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Commits on Sep 27, 2024

• Fix: let only one rank do file I/O in unittest of orb_io (deepmodeling#5185)

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  kirk0830

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Commits on Sep 26, 2024

• Fix: recover the wannier90 interface for lcao_in_pw case (deepmodeling#5177)

  kirk0830

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

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  a1henu

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• Radial quadrature grid (deepmodeling#5173)

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  jinzx10

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• Fix: timer not closed in TDDFT code (deepmodeling#5172)

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  AsTonyshment

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Commits on Sep 25, 2024

• Fix: init_chg wfc support npsin = 4 now (deepmodeling#5166)

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  Qianruipku

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Commits on Sep 24, 2024

• Fix: bug of cal_ux (deepmodeling#5165)

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  Qianruipku

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• Fix docs according to deepmodeling#5133 (deepmodeling#5169)

  Cstandardlib

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• use ELPA_WITH_NVIDIA_GPU_VERSION to judge elpa setup gpu (deepmodeling#5163)

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  goodchong

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• Fix: add MPI_Barrier when necessary to avoid unexpected behavoir (deepmodeling#5167)

  kirk0830

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  286cdc5

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• Refactor: refactor hsolver-lcao func (deepmodeling#5148)

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  haozhihan

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• Fix: fix a bug in diago_elpa_native.cpp (deepmodeling#5155)

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  dzzz2001

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• Fix: wrong STRU read in md restart case (deepmodeling#5157)

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  YuLiu98

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  pre-commit-ci-lite[bot]

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• Perf&Refactor: optimize the performanace of psi_initializer with omp (deepmodeling#5146)

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  kirk0830

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Commits on Sep 23, 2024

• Toolchain 202403 (deepmodeling#5144)

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  QuantumMisaka

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• Fix the undefined behavior in sph_bessel_recursive (deepmodeling#5158)

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  maki49

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  pre-commit-ci-lite[bot]

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Commits on Sep 21, 2024

• Refactor: remove useless warning for dp (deepmodeling#5153)

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  YuLiu98

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• Refactor: add CalAtomsInfo to modify parameter (deepmodeling#5132)

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  Qianruipku

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Commits on Sep 20, 2024

• add ipool != 0 return (deepmodeling#5145)

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  kirk0830

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  Qianruipku

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  80b2c75

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• Fix read/write HexxR at nspin=4 (deepmodeling#5142)

  maki49

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• Refactor: consistent order of hpsi (deepmodeling#5134)

  Cstandardlib

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• Refactor:Use PARAM instead of ks_solver,nb2d,search_radius (deepmodeling#5138)

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  A-006

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Commits on Sep 19, 2024

• Refator:Use PARAM instead of nspin,cal_stress (deepmodeling#5136)

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  A-006

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• Delley's grid for quadrature on the unit sphere (deepmodeling#5131)

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  jinzx10

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• move back Kpoint when basis_type="pw" (deepmodeling#5129)

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  A-006

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• Refactor&Fix: optimize the memory usage by psi_initializer (deepmodeling#5120)

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  kirk0830

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Commits on Sep 18, 2024

• remove my_conj func from hsolver_lcao (deepmodeling#5128)

  haozhihan

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  43809b8

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• Refactor: refactor paw code in HSolverLIP (deepmodeling#5126)

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  haozhihan

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• Build(deps): Bump pre-commit-ci/lite-action from 1.0.2 to 1.0.3 (deepmodeling#5110)

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  dependabot[bot]

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• enlarge threshold (deepmodeling#5117)

  maki49

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• Refactor:Use PARAM instead of GlobalV::domag* (deepmodeling#5115)

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  A-006

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  pre-commit-ci-lite[bot]

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• Refactor:Use PARAM instead of deepks* (deepmodeling#5104)

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  A-006

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Commits on Sep 17, 2024

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

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  a1henu

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• Feature: RI-Hartree for LR-TDDFT benchmark with FHI-aims (deepmodeling#5084)

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  maki49

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  pre-commit-ci-lite[bot]

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Commits on Sep 14, 2024

• disable out_mul to prohibit segfault error (deepmodeling#5102)

  kirk0830

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