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1,882 Commits 30 Branches 18 Tags 80 MiB
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1882 Commits

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Author SHA1 Message Date
AbdAmmar
babf1c0da4 noL tested for Ne and O 2023-09-16 00:28:18 +02:00
AbdAmmar
9c60649457
Merge pull request #21 from QuantumPackage/dev-stable 
Dev stable
 2023-09-15 11:41:16 +02:00
AbdAmmar
d7ef74ee6a
Merge branch 'dev-stable-tc-scf' into dev-stable 2023-09-15 11:41:07 +02:00
AbdAmmar
b26f7e7fe6 Fixed Conflict 2023-09-15 11:37:11 +02:00
AbdAmmar
bb155c0dfd J_qmckl en & ee 2023-09-15 11:30:10 +02:00
eginer
9b4082c235 added OMP loops in H_tc_triple psi
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2023-09-15 01:06:32 +02:00
eginer
73fc6078ca fixed stupid bug in purely parallel spin triple excitation term 2023-09-14 19:55:41 +02:00
eginer
14edfa839b added full three body
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2023-09-13 18:42:50 +02:00
eginer
6ba3f48acb added general Slater rules 2023-09-13 18:28:52 +02:00
eginer
81cc21670a Merge commit '8b14a2b7' into dev-stable
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2023-09-13 13:10:46 +02:00
eginer
8b14a2b7ab Added spin dependent two-rdm. 2023-09-13 13:08:33 +02:00
eginer
3f95bf40ed tc-two-rdm broken ... 2023-09-13 12:58:26 +02:00
AbdAmmar
a91de1ff03 Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-09-12 21:01:42 +02:00
AbdAmmar
677b58ae61 noL dredding 2023-09-12 21:00:56 +02:00
AbdAmmar
19b9976d13 noL dredding 2023-09-12 20:43:54 +02:00
AbdAmmar
e288c40d8b NO: L1 & L2 added and tested 2023-09-12 16:52:58 +02:00
AbdAmmar
a88730f10f NO-L0 V0 2023-09-12 11:57:38 +02:00
AbdAmmar
3270602419 REDUCED NB OF DGEMM IN NORMAL_OREDER TABLE 2023-09-07 21:13:57 +02:00
AbdAmmar
8739c26509 OPTIMZATIONS IN 4-ind integ 2023-09-06 21:03:22 +02:00
AbdAmmar
7076fcd202 normal order V2 FROZEN CORE 2023-09-06 19:52:53 +02:00
AbdAmmar
1f56b5d0f4 num integ grad & grad squared 2023-09-05 11:52:08 +02:00
AbdAmmar
38f8b96d41 numerical integrals: 1 shot --> blocks over r2 2023-09-04 22:27:18 +02:00
AbdAmmar
63f6404f8e added OPENMP on 1/r12 2023-09-02 18:11:05 +02:00
AbdAmmar
90ff4af1a0 fock(3e) DGEMM 2023-09-02 17:17:55 +02:00
Abdallah Ammar
7d04a650b7 CS & OS of alpha & beta 2023-09-02 16:47:24 +02:00
eginer
2ff59e6869 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-09-01 11:35:54 +02:00
eginer
ff9a57c978 added some stuffs for TC-CASSCF 2023-09-01 11:35:28 +02:00
Abdallah Ammar
8f0f4d3135 alpha part: full OS 2023-09-01 10:25:12 +02:00
Abdallah Ammar
e0a11ad21d alpha part: 1st and 2nd terms of OS 2023-09-01 09:34:54 +02:00
Abdallah Ammar
024d9019bb F(3e) CS optim 2023-08-31 17:45:12 +02:00
Abdallah Ammar
5ca864b7b0 DGEMM for fock_3e_uhf_mo_cs: OK 2023-08-30 18:49:09 +02:00
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
Anthony Scemama
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
eginer
b325eb66a5 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-08-22 13:56:31 +02:00
eginer
50f2fb0bfa all gradients are OK ! 2023-08-22 13:48:01 +02:00
Anthony Scemama
c0b221f647 Change defaults in mo_optimization 2023-08-22 11:27:36 +02:00
Anthony Scemama
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
Anthony Scemama
7afc7e5fa4 OpenMP in MO optimization 2023-08-22 10:49:59 +02:00
eginer
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
eginer
30c238656f Gradient for inactive-->virtual work 2023-08-21 10:06:58 +02:00
Anthony Scemama
e2416a2d68 Fix openMP compilation in CCSD
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2023-08-21 10:05:48 +02:00
Anthony Scemama
2201733dbe Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-08-21 09:56:09 +02:00
Anthony Scemama
a4d7648bb0 Fix segfault in cholesky due to array syntax 2023-08-21 09:56:07 +02:00
eginer
6b56e213d8 right two-body inactive-virtual gradients implemented 2023-08-17 18:17:46 +02:00
eginer
0ffaf820a2 tc two rdm works for O CISD in biorthonormal basis
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2023-08-16 18:10:00 +02:00
eginer
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