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Commits on Jan 5, 2025

• add const in module_lr

  maki49

  committed
  4614c7b

• Refactor: Remove global dependence of descriptor, orbital_precalc, v_delta_precalc in DeePKS. (deepmodeling#5812)

  Show description for e25db6e
  ErjieWu

  authored
  e25db6e

• Refactor: refactor the constructors of Psi class (deepmodeling#5761)

  Show description for 8905ddf
  

  haozhihan

  and

  pre-commit-ci-lite[bot]

  authored
  8905ddf

• Refactor:Remove Ucell::update_pos_taud (deepmodeling#5794)

  Show description for 4ddec65
  

  A-006

  and

  pre-commit-ci-lite[bot]

  authored
  4ddec65

Commits on Jan 4, 2025

• [Feature] Add some GPU kernels to blas_connector (deepmodeling#5799)

  Show description for 9ab9150
  

  Critsium-xy

  and

  pre-commit-ci-lite[bot]

  authored
  9ab9150

• Refactor:remove cal_tau from ElecStateLCAO (deepmodeling#5802)

  Show description for 414446a
  A-006

  authored
  414446a

• fix some warnings about esolver (deepmodeling#5807)

  maki49

  authored
  028e91d

• Fix: optimize lr_spectrum (deepmodeling#5805)

  Show description for b5a5068
  maki49

  authored
  b5a5068

• Refactor: update logic of init_chg (deepmodeling#5801)

  YuLiu98

  authored
  35fe565

• Restore deepks unit test in gamma-only case and make H_V_delta have full size of Hamiltonian in multi-k case (deepmodeling#5785)

  Show description for d061719
  xuan112358

  authored
  d061719

Commits on Jan 3, 2025

• Fix: instable nonlocal pp in uspp (deepmodeling#5798)

  YuLiu98

  authored
  7d14803

• delete test print (deepmodeling#5795)

  Show description for cecf36a
  A-006

  authored
  cecf36a

• Enable the support of singular number of electrions in DeepKS orbital label (deepmodeling#5793)

  Liu-RX

  authored
  f1b2061

Commits on Jan 2, 2025

• Refactor:Remove update_tau_pos in ucell (deepmodeling#5783)

  Show description for c53f445
  

  A-006

  and

  pre-commit-ci-lite[bot]

  authored
  c53f445

• Feature: enable init_chg=file for metagga (deepmodeling#5792)

  Show description for 7ae18a5
  YuLiu98

  authored
  7ae18a5

Commits on Jan 1, 2025

• Initial commit (deepmodeling#5790)

  Critsium-xy

  authored
  3a2eb06

• Refactor: Remove some redundant variables and global dependence in DeePKS. (deepmodeling#5791)

  Show description for d7b76fc
  ErjieWu

  authored
  d7b76fc

• Feature: binary format of backup charge density (deepmodeling#5782)

  Show description for cd48c62
  YuLiu98

  authored
  cd48c62

Commits on Dec 31, 2024

• Refactor: decrease uninitialized member values and the risk of memory leaks in abacus (deepmodeling#5755)

  Show description for 6fadfb9
  

  A-006

  and

  pre-commit-ci-lite[bot]

  authored
  6fadfb9

• Fix: correct the typo and format error in doc (deepmodeling#5788)

  kirk0830

  authored
  3abf2fc

• Fix and reopen UT in HContainer output. (deepmodeling#5781)

  ErjieWu

  authored
  201f752

Commits on Dec 28, 2024

• Refactor: Remove global dependence of some functions in DeePKS. (deepmodeling#5778)

  Show description for 9bf2533
  ErjieWu

  authored
  9bf2533

• Refactor:Move the relaxation part of the ucell function (deepmodeling#5767)

  Show description for 5e8bc21
  

  A-006

  and

  pre-commit-ci-lite[bot]

  authored
  5e8bc21

Commits on Dec 27, 2024

• v3.9.0 (deepmodeling#5770)

  WHUweiqingzhou

  authored
  68735ed

• Fix: enable ecutrho/ecutwfc > 4 for ncpp (deepmodeling#5765)

  Show description for 79e054e
  YuLiu98

  authored
  79e054e

• Fix: read atomic magnetization error (deepmodeling#5772)

  dyzheng

  authored
  c3e78f7

Commits on Dec 26, 2024

• Refactor: Replace nlm_save in DeePKS by HContainer object phialpha. (deepmodeling#5766)

  Show description for 28df43d
  ErjieWu

  authored
  28df43d

Commits on Dec 25, 2024

• Feature: LR-TDDFT absorption spectrum in velocity gauge (deepmodeling#5760)

  Show description for 0cdab49
  maki49

  authored
  0cdab49

• fix: segment fault in GPU-Davidson (deepmodeling#5763)

  Show description for 28cb769
  Qianruipku

  authored
  28cb769

Commits on Dec 24, 2024

• Refactor: remove the Psi Constructors using int* ngk_in (deepmodeling#5745)

  Show description for 91b0281
  

  haozhihan

  and

  pre-commit-ci-lite[bot]

  authored
  91b0281

• Feature: enable cal_force and cal_stress in nscf (deepmodeling#5752)

  Show description for dc7147d
  YuLiu98

  authored
  dc7147d

• update the docs of exx_ccp_rmesh_times and exx_real_number (deepmodeling#5758)

  Chentao168

  authored
  25865a9

• Refactor: refactor neighbour atom search but no change on algo (deepmodeling#5759)

  Show description for e315694
  goodchong

  authored
  e315694

Commits on Dec 19, 2024

• Refactor: split pseudopot_cell_vl and pseudopot_cell_vnl (deepmodeling#5743)

  Show description for 38cef80
  YuLiu98

  authored
  38cef80

• Refactor: remove GlobalC::Pgrid (deepmodeling#5740)

  Show description for 68248c6
  Qianruipku

  authored
  68248c6

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