PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 04:43:45 +01:00
Code Releases Activity
1,985 Commits 30 Branches 18 Tags 61 MiB
c0e76b8f26
Commit Graph

1985 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
Abdallah Ammar
ede0bf7152 minor modif 2023-09-23 10:30:38 +02:00
Abdallah Ammar
e8dbceb4a8 minor modif 2023-09-23 10:24:51 +02:00
Anthony Scemama
a53f195791 fixed config files 2023-09-22 17:14:43 +02:00
Anthony Scemama
4cbe630ec5 Add many call provide in TC 2023-09-22 16:26:58 +02:00
Anthony Scemama
088735c69c Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-09-22 16:26:24 +02:00
Anthony Scemama
2c6bdd9bb9 Update EZFIO, and qp_import_trexio for UHF 2023-09-22 16:25:56 +02:00
eginer
ea952f3b25 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-09-21 15:25:04 +02:00
eginer
11660aa7ba updated dft_utils_func/on_top_from_ueg.irp.f 2023-09-21 15:24:51 +02:00
Anthony Scemama
4f78610432 Fix locks in openmp 2023-09-20 15:16:10 +02:00
Anthony Scemama
c44d624ceb Added Jastrow parameters in EZFIO 2023-09-19 15:26:50 +02:00
Anthony Scemama
1e12eba42b Changed how libraries are handled 2023-09-19 14:43:42 +02:00
AbdAmmar
a3e8b4732a
Merge pull request #305 from AbdAmmar/dev-stable-tc-scf 
Dev stable tc scf
 2023-09-19 14:15:38 +02:00
AbdAmmar
8595d9cb28
Merge pull request #24 from QuantumPackage/dev-stable 
Fix multiple qmckl or trexio installations
 2023-09-19 13:55:58 +02:00
Anthony Scemama
c47a09f9c9 Fix multiple qmckl or trexio installations 2023-09-19 13:34:41 +02:00
Abdallah Ammar
d251ddfa65 added LIN & NEED for qmckl 2023-09-19 11:35:52 +02:00
AbdAmmar
706686e379
Merge pull request #23 from QuantumPackage/dev-stable 
Fix fortran mod file
 2023-09-19 11:33:57 +02:00
Anthony Scemama
1f14e707b4 Fix fortran mod file 2023-09-19 11:32:27 +02:00
AbdAmmar
6f56312ad0
Merge pull request #22 from QuantumPackage/dev-stable 
Dev stable
 2023-09-19 11:27:59 +02:00
Anthony Scemama
67906ed625 Fixing GitHub Actions 2023-09-19 09:59:30 +02:00
Anthony Scemama
2b3bf4fc00 Installation of QMCkl 2023-09-18 18:14:04 +02:00
Anthony Scemama
04113adbdc Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-09-18 17:58:44 +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
eginer
29b3292134 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-09-15 12:01:31 +02:00
eginer
6ed31002d2 added NEED in cas tc bi 2023-09-15 12:01:18 +02:00
eginer
c3164f3461 erased Abdallahs commit 2023-09-15 11:48:34 +02:00
AbdAmmar
9c60649457
Merge pull request #21 from QuantumPackage/dev-stable 
Dev stable
 2023-09-15 11:41:16 +02:00
AbdAmmar
d7ef74ee6a
Merge branch 'dev-stable-tc-scf' into dev-stable 2023-09-15 11:41:07 +02:00
AbdAmmar
b26f7e7fe6 Fixed Conflict 2023-09-15 11:37:11 +02:00
AbdAmmar
bb155c0dfd J_qmckl en & ee 2023-09-15 11:30:10 +02:00
eginer
9b4082c235 added OMP loops in H_tc_triple psi 2023-09-15 01:06:32 +02:00
eginer
73fc6078ca fixed stupid bug in purely parallel spin triple excitation term 2023-09-14 19:55:41 +02:00
eginer
14edfa839b added full three body 2023-09-13 18:42:50 +02:00
eginer
6ba3f48acb added general Slater rules 2023-09-13 18:28:52 +02:00
eginer
81cc21670a Merge commit '8b14a2b7' into dev-stable 2023-09-13 13:10:46 +02:00
eginer
8b14a2b7ab Added spin dependent two-rdm. 2023-09-13 13:08:33 +02:00
eginer
3f95bf40ed tc-two-rdm broken ... 2023-09-13 12:58:26 +02:00
AbdAmmar
a91de1ff03 Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-09-12 21:01:42 +02:00
AbdAmmar
677b58ae61 noL dredding 2023-09-12 21:00:56 +02:00
AbdAmmar
19b9976d13 noL dredding 2023-09-12 20:43:54 +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
8739c26509 OPTIMZATIONS IN 4-ind integ 2023-09-06 21:03:22 +02:00
AbdAmmar
7076fcd202 normal order V2 FROZEN CORE 2023-09-06 19:52:53 +02:00
AbdAmmar
1f56b5d0f4 num integ grad & grad squared 2023-09-05 11:52:08 +02:00
AbdAmmar
38f8b96d41 numerical integrals: 1 shot --> blocks over r2 2023-09-04 22:27:18 +02:00
AbdAmmar
63f6404f8e added OPENMP on 1/r12 2023-09-02 18:11:05 +02:00