Commits

Branch selector

 master

User selector

All users

Datepicker

All time

Commit History

Commits on Sep 18, 2025

• 3-center integrals contraction with density matrix and auxiliary vectors (#514)

  Show description for 69773ce
  

  sunqm

  and

  Qiming Sun

  authored
  69773ce

  Copy full SHA for 69773ce

• QMMM point charge and external electric field support (#512)

  Show description for c72c881
  henryw7

  authored
  c72c881

  Copy full SHA for c72c881

Commits on Sep 15, 2025

• Mute some slow tests (#509)

  Show description for b864a6c
  sunqm

  authored
  b864a6c

  Copy full SHA for b864a6c

Commits on Sep 13, 2025

• Multigrid v2 band (#511)

  Show description for 568dc86
  henryw7

  authored
  568dc86

  Copy full SHA for 568dc86

Commits on Sep 11, 2025

• Multigrid v2 with k point support (#496)

  Show description for 15ccb39
  henryw7

  authored
  15ccb39

  Copy full SHA for 15ccb39

Commits on Sep 10, 2025

• Fix an edge case for EDA electrostatic term, when cross-fragment nocc is 1

  

  henryw7

  authored and

  sunqm

  committed
  f8ff953

  Copy full SHA for f8ff953

Commits on Sep 9, 2025

• JK builder refactoring and optimization (#505)

  Show description for a396d48
  

  sunqm

  and

  Qiming Sun

  authored
  a396d48

  Copy full SHA for a396d48

Commits on Sep 8, 2025

• Numint opt (#490)

  Show description for ef9e9fe
  

  3 peopleauthored
  ef9e9fe

  Copy full SHA for ef9e9fe

Commits on Sep 6, 2025

• Add more error message for block_diag function (#504)

  Show description for 70ff65d
  

  sunqm

  and

  Qiming Sun

  authored
  70ff65d

  Copy full SHA for 70ff65d

• Handle eps=inf in solvent model (fix #497) (#503)

  Show description for ccdd293
  

  sunqm

  and

  Qiming Sun

  authored
  ccdd293

  Copy full SHA for ccdd293

Commits on Sep 5, 2025

• Typo in pbc 3c2e integrals CUDA kernel (#502)

  Show description for a06f2ca
  

  sunqm

  and

  Qiming Sun

  authored
  a06f2ca

  Copy full SHA for a06f2ca

Commits on Sep 4, 2025

• Reduce multigrid memory overhead

  

  Qiming Sun

  authored and

  sunqm

  committed
  5b93aaa

  Copy full SHA for 5b93aaa

• fix the bug of not implemented for RKS

  

  puzhichen

  authored and

  sunqm

  committed
  c0840a8

  Copy full SHA for c0840a8

Commits on Aug 29, 2025

• Optimize PBC GDF (#491)

  Show description for 813d778
  

  sunqm

  and

  Qiming Sun

  authored
  813d778

  Copy full SHA for 813d778

Commits on Aug 28, 2025

• Add the scanner for NACV (#492)

  Show description for 07e6473
  puzhichen

  authored
  07e6473

  Copy full SHA for 07e6473

Commits on Aug 26, 2025

• Improve numerical stability for multigrid v2 (#489)

  Show description for 073ec2f
  Walter-Feng

  authored
  073ec2f

  Copy full SHA for 073ec2f

• Add minimum energy crossing point search function (#470)

  Show description for ba732c1
  puzhichen

  authored
  ba732c1

  Copy full SHA for ba732c1

Commits on Aug 25, 2025

• Tests and cleanup for multigrid v2 MGGA energy and gradient (#486)

  Show description for 1244899
  henryw7

  authored
  1244899

  Copy full SHA for 1244899

• remove the redundent calculations

  

  puzhichen

  authored and

  sunqm

  committed
  1943413

  Copy full SHA for 1943413

Commits on Aug 20, 2025

• Loosen the threshold for wb97xv density fitting test

  

  henryw7

  authored and

  sunqm

  committed
  51b44e9

  Copy full SHA for 51b44e9

Commits on Aug 19, 2025

• 1.4.3 release

  

  Qiming Sun

  authored and

  sunqm

  committed
  1d59517

  Copy full SHA for 1d59517

• Multigrid v2 with MGGA (#476)

  Show description for dc61143
  henryw7

  authored
  dc61143

  Copy full SHA for dc61143

• Resolve zero-size task issue in int3c1e functionalities. Potentially fixes #468

  

  Qiming Sun

  authored and

  sunqm

  committed
  99d3dd8

  Copy full SHA for 99d3dd8

Commits on Aug 17, 2025

• Fix DF-ROHF dimension bug (#484)

  Show description for 5d3e3d1
  

  sunqm

  and

  Qiming Sun

  authored
  5d3e3d1

  Copy full SHA for 5d3e3d1

Commits on Aug 16, 2025

• Put pyscf conc_mol stdout bugfix into gpu4pyscf eda merge_mol (#482)

  Show description for 48ae795
  henryw7

  authored
  48ae795

  Copy full SHA for 48ae795

Commits on Aug 15, 2025

• Update ASE interface to support lattice relaxation (#480)

  Show description for 48bff82
  

  sunqm

  and

  Qiming Sun

  authored
  48bff82

  Copy full SHA for 48bff82

Commits on Aug 14, 2025

• Reduce resource for GDFTcontract_rho_gga_kernel to support 50xx gpus

  

  henryw7

  authored and

  sunqm

  committed
  e158fc2

  Copy full SHA for e158fc2

Commits on Aug 13, 2025

• Fix a bug that when level_shift is turned on, hessian (frequency) is very off (#478)

  Show description for 0c598f3
  henryw7

  authored
  0c598f3

  Copy full SHA for 0c598f3

Commits on Aug 12, 2025

• Fix cell.set_geom_ bug caused by inconsistent unit (#477)

  Show description for 565dbc9
  

  sunqm

  and

  Qiming Sun

  authored
  565dbc9

  Copy full SHA for 565dbc9

• Store Scaled kpts (fractional coordinates) in PBC methods (#474)

  Show description for d922fd1
  

  sunqm

  and

  Qiming Sun

  authored
  d922fd1

  Copy full SHA for d922fd1

Commits on Aug 7, 2025

• Support non-orthogonal lattice with PBC multigrid v2 (#467)

  Show description for 99ade22
  henryw7

  authored
  99ade22

  Copy full SHA for 99ade22

• Fix basis decontraction (issue #464)

  

  Qiming Sun

  authored and

  sunqm

  committed
  c72ecd7

  Copy full SHA for c72ecd7

Commits on Aug 6, 2025

• Stress tensor (#469)

  Show description for 6ad4845
  

  sunqm

  and

  Qiming Sun

  authored
  6ad4845

  Copy full SHA for 6ad4845

Commits on Aug 5, 2025

• Add nonadiabatic coupling vector using TDDFT-ris (#451)

  Show description for fb6b6a3
  puzhichen

  authored
  fb6b6a3

  Copy full SHA for fb6b6a3

Commits on Aug 1, 2025

• preconditioned krylov solver for full TDDFT and dynamic polarizability (#466)

  Show description for 25f91d3
  

  John-zzh

  and

  zhouzehao.dbsv

  authored
  25f91d3

  Copy full SHA for 25f91d3

Pagination

Previous

Next