Code

DFT with small batch grids#193

Code

Draft

wxj6000 wants to merge 24 commits intomasterpyscf/gpu4pyscf:masterfrom small-batch-gridspyscf/gpu4pyscf:small-batch-gridsCopy head branch name to clipboard

+1,909-543

Commits

Commits on Aug 7, 2024

• evaluate gto with screening index

  wxj6000

  committed
  a391fb4

  Copy full SHA for a391fb4

• fixed issues in all numint functions

  wxj6000

  committed
  2ad3961

  Copy full SHA for 2ad3961

Commits on Aug 10, 2024

• add sparsity data to grids

  wxj6000

  committed
  d535997

  Copy full SHA for d535997

Commits on Aug 11, 2024

• Merge branch 'master' into small-batch-grids

  wxj6000

  authored
  b032539

  Copy full SHA for b032539

Commits on Aug 13, 2024

• cache sparsity

  wxj6000

  committed
  c1f0977

  Copy full SHA for c1f0977

Commits on Aug 14, 2024

• memset in eval_gto kernel

  wxj6000

  committed
  f1009cf

  Copy full SHA for f1009cf

• Merge branch 'small-batch-grids' of https://github.com/pyscf/gpu4pyscf into small-batch-grids

  wxj6000

  committed
  d43adb4

  Copy full SHA for d43adb4

• remove memory initialization in numint

  wxj6000

  committed
  d77aadc

  Copy full SHA for d77aadc

Commits on Aug 26, 2024

• Merge branch 'master' into small-batch-grids

  wxj6000

  authored
  c6f6bdd

  Copy full SHA for c6f6bdd

Commits on Sep 16, 2024

• Merge branch 'master' into small-batch-grids

  wxj6000

  committed
  602ad1a

  Copy full SHA for 602ad1a

Commits on Sep 17, 2024

• resolve conflict

  wxj6000

  committed
  984c3d1

  Copy full SHA for 984c3d1

Commits on Oct 8, 2024

• debug for cartesian basis

  wxj6000

  committed
  bd30c3b

  Copy full SHA for bd30c3b

• fixed bugs for cartesian mol

  wxj6000

  committed
  4cefe0d

  Copy full SHA for 4cefe0d

• remove ni

  wxj6000

  committed
  1b96796

  Copy full SHA for 1b96796

Commits on Oct 18, 2024

• Merge branch 'master' into small-batch-grids

  wxj6000

  committed
  69acdb6

  Copy full SHA for 69acdb6

Commits on Oct 28, 2024

• large grid block for other module

  wxj6000

  committed
  ae5a36c

  Copy full SHA for ae5a36c

• Merge branch 'master' into small-batch-grids

  wxj6000

  authored
  f2fb6a5

  Copy full SHA for f2fb6a5

Commits on Nov 4, 2024

• use small grids, and fixed bugs

  wxj6000

  committed
  dae63e8

  Copy full SHA for dae63e8

• use small grids, and fixed bugs

  wxj6000

  committed
  0faec05

  Copy full SHA for 0faec05

• Merge branch 'master' into small-batch-grids

  wxj6000

  committed
  e41ef05

  Copy full SHA for e41ef05

Commits on Nov 7, 2024

• clean up

  wxj6000

  committed
  db99f1c

  Copy full SHA for db99f1c

• lint

  wxj6000

  committed
  9c791c4

  Copy full SHA for 9c791c4

Commits on Nov 8, 2024

• unit test

  wxj6000

  committed
  71c566b

  Copy full SHA for 71c566b

• ruff

  wxj6000

  committed
  dcf729f

  Copy full SHA for dcf729f