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qp2
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1757 Commits

Author SHA1 Message Date
AbdAmmar 67a83f767b
Merge pull request #302 from AbdAmmar/dev-stable-tc-scf
continuous-integration/drone/push Build is failing Details 
Dev stable tc scf
 2023-07-03 01:33:53 +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
AbdAmmar 64d13c6cab
Merge pull request #301 from AbdAmmar/dev-stable-tc-scf
continuous-integration/drone/push Build is failing Details 
Dev stable tc scf
 2023-06-30 20:22:29 +02:00
AbdAmmar bd8218a876 DUMP for TCHint added 2023-06-28 18:57:41 +02:00
AbdAmmar 6f0faaccdb Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-06-24 18:55:45 +02:00
Abdallah Ammar b88437b6b3 minor modif 2023-06-24 18:54:32 +02:00
AbdAmmar 49066b2125 Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-06-22 22:07:26 +02:00
Abdallah Ammar 3940eaeb78 BI-AO --> BI-MO with DGEMM 2023-06-22 22:04:57 +02:00
Abdallah Ammar 5a5071f248 fixed bug in nucl_aos 2023-06-22 18:26:52 +02:00
AbdAmmar 45f7d69e70 Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-06-21 10:44:45 +02:00
AbdAmmar 466741259e minor modif in non-sym Dav 2023-06-21 10:44:37 +02:00
AbdAmmar fca309a5b2
Merge pull request #19 from QuantumPackage/dev-stable 
Dev stable
 2023-06-20 20:16:16 +02:00
Abdallah Ammar 8c2f6c9485 minor modif 2023-06-19 23:57:39 +02:00
Abdallah Ammar 2ef05d01c9 j1b_type 4/104 modif 2023-06-19 23:39:53 +02:00
Anthony Scemama ab7da07ec4
Merge pull request #298 from Ydrnan/dev-fix
continuous-integration/drone/push Build is failing Details 
fix binary search (T)
 2023-06-15 15:15:15 +02:00
Yann Damour 88f168724e fix binary search (T) 2023-06-15 14:46:17 +02:00
Anthony Scemama 57955fc6bd
Merge branch 'master' into dev-stable
continuous-integration/drone/push Build is failing Details
2023-06-15 13:31:25 +02:00
Anthony Scemama 2bf529ebf6
Merge pull request #293 from QuantumPackage/dev-stable
continuous-integration/drone/push Build is failing Details 
Dev stable
 2023-06-15 13:30:36 +02:00
Anthony Scemama 09c2b420c9
Merge branch 'dev-stable-tc-scf' into dev-stable 2023-06-15 09:24:48 +02:00
Anthony Scemama 8c11909d23
Merge pull request #296 from Ydrnan/dev-fix
continuous-integration/drone/push Build is failing Details 
fix bug in get_excitation_general
 2023-06-13 15:53:34 +02:00
Yann Damour a56644a808 remove old stuffs 2023-06-13 14:24:39 +02:00
Yann Damour 2f246780eb fix bug in get_excitation_general 2023-06-13 14:05:13 +02:00
Anthony Scemama 56b80288eb
Merge pull request #294 from QuantumPackage/io_ccsd
continuous-integration/drone/push Build is failing Details 
Improved  I/O in CCSD
 2023-06-12 14:57:03 +02:00
Anthony Scemama 4d9e28438c Improved I/O in CCSD
continuous-integration/drone/push Build is failing Details
2023-06-12 14:05:36 +02:00
eginer bb23d6a5b5 Fixed the pt_charges bug: 
+ added the pt_charges integrals to the usual v_ne
  + added only the nuclei_pt_charge interaction to the usual nuclear_repulsion (and not the pt_charge_pt_charge interaction)
 2023-06-12 13:36:01 +02:00
Anthony Scemama 2f6c7e4ba0 Update test in FCI
continuous-integration/drone/push Build is failing Details
2023-06-11 12:19:39 +02:00
Anthony Scemama 24f91e9bec Choose a port number based on PID 2023-06-11 12:01:33 +02:00
Abdallah Ammar 373c463033 Normal Ordering: Enhanced // 2023-06-10 18:09:20 +02:00
Abdallah Ammar 93adc8d6c1 no aaa // 2023-06-10 11:57:28 +02:00
Anthony Scemama caa11f20ea Fixed singles when no beta exc
continuous-integration/drone/push Build is failing Details
2023-06-10 11:56:07 +02:00
Abdallah Ammar 92a72a0968 no aab // 2023-06-10 11:38:41 +02:00
Abdallah Ammar d9921922fc NO aba // ok 2023-06-10 11:24:06 +02:00
Abdallah Ammar 6e31ca280d // in Norm_Ord 2023-06-10 10:42:32 +02:00
Abdallah Ammar ba65e67216 4-idx tensors seems to be correct 2023-06-09 22:05:55 +02:00
Abdallah Ammar 22e1dcd1c4 4-idx tensors: DGEMM with tmp(N3) added 2023-06-09 21:32:13 +02:00
AbdAmmar 38c01db4cf
Merge pull request #290 from AbdAmmar/dev-stable-tc-scf
continuous-integration/drone/push Build is failing Details 
Dev stable tc scf
 2023-06-08 18:11:46 +02:00
Anthony Scemama 87f7ec0456
Merge branch 'dev-stable' into dev-stable-tc-scf 2023-06-08 17:36:06 +02:00
Anthony Scemama bb55553a4e
Merge pull request #292 from Ydrnan/dev-stable 
update ROHF F matrix with gamess parametrization
 2023-06-08 17:11:14 +02:00
Abdallah Ammar ee06ddf85e free two (3xN_gridxMOxMO) tables in TC-CIPSI 2023-06-08 15:59:14 +02:00
Abdallah Ammar 374a88bc62 normal ordering with DGEMM: OK 2023-06-08 15:51:52 +02:00
Yann Damour 4b9b2a2560 update ROHF F matrix with gamess parametrization 2023-06-08 10:49:06 +02:00
Abdallah Ammar aafca191f1 normal ordering: aaa-DGEMM OK 2023-06-05 20:59:34 +02:00
Abdallah Ammar b0da0ac04d normal ordering: aab-DGEMM OK 2023-06-05 16:08:46 +02:00
Abdallah Ammar 3a5dd05d7e NO: working on AAB contractions 2023-06-05 15:13:18 +02:00
Abdallah Ammar 4712836349 normal ordering: aba-DGEMM OK 2023-06-05 11:17:08 +02:00
Abdallah Ammar 34ea28d462 Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-06-05 01:34:02 +02:00
Abdallah Ammar b48e6b269d start optim normal ordering 2023-06-05 01:33:55 +02:00