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Commits on Jan 22, 2024

• Fix: omit small magnetic moments to avoid numerical instability (#3530)

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  hongriTianqi

  authored
  600e1a7

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Commits on Jan 19, 2024

• fix: bug in Autotest.sh when result.ref has no totaltimeref (#3523)

  pxlxingliang

  authored
  63875d6

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• Feature: support segment split in kline mode in KPT file and `out_band` band output precision control, `8` as default (#3493)

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  kirk0830

  authored
  115a989

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Commits on Jan 17, 2024

• Fix: fix bug in mulliken charge calculation (#3503)

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  hongriTianqi

  authored
  caac969

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Commits on Jan 11, 2024

• Feature: support precision control for `out_mat_hs` keyword and default value set to `8` (#3468)

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  kirk0830

  authored
  894fb9d

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Commits on Jan 10, 2024

• Feature: Autoset a finite magmon if STRU does not specify a finite one (#3453)

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  WHUweiqingzhou

  authored
  796ca1c

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Commits on Jan 9, 2024

• Fix: bug of training force and stress with DeePKS (#3444)

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  dyzheng

  authored
  db4fd5a

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Commits on Jan 8, 2024

• Feature & Refactor: write XC matrix in KS-wfc representation and unify matrix-writing functions (#3441)

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  maki49

  authored
  e711372

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Commits on Jan 5, 2024

• Refactor&Feature: add default value controlling decimal length of output for `out_mat_hs 1` case and expose user control keyword `out_ndigits` (#3377)

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  kirk0830

  authored
  f8d0b90

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Commits on Jan 4, 2024

• Feature: autoset efield related parameters (#3432)

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  YuLiu98

  authored
  2290e83

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Commits on Jan 2, 2024

• Feature: Quasiatomic Orbital (QO) implement - immediate (#3236)

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  kirk0830

  and

  WHUweiqingzhou

  authored
  cbaccdf

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Commits on Dec 26, 2023

• Fix: non-hermitian problem of h lambda (#3381)

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  hongriTianqi

  authored
  f44ade3

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Commits on Dec 23, 2023

• Fix: autoset cond_nche in sKG (#3372)

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  Qianruipku

  authored
  23b809c

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Commits on Dec 22, 2023

• modify the reference of 184_PW_BNDKPAR_SDFT_MALL/ALL (#3369)

  pxlxingliang

  authored
  e76d2a0

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Commits on Dec 21, 2023

• Feature: enable `lcao_in_pw` function on present version (#3057)

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  3 peopleauthored
  a21e80c

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Commits on Dec 19, 2023

• Fix test-warnings related to symmetry (#3355)

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  maki49

  authored
  74c42bc

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Commits on Dec 18, 2023

• Feature: read in wfc from binary file for PW basis (#3338)

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  YuLiu98

  authored
  3e29caf

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• Fix: uspp bug caused by kpar>1 (#3342)

  YuLiu98

  authored
  f421bdb

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Commits on Dec 15, 2023

• Feature : implementing PAW force (#3306)

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  3 peopleauthored
  3b11acc

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• Feature: change default value of smearing from fixed to gauss (#3337)

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  WHUweiqingzhou

  authored
  f577c7e

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Commits on Dec 14, 2023

• Feature: mixing density and magnetism {mx,my,mz} separately for non-colinear calculation (#3330)

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  WHUweiqingzhou

  authored
  0d2d1ae

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Commits on Dec 8, 2023

• Fix: cal_ux before init_scf to make first step mag rho consistent (#3308)

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  hongriTianqi

  authored
  f5be588

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Commits on Dec 6, 2023

• Feature: read rho in G space from binary file in qe format (#3303)

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  YuLiu98

  authored
  36bdd4f

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Commits on Dec 3, 2023

• Fix: right criterion in Nonlocal Operator for LCAO code (#3189)

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  dyzheng

  and

  dyzheng

  authored
  8138cd3

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Commits on Dec 2, 2023

• Feature: cond_smear for sKG & Fix: catch_properties.sh (#3282)

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  Qianruipku

  and

  denghuilu

  authored
  2741b05

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Commits on Nov 30, 2023

• Perf: opitimize performance of Deepks (#3256)

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  3 peopleauthored
  770b7b3

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Commits on Nov 28, 2023

• Feature: Use hartree-like sum to unify the definition of drho (#3258)

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  WHUweiqingzhou

  and

  Qianruipku

  authored
  67412ea

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Commits on Nov 26, 2023

• Feature : implement stress for mgga nspin = 2 (#3263)

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  3 peopleauthored
  7d237b5

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Commits on Nov 25, 2023

• Refactor: charge_mixing (#3250)

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  Qianruipku

  authored
  23c7361

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Commits on Nov 24, 2023

• Refactor: Simplify esolver_of.cpp (#3248)

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  sunliang98

  authored
  f01bd57

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Commits on Nov 23, 2023

• Feature: implement deltaspin for collinear case (#3220)

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  hongriTianqi

  and

  dyzheng

  authored
  f6db91c

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• Feature: a new mixing method for magnetic calculations (#3226)

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  WHUweiqingzhou

  authored
  fd76546

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Commits on Nov 16, 2023

• Feature: add coulomb potential calculation (#3214)

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  Qianruipku

  authored
  c7235c8

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Commits on Nov 8, 2023

• modify the default of symmetry_prec to 1e-6 (#3175)

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  pxlxingliang

  authored
  e6dbde1

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Commits on Nov 6, 2023

• Fix: fix a bug in y direction charge density in nc calculation (#3163)

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  hongriTianqi

  authored
  1f2e3a4

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