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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-20 17:53:25 +02:00
Commit Graph

2178 Commits

Author SHA1 Message Date
Abdallah Ammar
53041958a6 opt in v_ij_u_cst_mu_j1b_an: tested 2023-08-29 19:21:54 +02:00
Abdallah Ammar
8f6df34283 minor modif 2023-08-29 14:26:07 +02:00
bb80a3c2a2 Minor fix in trexio import 2023-08-25 09:37:05 +02:00
a398fb332b Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-08-22 16:00:40 +02:00
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b325eb66a5 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-08-22 13:56:31 +02:00
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50f2fb0bfa all gradients are OK ! 2023-08-22 13:48:01 +02:00
c0b221f647 Change defaults in mo_optimization 2023-08-22 11:27:36 +02:00
c1704e7841 Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-08-22 10:58:18 +02:00
7afc7e5fa4 OpenMP in MO optimization 2023-08-22 10:49:59 +02:00
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99d856570a Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-08-21 17:29:17 +02:00
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b2fa6b0b9c inactive --> active gradient are OK for real ! 2023-08-21 17:28:56 +02:00
f9fdd1effd python -> python3 2023-08-21 14:54:41 +02:00
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30c238656f Gradient for inactive-->virtual work 2023-08-21 10:06:58 +02:00
e2416a2d68 Fix openMP compilation in CCSD
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2023-08-21 10:05:48 +02:00
2201733dbe Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-08-21 09:56:09 +02:00
a4d7648bb0 Fix segfault in cholesky due to array syntax 2023-08-21 09:56:07 +02:00
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6b56e213d8 right two-body inactive-virtual gradients implemented 2023-08-17 18:17:46 +02:00
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0ffaf820a2 tc two rdm works for O CISD in biorthonormal basis
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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
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2023-08-10 08:38:19 +02:00
2e458e93ba Fixing CI
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2023-08-10 08:38:05 +02:00
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1a2632c280 added condition in lccsd
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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
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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
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2023-08-05 01:47:48 +02:00
03b6ce807a
Merge pull request #304 from Ydrnan/dev-fix
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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
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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
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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
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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
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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