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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-15 18:43:51 +01:00
Commit Graph

1835 Commits

Author SHA1 Message Date
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0ffaf820a2 tc two rdm works for O CISD in biorthonormal basis 2023-08-16 18:10:00 +02:00
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251a71ce23 erge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-08-16 14:06:40 +02:00
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5dc4fb2928 naive two rdm in tc works for He in cisd and bi ortho orbitals 2023-08-16 14:06:29 +02:00
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a15055e964 optimization of one-body TC-CASSCF gradients 2023-08-10 17:26:33 +02:00
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cc20c97eda all the one-body gradients are correct for TC-CASSCF 2023-08-10 17:07:40 +02:00
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ee2c470054 clarified the TC-CASSCF gradients 2023-08-10 15:58:31 +02:00
f91d776806 Merge turpan:qp2 into dev-stable 2023-08-10 08:38:19 +02:00
2e458e93ba Fixing CI 2023-08-10 08:38:05 +02:00
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1a2632c280 added condition in lccsd 2023-08-09 16:59:47 +02:00
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0440def363 added lccsd 2023-08-09 16:23:09 +02:00
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9eba86fea0 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-08-07 17:41:40 +02:00
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c945e027c0 fixed a bug in psi_selectors_coef 2023-08-07 16:56:10 +02:00
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c6b50d5f50 found a bug in left-right coefficients in perturbation 2023-08-07 16:39:53 +02:00
cc7b97c09b Cleaning in C 2023-08-05 01:47:48 +02:00
03b6ce807a
Merge pull request #304 from Ydrnan/dev-fix
fix bug restore_symmetry
2023-07-20 14:26:37 +02:00
bd570b19c1 fix bug restore_symmetry 2023-07-17 17:05:48 +02:00
467f756379 Optimized A1 in CCSD 2023-07-16 20:04:17 +02:00
b102cc816a ARM perf library in parallel 2023-07-15 18:44:47 +02:00
4ad7765127 Minor changes 2023-07-12 18:56:13 +02:00
fba2fefb19 Moved loop 2023-07-12 18:33:18 +02:00
d4574f24d9 Reduced memory in CCSD 2023-07-12 12:34:48 +02:00
0aed20f53a Fixed previous commit 2023-07-12 12:04:42 +02:00
3c89e9d88d Fixed qp set_file 2023-07-12 11:50:34 +02:00
1e390d8357 Reduce memory 2023-07-11 23:50:31 +02:00
349f956e1c Super fast cholesky 2023-07-11 22:33:43 +02:00
9e833cc476 Improve memory control 2023-07-11 22:17:40 +02:00
8c65e01eed I/O in Cholesky 2023-07-11 17:31:58 +02:00
64ee4eab75 Removed all vvv in CCSD 2023-07-11 15:13:01 +02:00
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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
d8fa7f03b0 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-07-10 23:38:33 +02:00
326dbe7740 Removed vvov 2023-07-10 23:32:43 +02:00
b4a2e9bd76 Fixed cholesky for tiny thresholds 2023-07-10 23:32:05 +02:00
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8729a7ca45 inactive --> virtual one-e term gradient ok 2023-07-10 23:24:12 +02:00
44956060e7 Removed vvv arrays 2023-07-10 22:50:15 +02:00
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2d383d09c6 routine htilde_mu_mat_opt_bi_ortho works 2023-07-10 18:56:01 +02:00
9ce6eb78c8 Cholesky in CCSD 2023-07-10 13:30:51 +02:00
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8c4a7226cd minor changes 2023-07-10 11:32:06 +02:00
96c5734ed0 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-07-10 08:24:20 +02:00
073aef70b8 Inlined function in integrals 2023-07-07 21:54:06 +02:00
4237fa888f Get total memory 2023-07-07 19:05:46 +02:00
905d88529f Reduced memory in cholesky SCF 2023-07-07 17:47:51 +02:00
e35f847341 Enabled direct integrals in Cholesky 2023-07-06 17:51:59 +02:00
a2c4a74d92 Fixed writing MOs for large sizes' 2023-07-06 17:13:48 +02:00
e82220a6a4 Working on Cholesky CCSD 2023-07-06 02:12:42 +02:00
5a0c8de5a3 Accelerated cholesky AO-MO transformation 2023-07-05 19:12:03 +02:00
41a369dd68 Optimized 4idx with Cholesky 2023-07-05 17:43:31 +02:00
a9f04cda15 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-07-05 09:16:12 +02:00
9293f360d5 RELEASE_NOTES.org 2023-07-05 09:09:12 +02:00
0132eb87fe Symmetry in cholesky 2023-07-05 02:53:28 +02:00
94b1ae138b Cleaning 2023-07-05 00:40:48 +02:00