LCPQ/qp2
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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-31 15:45:43 +01:00
Code Releases Activity
1,932 Commits 30 Branches 18 Tags 80 MiB
4257185f12
Commit Graph

112 Commits

Author SHA1 Message Date
Anthony Scemama
4257185f12 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-13 15:10:55 +02:00
Anthony Scemama
a4a799837b Fix natorb with numerical integrals of Jastrow 2023-10-13 15:10:51 +02:00
eginer
8a02620908 minor modif
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2023-10-12 16:15:17 +02:00
eginer
a64d02ab42 trying to work on natorb
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2023-10-11 15:45:51 +02:00
eginer
541d7f5ff9 added attachment orbitals 2023-10-03 20:04:34 +02:00
Anthony Scemama
4cbe630ec5 Add many call provide in TC 2023-09-22 16:26:58 +02:00
Anthony Scemama
4f78610432 Fix locks in openmp
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2023-09-20 15:16:10 +02:00
AbdAmmar
4a335102a1 OPTIM E_3e for TCSCF 2023-09-18 12:03:29 +02:00
AbdAmmar
dbaee4c859 DGEMM for noL_1e 2023-09-17 16:41:20 +02:00
AbdAmmar
06871d4041 DGEMM for noL_2e 2023-09-16 14:31:52 +02:00
AbdAmmar
babf1c0da4 noL tested for Ne and O 2023-09-16 00:28:18 +02:00
AbdAmmar
b26f7e7fe6 Fixed Conflict 2023-09-15 11:37:11 +02:00
AbdAmmar
677b58ae61 noL dredding 2023-09-12 21:00:56 +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
7076fcd202 normal order V2 FROZEN CORE 2023-09-06 19:52:53 +02:00
AbdAmmar
923b0703bb
Merge pull request #303 from AbdAmmar/dev-stable-tc-scf
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Dev stable tc scf
 2023-07-03 01:49:00 +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
Emmanuel Giner LCT
d4b0312414 removed UGLY NON ASCII CHARACTERS 2023-06-29 18:31:48 +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
Anthony Scemama
09c2b420c9
Merge branch 'dev-stable-tc-scf' into dev-stable 2023-06-15 09:24:48 +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
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
374a88bc62 normal ordering with DGEMM: OK 2023-06-08 15:51:52 +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
b48e6b269d start optim normal ordering 2023-06-05 01:33:55 +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
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
Abdallah Ammar
cab3b12b9b minor modif in names 2023-06-02 20:55:51 +02:00
AbdAmmar
9500fb03a9
Merge pull request #18 from QuantumPackage/dev-stable 
Improve 5idx
 2023-06-02 20:50:44 +02:00