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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 11:33:29 +01:00
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1,930 Commits 30 Branches 18 Tags 80 MiB
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1930 Commits

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Author SHA1 Message Date
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
413327188e Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-10-11 14:06:57 +02:00
Anthony Scemama
bce700526d Better behavior when DSYGV Failed
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2023-10-11 10:24:55 +02:00
Anthony Scemama
999839b839 Fixed reversed order in print of extrapolation 2023-10-11 09:42:10 +02:00
eginer
d9b2298d9a improved casscf and added README.rst 2023-10-06 15:36:38 +02:00
eginer
1739ec4f4a added some mcscf fock printing 2023-10-06 14:50:17 +02:00
Anthony Scemama
106a2eafff Update qmckl
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2023-10-06 11:46:24 +02:00
eginer
2b62bfc999 working on casscf_cipsi 2023-10-06 11:28:20 +02:00
Anthony Scemama
b5f1116fca Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-05 15:05:07 +02:00
Anthony Scemama
aefd81dffe Updated EZFIO 2023-10-05 15:05:01 +02:00
eginer
dbd0f16307 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-10-03 20:04:58 +02:00
eginer
541d7f5ff9 added attachment orbitals 2023-10-03 20:04:34 +02:00
Anthony Scemama
8806aee2bd Update for qmckl-0.5.3
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2023-09-27 16:02:08 +02:00
Anthony Scemama
6ad2dd668f Less memory with QMCkl Jastrow 2023-09-27 11:21:47 +02:00
Anthony Scemama
145e18f394 Fixed openmp bug
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2023-09-26 18:39:13 +02:00
Anthony Scemama
cfd0c87505 Added script to import CHAMP Jastrow
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2023-09-26 13:59:03 +02:00
Anthony Scemama
a493e15110 Fix int64 overflow in qp_import_trexio
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2023-09-25 14:26:43 +02:00
Anthony Scemama
cc606ba8f8 Fix 5z_bfd basis 2023-09-25 14:17:00 +02:00
Anthony Scemama
a53f195791 fixed config files
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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
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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
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2023-09-20 15:16:10 +02:00
Anthony Scemama
c44d624ceb Added Jastrow parameters in EZFIO
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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
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2023-09-19 09:59:30 +02:00
Anthony Scemama
2b3bf4fc00 Installation of QMCkl
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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
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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
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2023-09-15 01:06:32 +02:00