LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-18 11:23:38 +01:00
Code Releases Activity
1,950 Commits 30 Branches 18 Tags 79 MiB
ec282e5b5d
Commit Graph

1950 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
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
Some checks failed
continuous-integration/drone/push Build is failing
Details 
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
Some checks failed
continuous-integration/drone/push Build is failing
Details
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
Some checks failed
continuous-integration/drone/push Build is failing
Details 
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
Some checks failed
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
Some checks failed
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
Some checks failed
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
Some checks failed
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
Some checks failed
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
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
Some checks failed
continuous-integration/drone/push Build is failing
Details
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
Some checks failed
continuous-integration/drone/push Build is failing
Details 
Improve 5idx
 2023-06-04 13:12:47 +02:00
Abdallah Ammar
501b9d6487 minor modifs 2023-06-04 09:58:29 +02:00
Abdallah Ammar
a791a28523 working on memory footprint 2023-06-04 09:19:34 +02:00
Abdallah Ammar
072bea8041 Improve 4idx 2023-06-03 22:12:30 +02:00
Abdallah Ammar
381c98c3ca Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-06-02 20:55:54 +02:00