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Commits on Dec 27, 2024

• v3.9.0 (deepmodeling#5770)

  WHUweiqingzhou

  authored
  68735ed

Commits on Dec 5, 2024

• Fix: init_mixing before beforescf (deepmodeling#5683)

  Show description for ce1fecf
  WHUweiqingzhou

  authored
  ce1fecf

Commits on Dec 2, 2024

• Update version.h (deepmodeling#5660)

  WHUweiqingzhou

  authored
  b377902

Commits on Nov 21, 2024

• Test: delete threshold files in the examples with warnings and update the result.ref files (deepmodeling#5402)

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  WHUweiqingzhou

  authored
  68220cf

Commits on Nov 19, 2024

• Fix: fix a bug of relax_nmax default (deepmodeling#5506)

  Show description for 8c9e0da
  WHUweiqingzhou

  authored
  8c9e0da

Commits on Nov 18, 2024

• v3.8.3 (deepmodeling#5500)

  WHUweiqingzhou

  authored
  4116e55

Commits on Nov 13, 2024

• Fix: let the coverage test pass without checking for its correctness (deepmodeling#5469)

  Show description for a2fdb95
  WHUweiqingzhou

  authored
  a2fdb95

• Feature: change the default value of printe from 100 to scf_nmax (deepmodeling#5462)

  Show description for 22b85f9
  WHUweiqingzhou

  authored
  22b85f9

Commits on Nov 12, 2024

• Code: divide charge_mixing.cpp into some files (deepmodeling#5427)

  Show description for 2f15c55
  WHUweiqingzhou

  authored
  2f15c55

Commits on Nov 8, 2024

• fix the conficit between mixing_restart and scf_os_stop (deepmodeling#5440)

  WHUweiqingzhou

  authored
  b63aad4

Commits on Nov 7, 2024

• Feature: enable ABACUS can finish SCF if charge density oscillation is found (deepmodeling#5421)

  Show description for 0d455cb
  WHUweiqingzhou

  authored
  0d455cb

Commits on Nov 2, 2024

• Feature: change the default value of ecutwfc based on basis_type (deepmodeling#5390)

  Show description for 18df359
  WHUweiqingzhou

  authored
  18df359

Commits on Nov 1, 2024

• add the docs about deeptb (deepmodeling#5386)

  WHUweiqingzhou

  authored
  6cdb848

• Docs: update the docs about DeePKS (deepmodeling#5385)

  Show description for 9f4d864
  WHUweiqingzhou

  authored
  9f4d864

Commits on Oct 31, 2024

• Feature: move scf_ene_thr before mix_rho (deepmodeling#5375)

  Show description for 4d2366c
  WHUweiqingzhou

  authored
  4d2366c

Commits on Oct 29, 2024

• Feature: make SCF converges only if drho and dene is smaller than threshold (deepmodeling#5357)

  Show description for 821b184
  

  WHUweiqingzhou

  and

  dyzheng

  authored
  821b184

Commits on Sep 27, 2024

• Perf: change default pw_seed=0 (deepmodeling#5179)

  Show description for 22964f0
  WHUweiqingzhou

  authored
  22964f0

Commits on Aug 8, 2024

• Feature: enable SCF can converge if SCF reach a chosen energy threshold (deepmodeling#4898)

  Show description for 1bea224
  

  WHUweiqingzhou

  and

  pre-commit-ci-lite[bot]

  authored
  1bea224

Commits on Aug 5, 2024

• Try I: replace dsytrf & dsytri & gemv by dsysv in Broyden_mixing (deepmodeling#4842)

  Show description for 0e2e2c1
  WHUweiqingzhou

  authored
  0e2e2c1

Commits on Jul 29, 2024

• v3.7.2 (deepmodeling#4820)

  WHUweiqingzhou

  authored
  a0d709f

• Revert "Fix incomplete atom map due to the subtle symmetry_prec (deepmodeling#4752)" (deepmodeling#4817)

  Show description for 68b86b1
  WHUweiqingzhou

  authored
  68b86b1

Commits on Jul 24, 2024

• polish the docs in Symmetry Class and remove some unused functions (deepmodeling#4776)

  WHUweiqingzhou

  authored
  11ef76a

Commits on Jul 11, 2024

• Refactor: remove LCAO_Matrix from several class (deepmodeling#4645)

  Show description for 3c58070
  WHUweiqingzhou

  authored
  3c58070

Commits on Jul 10, 2024

• Refactor: remove LM from several class (deepmodeling#4619)

  Show description for 661d0a2
  

  WHUweiqingzhou

  and

  pre-commit-ci-lite[bot]

  authored
  661d0a2

Commits on Jul 8, 2024

• Refactor: Remove LCAO_Matrix.cpp (deepmodeling#4602)

  Show description for 89a629e
  WHUweiqingzhou

  authored
  89a629e

Commits on Jul 4, 2024

• Refactor: remove some variables from LCAO_Matrix class (deepmodeling#4568)

  Show description for 88ce35c
  

  WHUweiqingzhou

  and

  pre-commit-ci-lite[bot]

  authored
  88ce35c

Commits on Jul 3, 2024

• Fix: fix the bug which SCF restart for unconverged cases (deepmodeling#4538)

  Show description for 3726d73
  

  3 peopleauthored
  3726d73

• Refactor: remove some members from LCAO_Matrix class (deepmodeling#4546)

  Show description for f9c20e5
  

  WHUweiqingzhou

  and

  pre-commit-ci-lite[bot]

  authored
  f9c20e5

• Test: make CI test fails with warnings (deepmodeling#4493)

  Show description for 0503eb7
  WHUweiqingzhou

  authored
  0503eb7

Commits on Jul 1, 2024

• Refactor: remove some variables from LCAO_Matrix class (deepmodeling#4519)

  Show description for fe4962f
  

  WHUweiqingzhou

  and

  pre-commit-ci-lite[bot]

  authored
  fe4962f

Commits on Jun 27, 2024

• version 3.7.0 (deepmodeling#4502)

  WHUweiqingzhou

  authored
  a339356

Commits on Jun 26, 2024

• Refactor: remove dHRx_soc_sparse, dHRy_soc_sparse, dHRz_soc_sparse from LCAO_Matrix class. (deepmodeling#4486)

  Show description for 7795d7e
  

  WHUweiqingzhou

  and

  pre-commit-ci-lite[bot]

  authored
  7795d7e

Commits on Jun 21, 2024

• Refactor: delete some unused functions in LCAO_Matrix (deepmodeling#4446)

  Show description for f2274d2
  

  WHUweiqingzhou

  and

  pre-commit-ci-lite[bot]

  authored
  f2274d2

Commits on Jun 20, 2024

• Refactor: remove the dependency of Hloc_fixedR from LCAO_Matrix. (deepmodeling#4434)

  Show description for 9e4b72e
  

  WHUweiqingzhou

  and

  pre-commit-ci-lite[bot]

  authored
  9e4b72e

Commits on Jun 18, 2024

• Refactor: delete some variables of LCAO_Matrix (deepmodeling#4415)

  Show description for 58156b4
  WHUweiqingzhou

  authored
  58156b4

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