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
1,586 Commits 30 Branches 18 Tags 79 MiB
367e1a2d5a
Commit Graph

1586 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
Abdallah Ammar
367e1a2d5a fixed bug in -s-Gauss List_b3 for molec 2023-05-10 22:37:13 +02:00
Abdallah Ammar
79182e3023 added use_ipp keyword 2023-05-09 15:49:34 +02:00
Abdallah Ammar
b9732d78de IPP astice: OK 2023-05-08 23:31:20 +02:00
Abdallah Ammar
6d49750412 rotate lr angles separately 2023-05-07 18:52:03 +02:00
Abdallah Ammar
f985af0395 jast 4 added 2023-05-07 15:07:51 +02:00
Abdallah Ammar
402a6e8988 added jast_type 0 2023-05-07 12:44:59 +02:00
Abdallah Ammar
b74ac64148 Merge branch 'QuantumPackage-dev-stable' into dev-stable-tc-scf 2023-05-06 20:42:52 +02:00
Abdallah Ammar
cde3ea6fc1 fixed conf 2023-05-06 20:42:39 +02:00
AbdAmmar
17566b8403
Merge pull request #13 from QuantumPackage/dev-stable-tc-scf 
Dev stable tc scf
 2023-05-06 20:29:11 +02:00
AbdAmmar
868d5a162b jast 201 added 2023-05-06 18:25:06 +02:00
Anthony Scemama
0330ac6ccc 4idx transformation with cholesky 2023-05-04 15:50:40 +02:00
Anthony Scemama
5e26befc1e Merge branch 'master' into dev-stable 2023-05-04 11:56:22 +02:00
Anthony Scemama
e8782546c1 Better fix for pt2_max 2023-05-04 11:54:35 +02:00
Anthony Scemama
ba2e783e8c Fix pt2_max extra iterations 2023-05-04 11:41:58 +02:00
Anthony Scemama
bfdfb546bd Fix pt2_max extra iterations 2023-05-04 11:41:17 +02:00
AbdAmmar
5eb3b69873 mu(r) added 2023-05-04 01:42:06 +02:00
AbdAmmar
19ed89754a Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-05-02 21:47:33 +02:00
AbdAmmar
f4aec2957d norm modif in print_tc_wf 2023-05-02 21:47:29 +02:00
Abdallah Ammar
4b1d384fb9 added Slater-type envelope 2023-05-02 19:01:25 +02:00
eginer
24ec7f4847 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-05-02 10:48:09 +02:00
eginer
989affabb8 added some testing PT2 TC programs 2023-05-02 10:47:56 +02:00
eginer
0405a71572 added pt2_tc and pt2_tc_cisd 2023-05-01 14:00:04 +02:00
AbdAmmar
7d540b4eed
Merge pull request #280 from AbdAmmar/dev-stable-tc-scf
Some checks failed
continuous-integration/drone/push Build is failing
Details 
Dev stable tc scf
 2023-05-01 09:20:07 +02:00
Abdallah Ammar
b9b902caf5 Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-05-01 09:17:43 +02:00
Abdallah Ammar
ff1314a94e fixed OpenMP bug in 3e terms 2023-05-01 09:17:38 +02:00
Abdallah Ammar
e25436de8d minor modif 2023-05-01 09:15:58 +02:00
Anthony Scemama
c80ebe27b8 Introducing Cholesky-decomposed SCF
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-04-28 11:39:53 +02:00
AbdAmmar
8b67dfbe76 fixed bug in tc-env 2023-04-28 10:21:58 +02:00
AbdAmmar
ff66fe8d26 added OPENMP for all 3e PROVIDERS 2023-04-27 18:03:30 +02:00
AbdAmmar
b2e65d010b added OPENMP for 3e terms 2023-04-27 16:52:31 +02:00
Emmanuel Giner
aa97c943b6
Merge pull request #279 from AbdAmmar/dev-stable-tc-scf
Some checks failed
continuous-integration/drone/push Build is failing
Details 
fixed bug in TC integrals
 2023-04-26 10:05:53 +02:00
AbdAmmar
207e52d220 fixed bug in TC integrals 2023-04-26 08:52:06 +02:00
eginer
d3b76e5957 changed h_p to h
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-04-25 15:54:13 +02:00
Anthony Scemama
64bfddbb00 Renamed scripts/exc_energy_error.py scripts/qp_exc_energy.py
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-04-24 10:48:21 +02:00
Anthony Scemama
67902d4377 Removed print_e_conv: should be replaced by python script
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-04-24 01:36:49 +02:00
Anthony Scemama
54a88fe4ca Added JSON to fci_tc_bi 2023-04-24 01:32:05 +02:00
Anthony Scemama
918839fbf6 Added JSON in FCI_TC 2023-04-24 01:22:24 +02:00
Anthony Scemama
dd5291d90d Added exc_energy_error.py 2023-04-24 01:01:31 +02:00
Anthony Scemama
5fb6ed0180 Added JSON in FCI 2023-04-24 00:50:07 +02:00
AbdAmmar
9d297795a4
Merge pull request #278 from AbdAmmar/dev-stable-tc-scf
Some checks failed
continuous-integration/drone/push Build is failing
Details 
added jast 104 & 105
 2023-04-23 21:15:14 +02:00
AbdAmmar
e1dc8b9ec3 added jast 104 & 105 2023-04-23 21:14:17 +02:00
AbdAmmar
6e0f9b9549
Merge pull request #277 from AbdAmmar/dev-stable-tc-scf
Some checks failed
continuous-integration/drone/push Build is failing
Details 
Dev stable tc scf
 2023-04-21 22:29:05 +02:00
Abdallah Ammar
195c7402cf DGEMM added and tested for Be(VDZ) 2023-04-21 22:22:25 +02:00
Abdallah Ammar
333d8a551c v0 tc integ numericall with DGEMM 2023-04-21 20:50:00 +02:00
Anthony Scemama
528bf20e1e Cleaning useless function
Some checks reported errors
continuous-integration/drone/push Build was killed
Details
2023-04-21 18:10:08 +02:00
Anthony Scemama
5039bb674d Fixed need for JSON 2023-04-21 18:08:54 +02:00
Anthony Scemama
551f664166 Merge branch 'io' into dev-stable 2023-04-21 15:45:32 +02:00
Anthony Scemama
a1debf8102 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-04-21 15:15:40 +02:00
Anthony Scemama
94662d3da0 Introduced JSON 2023-04-21 15:11:50 +02:00
Anthony Scemama
fc24491dbc Merge branch 'master' into dev-stable 2023-04-21 13:09:34 +02:00