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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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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
authored
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
authored
4b88ee8
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Feature: DFT+U for noncollinear spin calculation with PW base (#5703)
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dyzheng
and
dyzheng
authored
c9c0189
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Commits on Dec 10, 2024

Refactor: add smooth threshold support for `david` method (#5697)
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haozhihan
authored
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
authored
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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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
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3b2e5ad
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Commits on Sep 17, 2024

Feature: Add `davidson` function to `pyabacus` (#5112)
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a1henu
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a29afee
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Commits on Aug 16, 2024

Feature: Add diago_dav_subspace module to pyabacus (#4883)
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a1henu
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d0b25ea
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Commits on Jul 18, 2024

Fix: replace part of GlobalV::var by parameter (#4706)
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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
authored
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
authored
bdee87e
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Commits on Mar 20, 2024

Test: add pyabacus CI test (#3750)
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jieli-matrix
and
caic99
authored
98ea5ca
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Commits on Mar 19, 2024

fix intel undefined error (#3742)
jieli-matrix
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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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