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1,854 Commits 30 Branches 18 Tags 79 MiB
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1854 Commits

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Author SHA1 Message Date
Abdallah Ammar
5a5071f248 fixed bug in nucl_aos 2023-06-22 18:26:52 +02:00
Anthony Scemama
6881a65994 Fix possible float_of_string: 0.160099927795302-102 error 2023-06-22 13:34:36 +02:00
eginer
c3d257c7ac added routines to rotate orbitals without touching core orbitals 2023-06-22 11:58:32 +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
Anthony Scemama
a7cd7ef28e Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-06-20 09:50:18 +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
eginer
1e0e06d9cd fixed bug in bi_ort_ints/three_body_ijmk.irp.f: deallocate(tmp1) is wrong 2023-06-19 15:26:14 +02:00
eginer
b2e44beb3e added casscf_cipsi 2023-06-18 21:42:40 +02:00
eginer
55fed4b487 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-06-18 20:29:21 +02:00
eginer
71f6163c40 added some comments for normal ordering old 2023-06-18 20:28:48 +02:00
Anthony Scemama
ab7da07ec4
Merge pull request #298 from Ydrnan/dev-fix
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fix binary search (T)
 2023-06-15 15:15:15 +02:00
ydamour
88f168724e fix binary search (T) 2023-06-15 14:46:17 +02:00
Anthony Scemama
57955fc6bd
Merge branch 'master' into dev-stable
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2023-06-15 13:31:25 +02:00
Anthony Scemama
09c2b420c9
Merge branch 'dev-stable-tc-scf' into dev-stable 2023-06-15 09:24:48 +02:00
Anthony Scemama
2a85050af1 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-06-13 16:01:47 +02:00
Anthony Scemama
a4834d0ace Allow merge with master 2023-06-13 16:01:05 +02:00
Anthony Scemama
8c11909d23
Merge pull request #296 from Ydrnan/dev-fix
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fix bug in get_excitation_general
 2023-06-13 15:53:34 +02:00
ydamour
a56644a808 remove old stuffs 2023-06-13 14:24:39 +02:00
ydamour
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
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Improved  I/O in CCSD
 2023-06-12 14:57:03 +02:00
Anthony Scemama
4d9e28438c Improved I/O in CCSD
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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
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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
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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
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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
ydamour
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
Anthony Scemama
b03709020d 5idx arrays need O(N3) temp arrays
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2023-06-04 16:45:38 +02:00
Abdallah Ammar
b984d7a1f4 minor modif 2023-06-04 15:27:07 +02:00
Emmanuel Giner
592a60b94b
Merge pull request #289 from QuantumPackage/dev-stable
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Improve 5idx
 2023-06-04 13:12:47 +02:00