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PCM S diagonal second derivative working Lint #466: Commit e87bd0f pushed by henryw7
January 15, 2025 00:35 18s pcm_hessian_2nd_term
pcm_hessian_2nd_term
January 15, 2025 00:35 18s
Second derivative of Fi and Ai working Lint #465: Commit e355190 pushed by henryw7
January 14, 2025 22:55 22s pcm_hessian_2nd_term
pcm_hessian_2nd_term
January 14, 2025 22:55 22s
Change all K^-1 algorithm from LU solve to SVD pseudo inverse Lint #464: Commit e961e82 pushed by henryw7
January 10, 2025 22:20 20s pcm_pseudo_inverse
pcm_pseudo_inverse
January 10, 2025 22:20 20s
Analytical qv and nuc terms gives correct result Lint #463: Commit 03b5e4e pushed by henryw7
January 10, 2025 00:16 20s pcm_hessian_2nd_term
pcm_hessian_2nd_term
January 10, 2025 00:16 20s
Analytical form for nuclei hessian for PCM Lint #462: Commit a391a34 pushed by henryw7
January 9, 2025 23:59 16s pcm_hessian_2nd
pcm_hessian_2nd
January 9, 2025 23:59 16s
Analytical PCM righthand side of CPHF, analytic derivative of V_ia(q)… Lint #461: Commit 9b694fa pushed by henryw7
January 9, 2025 23:51 16s master
master
January 9, 2025 23:51 16s
analytical qv terms gives correct result Lint #460: Commit b10be82 pushed by henryw7
January 8, 2025 22:37 23s pcm_hessian_2nd
pcm_hessian_2nd
January 8, 2025 22:37 23s
Reorganize code for 2nd derivative term Lint #459: Commit 824c37a pushed by henryw7
January 8, 2025 22:34 20s pcm_hessian
pcm_hessian
January 8, 2025 22:34 20s
Remove abuse use of cp.einsum and cp.zeros Lint #458: Commit 0dbb558 pushed by henryw7
January 7, 2025 21:28 17s pcm_hessian
pcm_hessian
January 7, 2025 21:28 17s
Remove the numerical implementation of dVia/dx Lint #457: Commit 9170172 pushed by henryw7
January 7, 2025 00:53 25s pcm_hessian
pcm_hessian
January 7, 2025 00:53 25s
Remove natm * 3 * nao * nao memory bottleneck, now the bottleneck is … Lint #456: Commit ad0e46b pushed by henryw7
January 7, 2025 00:34 15s pcm_hessian
pcm_hessian
January 7, 2025 00:34 15s
Fix linter error Lint #455: Commit a2657cc pushed by henryw7
January 6, 2025 22:18 27s pcm_hessian
pcm_hessian
January 6, 2025 22:18 27s
Small mistake Lint #454: Commit 19acf4d pushed by henryw7
January 3, 2025 04:12 22m 29s pcm_hessian
pcm_hessian
January 3, 2025 04:12 22m 29s
SSVPE is different from ICEPCM without contraction Lint #453: Commit 62e6a42 pushed by henryw7
January 3, 2025 04:10 24m 33s pcm_hessian
pcm_hessian
January 3, 2025 04:10 24m 33s
dVia/dx works for IEFPCM Lint #452: Commit 2c29c23 pushed by henryw7
January 3, 2025 01:32 17s pcm_hessian
pcm_hessian
January 3, 2025 01:32 17s
Add pickle serialization (#294) Lint #451: Commit 177fb05 pushed by henryw7
January 2, 2025 21:14 17s master
master
January 2, 2025 21:14 17s
C-PCM righthand side of CPHF, analytic derivative of V_munu(q), trash… Lint #450: Commit 0a38f40 pushed by henryw7
January 2, 2025 21:13 20s pcm_hessian
pcm_hessian
January 2, 2025 21:13 20s
C-PCM righthand side of CPHF, analytic derivative of V_munu(q), trash… Lint #449: Commit 0a38f40 pushed by henryw7
January 2, 2025 21:10 18s master
master
January 2, 2025 21:10 18s
Add pickle serialization (#294) Lint #448: Commit 177fb05 pushed by henryw7
December 30, 2024 22:04 19s master
master
December 30, 2024 22:04 19s
Merge branch 'master' into multi-gpu-2 Lint #447: Commit b374bc5 pushed by wxj6000
December 19, 2024 21:46 20s int1e_replace
int1e_replace
December 19, 2024 21:46 20s
Fix linter error Lint #446: Commit 3d74a26 pushed by henryw7
December 19, 2024 00:50 18s int1e_replace
int1e_replace
December 19, 2024 00:50 18s
Support multiple density matrices and charge arrays in an inefficient… Lint #445: Commit baf2709 pushed by henryw7
December 19, 2024 00:29 28s int1e_replace
int1e_replace
December 19, 2024 00:29 28s
Replace int1e in pcm and qmmm Lint #444: Commit cc16db1 pushed by henryw7
December 18, 2024 01:39 23s int1e_replace
int1e_replace
December 18, 2024 01:39 23s
Fix numerical instability in complex-valued TDHF diagonalization (#288) Lint #443: Commit cb55121 pushed by henryw7
December 17, 2024 22:09 20s master
master
December 17, 2024 22:09 20s
CI on multi-GPU runner (#285) Lint #442: Commit 031089d pushed by henryw7
December 16, 2024 18:35 19s master
master
December 16, 2024 18:35 19s