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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-18 11:23:38 +01:00
Code Releases Activity
1,866 Commits 30 Branches 18 Tags 79 MiB
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1866 Commits

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Author SHA1 Message Date
Anthony Scemama
fba2fefb19 Moved loop 2023-07-12 18:33:18 +02:00
Anthony Scemama
d4574f24d9 Reduced memory in CCSD 2023-07-12 12:34:48 +02:00
Anthony Scemama
0aed20f53a Fixed previous commit 2023-07-12 12:04:42 +02:00
Anthony Scemama
3c89e9d88d Fixed qp set_file 2023-07-12 11:50:34 +02:00
Anthony Scemama
1e390d8357 Reduce memory 2023-07-11 23:50:31 +02:00
Anthony Scemama
349f956e1c Super fast cholesky 2023-07-11 22:33:43 +02:00
Anthony Scemama
9e833cc476 Improve memory control 2023-07-11 22:17:40 +02:00
Anthony Scemama
8c65e01eed I/O in Cholesky
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2023-07-11 17:31:58 +02:00
Anthony Scemama
64ee4eab75 Removed all vvv in CCSD 2023-07-11 15:13:01 +02:00
eginer
b3b080929b fixed stupid bug in TC 1-RDM and one-e gradient: o-v, o-a are ok 2023-07-11 01:56:28 +02:00
Anthony Scemama
d8fa7f03b0 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-07-10 23:38:33 +02:00
Anthony Scemama
326dbe7740 Removed vvov
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2023-07-10 23:32:43 +02:00
Anthony Scemama
b4a2e9bd76 Fixed cholesky for tiny thresholds 2023-07-10 23:32:05 +02:00
eginer
8729a7ca45 inactive --> virtual one-e term gradient ok 2023-07-10 23:24:12 +02:00
Anthony Scemama
44956060e7 Removed vvv arrays 2023-07-10 22:50:15 +02:00
eginer
2d383d09c6 routine htilde_mu_mat_opt_bi_ortho works 2023-07-10 18:56:01 +02:00
Anthony Scemama
9ce6eb78c8 Cholesky in CCSD 2023-07-10 13:30:51 +02:00
eginer
8c4a7226cd minor changes 2023-07-10 11:32:06 +02:00
Anthony Scemama
96c5734ed0 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-07-10 08:24:20 +02:00
Anthony Scemama
073aef70b8 Inlined function in integrals 2023-07-07 21:54:06 +02:00
Anthony Scemama
4237fa888f Get total memory
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2023-07-07 19:05:46 +02:00
Anthony Scemama
905d88529f Reduced memory in cholesky SCF 2023-07-07 17:47:51 +02:00
Anthony Scemama
e35f847341 Enabled direct integrals in Cholesky 2023-07-06 17:51:59 +02:00
Anthony Scemama
a2c4a74d92 Fixed writing MOs for large sizes'
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2023-07-06 17:13:48 +02:00
Anthony Scemama
e82220a6a4 Working on Cholesky CCSD 2023-07-06 02:12:42 +02:00
Anthony Scemama
5a0c8de5a3 Accelerated cholesky AO-MO transformation
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2023-07-05 19:12:03 +02:00
Anthony Scemama
41a369dd68 Optimized 4idx with Cholesky 2023-07-05 17:43:31 +02:00
Anthony Scemama
a9f04cda15 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-07-05 09:16:12 +02:00
Anthony Scemama
9293f360d5 RELEASE_NOTES.org 2023-07-05 09:09:12 +02:00
Anthony Scemama
0132eb87fe Symmetry in cholesky
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2023-07-05 02:53:28 +02:00
Anthony Scemama
94b1ae138b Cleaning 2023-07-05 00:40:48 +02:00
Anthony Scemama
119779595a Accelerate Cholesky CCSD 2023-07-04 23:43:26 +02:00
Anthony Scemama
0242e9c376 Changed formats E to ES
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2023-07-04 22:17:31 +02:00
Anthony Scemama
9b0c270662 Block cholesky
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2023-07-04 10:46:05 +02:00
Anthony Scemama
faf43331ed Fix segfault in CC
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2023-07-04 01:46:49 +02:00
Anthony Scemama
6a53e44e9b Fast MKL on AMD 2023-07-04 01:43:44 +02:00
Anthony Scemama
06720f3f21 integer8 in cholesky 2023-07-04 01:22:12 +02:00
Anthony Scemama
837ec89f1b Accelerate Cholesky 2023-07-03 21:04:50 +02:00
Anthony Scemama
3c7a10934f Accelerated Cholesky 2023-07-03 19:54:00 +02:00
Anthony Scemama
487e85c6ae Cholesky OK
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2023-07-03 18:19:31 +02:00
Anthony Scemama
d911f4eee8 Rewrote Cholesky 2023-07-03 17:41:34 +02:00
Anthony Scemama
f30ed6bf43 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-07-03 13:53:20 +02:00
eginer
0b88c8d3c0 merged with Abdallah 2023-07-03 11:03:43 +02:00
AbdAmmar
923b0703bb
Merge pull request #303 from AbdAmmar/dev-stable-tc-scf
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Dev stable tc scf
 2023-07-03 01:49:00 +02:00
AbdAmmar
f6d8f326c7 cycle tc-integ when beta=0 2023-07-03 00:47:55 +02:00
AbdAmmar
b39daa53c4 added keywords for r1 grid 2023-07-02 21:49:25 +02:00
AbdAmmar
87b05b798b clean in PROVIDERS 2023-07-02 15:29:21 +02:00
AbdAmmar
727c70c0fa \int dr2 phi_i(r2) phi_j(r2) u(r12) v_1b(r2) 2023-07-02 00:19:17 +02:00
eginer
07e3b199a3 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-06-29 18:53:07 +02:00
Anthony Scemama
e83a1f962e Cholesky flag in CCSD
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2023-06-29 18:52:31 +02:00