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Commits on Jun 18, 2024

• docs: correct the typo in input-main.md (#4423)

  pxlxingliang

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  1587794

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Commits on Jun 17, 2024

• remove psi::Psi<T, Device> from Diago_DavSubspace (#4416)

  haozhihan

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  ec891a1

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• Refactor: move snap_psibeta_half_tddft to module_tddft (#4414)

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  jinzx10

  authored
  9217fc1

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• remove useless function from wavefunc (#4408)

  Qianruipku

  authored
  89a8fa3

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• Adding comments and modifying properties in the PW module (#4405)

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  3 peopleauthored
  c0ce586

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• Refactor: extracted transpose parameter checking routine of gemm/v (#4279)

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  OldDriver233

  and

  mohanchen

  authored
  91b3d87

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• Refactor: Mulliken output codes with more flexible io interfaces (#4359)

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  hongriTianqi

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  pre-commit-ci-lite[bot]

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  bc62cd2

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• Perf: reduce data transmission in the GPU code of module_gint (#4356)

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  dzzz2001

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  bc97512

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• Refactor: Initial removal of Hamilt from diag_once func in Davsubspace (#4398)

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  haozhihan

  authored
  82686dc

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• delete 31 double arrays in LCAO_matrix, add a new class named force_stress_arrays.h used in force and stress calcualtions (#4407)

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  mohanchen

  authored
  d57cde7

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Commits on Jun 16, 2024

• Add several warning quits in `DensityMatrix` and `Gint` when parameters are not initialized (#4389)

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  AsTonyshment

  authored
  5413d23

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• Update LCAO_matrix and related functions and delete LCAO_gen_fixedH (#4400)

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  mohanchen

  authored
  3ed543d

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Commits on Jun 15, 2024

• Test: accelerate integrate tests (#4358)

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  YuLiu98

  authored
  f16c4a7

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• Refactor: remove unused class Output_Interface (#4394)

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  hongriTianqi

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  pre-commit-ci-lite[bot]

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  834ebc0

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• Refactor `istate_charge.cpp` using new DensityMatrix class (#4392)

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  AsTonyshment

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  886d69c

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• bug: warning_quit when reading WFC file failed. (#4388)

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  pxlxingliang

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  pre-commit-ci-lite[bot]

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  59f4964

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• Refactor: delete some useless files in `module_psi/kernel/` folder (#4391)

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  haozhihan

  authored
  bb8ab10

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• update clang-tidy settings (#4390)

  haozhihan

  authored
  fb930d2

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• Fix: matrix bug in uspp (#4397)

  YuLiu98

  authored
  2b13c0b

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• Refactor: replace pointer to Diago_DavSubspace with object (#4386)

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  Cstandardlib

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  pre-commit-ci-lite[bot]

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  bf605df

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Commits on Jun 14, 2024

• enable clang-tidy in CI by pre-commit-config (#4384)

  haozhihan

  authored
  dd6f8ca

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• Test: use origin python in test.yml to support numpy (#4383)

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  dyzheng

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  dyzheng

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  2b76f84

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• Add <cstring> header file when using memset() function to avoid compilation errors. (#4380)

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  LiuXiaohui123321

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  abacus-ustc

  authored
  46627fc

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• fix clang-format settings (#4382)

  haozhihan

  authored
  6bf333d

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• Feature: add relative difference compare (#4378)

  Qianruipku

  authored
  a87d1ed

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• Fix: support cross-boundary structures in orbital generation (#4376)

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  jinzx10

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  pre-commit-ci-lite[bot]

  authored
  3e95d34

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• fix the output format in aveElecStatPot.py (#4367)

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  xdzhu

  authored
  204c1f9

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• Perf: remove unnecessary sync for cuda ops (#4361)

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  caic99

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  pre-commit-ci-lite[bot]

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  3c3fb66

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• Refactor: remove Kubo-Greenwood and DOS functions from esolver (#4355)

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  Qianruipku

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  pre-commit-ci-lite[bot]

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  7354d23

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Commits on Jun 13, 2024

• Refactor: change `R_index` in class `AtomPair` to type `ModuleBase::vector3<int>` (#4243)

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  DylanWRh

  and

  mohanchen

  authored
  156dac2

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• Refactor: add alternatives to functions `LOWF::gamma_file` and `LOWF::allocate_k` (#4331)

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  3 peopleauthored
  c557163

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• Using the standard CUDA <<<...>>> syntax to avoid compilation errors. (#4362)

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  LiuXiaohui123321

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  abacus-ustc

  authored
  065cfb1

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• CI: add pre-commit.ci to apply clang-format and clang-tidy fixes (#4225)

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  4 peopleauthored
  10c5281

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Commits on Jun 12, 2024

• Refactor: Remove DiagoIterAssist dependencies in DiagoDavid (#4346)

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  Cstandardlib

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  mohanchen

  authored
  f7a75d2

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• Fix: report error when fr-uspp used in linear calculations (#4348)

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  3 peopleauthored
  c9da073

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