-dav (#5205)

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  Cstandardlib

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  pre-commit-ci-lite[bot]

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  5329628

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Commits on Oct 5, 2024

• Refactor hpsi_func in hsolver (#5202)

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  Cstandardlib

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  pre-commit-ci-lite[bot]

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  72b1d7c

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Commits on Sep 26, 2024

• Fix: Update function calls in `pyabacus` to align with new function signature in `hpsi_func` (#5176)

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  a1henu

  authored
  3b2e5ad

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Commits on Sep 17, 2024

• Feature: Add `davidson` function to `pyabacus` (#5112)

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  a1henu

  authored
  a29afee

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Commits on Aug 16, 2024

• Feature: Add diago_dav_subspace module to pyabacus (#4883)

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  a1henu

  authored
  d0b25ea

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Commits on Jul 18, 2024

• Fix: replace part of GlobalV::var by parameter (#4706)

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  3 peopleauthored
  b191c10

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Commits on Jul 12, 2024

• fix MKL problem in pyabacus example ex_s_rotate.py (#4669)

  maki49

  authored
  e7a76bd

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Commits on Jul 11, 2024

• fix MKL in pyabacus compile according to the newest fix (#4656)

  maki49

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  edc877f

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Commits on May 20, 2024

• Refactor: refactor `psi::memory` namespace and add `module_device` in `module_base` (#4141)

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  haozhihan

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  denghuilu

  authored
  a97f9fd

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Commits on Mar 21, 2024

• Bug: Fix Intel compile warnings (#3756)

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  jieli-matrix

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  bdee87e

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Commits on Mar 20, 2024

• Test: add pyabacus CI test (#3750)

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  jieli-matrix

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  caic99

  authored
  98ea5ca

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Commits on Mar 19, 2024

• fix intel undefined error (#3742)

  jieli-matrix

  authored
  412d09a

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• Bug: fix undefined symbol in pyabacus (#3740)

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  jieli-matrix

  authored
  1cc66cf

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Commits on Mar 17, 2024

• Feature: Visualize numerical orbital in pyabacus (#3726)

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  jieli-matrix

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  c64fc6c

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Commits on Mar 15, 2024

• Feature: Pythonization of NumericalRadial (#3712)

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  jieli-matrix

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  50be94d

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Commits on Mar 12, 2024

• Docs: Add docs for pyabacus (#3697)

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  jieli-matrix

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  3d2f306

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