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DFT with small batch grids #193

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DFT with small batch grids #193

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a391fb4
evaluate gto with screening index
wxj6000 Aug 7, 2024
2ad3961
fixed issues in all numint functions
wxj6000 Aug 7, 2024
d535997
add sparsity data to grids
wxj6000 Aug 10, 2024
b032539
Merge branch 'master' into small-batch-grids
wxj6000 Aug 11, 2024
c1f0977
cache sparsity
wxj6000 Aug 13, 2024
f1009cf
memset in eval_gto kernel
wxj6000 Aug 14, 2024
d43adb4
Merge branch 'small-batch-grids' of https://github.com/pyscf/gpu4pysc…
wxj6000 Aug 14, 2024
d77aadc
remove memory initialization in numint
wxj6000 Aug 14, 2024
c6f6bdd
Merge branch 'master' into small-batch-grids
wxj6000 Aug 26, 2024
602ad1a
Merge branch 'master' into small-batch-grids
wxj6000 Sep 16, 2024
984c3d1
resolve conflict
wxj6000 Sep 17, 2024
bd30c3b
debug for cartesian basis
wxj6000 Oct 8, 2024
4cefe0d
fixed bugs for cartesian mol
wxj6000 Oct 8, 2024
1b96796
remove ni
wxj6000 Oct 8, 2024
69acdb6
Merge branch 'master' into small-batch-grids
wxj6000 Oct 18, 2024
ae5a36c
large grid block for other module
wxj6000 Oct 28, 2024
f2fb6a5
Merge branch 'master' into small-batch-grids
wxj6000 Oct 28, 2024
dae63e8
use small grids, and fixed bugs
wxj6000 Nov 4, 2024
0faec05
use small grids, and fixed bugs
wxj6000 Nov 4, 2024
e41ef05
Merge branch 'master' into small-batch-grids
wxj6000 Nov 4, 2024
db99f1c
clean up
wxj6000 Nov 7, 2024
9c791c4
lint
wxj6000 Nov 7, 2024
71c566b
unit test
wxj6000 Nov 8, 2024
dcf729f
ruff
wxj6000 Nov 8, 2024
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Merge branch 'master' into small-batch-grids
  • Loading branch information
@wxj6000
wxj6000 authored Aug 11, 2024
commit b032539238f0b246249a24ce9d875b8d8a265d0f
5 changes: 3 additions & 2 deletions gpu4pyscf/drivers/dft_sample.json
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Expand Up @@ -12,8 +12,9 @@
],
"basis": "def2-tzvpp",
"xc": "b3lyp",
"verbose": 6,
"with_solvent": false,
"verbose": 4,
"with_solvent": true,
"with_thermo": true,
"solvent": {
"eps": 78.3553,
"solvent": "water",
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