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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-15 00:55:17 +02:00
Commit Graph

2178 Commits

Author SHA1 Message Date
aa9ad710a9 add lib64 to library_path 2023-10-19 17:42:27 +02:00
Abdallah Ammar
f437a84adb Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-10-18 23:53:50 +02:00
Abdallah Ammar
1b7463b86b fixed sgn error in jast_deriv 2023-10-18 23:53:47 +02:00
AbdAmmar
6fba691382
Merge pull request #26 from QuantumPackage/dev-stable
Dev stable
2023-10-18 23:53:14 +02:00
AbdAmmar
edecd3487d
Merge branch 'dev-stable-tc-scf' into dev-stable
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2023-10-18 23:53:01 +02:00
436e552cf8 Merge branch 'dev-stable' of github.com:quantumPackage/qp2 into dev-stable
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2023-10-18 09:09:49 +02:00
7369b1488b Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-10-18 09:08:57 +02:00
a3db8bb242 Fix ezfio save 2023-10-18 09:08:37 +02:00
50800f41c3 Fixing tests
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2023-10-18 00:13:10 +02:00
16565bbda4 Fixing tests 2023-10-17 23:35:14 +02:00
d4d42f2851 Fixing tests
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2023-10-17 17:52:43 +02:00
b911b8d279 Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable 2023-10-17 00:28:59 +02:00
c7599febfb Fix bug in Jastrow 2023-10-17 00:28:47 +02:00
14d5268d1b Fixing compilation 2023-10-16 16:37:08 +02:00
ad498b073e Added use_only_lr for long-range only integrals
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2023-10-16 16:29:28 +02:00
8b34372baa Merged erf modules, and moved mu_erf into hamiltonian module 2023-10-16 16:18:58 +02:00
676d5c3a73 Fixed missing variables in openmp block
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2023-10-15 14:01:49 +02:00
AbdAmmar
fb98da5fb4
Merge pull request #25 from QuantumPackage/dev-stable
Dev stable
2023-10-15 09:42:50 +02:00
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
a4a799837b Fix natorb with numerical integrals of Jastrow 2023-10-13 15:10:51 +02:00
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8a02620908 minor modif
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2023-10-12 16:15:17 +02:00
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a64d02ab42 trying to work on natorb
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2023-10-11 15:45:51 +02:00
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413327188e Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-10-11 14:06:57 +02:00
bce700526d Better behavior when DSYGV Failed
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2023-10-11 10:24:55 +02:00
999839b839 Fixed reversed order in print of extrapolation 2023-10-11 09:42:10 +02:00
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d9b2298d9a improved casscf and added README.rst 2023-10-06 15:36:38 +02:00
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1739ec4f4a added some mcscf fock printing 2023-10-06 14:50:17 +02:00
106a2eafff Update qmckl
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2023-10-06 11:46:24 +02:00
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2b62bfc999 working on casscf_cipsi 2023-10-06 11:28:20 +02:00
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
aefd81dffe Updated EZFIO 2023-10-05 15:05:01 +02:00
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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
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541d7f5ff9 added attachment orbitals 2023-10-03 20:04:34 +02:00
8806aee2bd Update for qmckl-0.5.3
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2023-09-27 16:02:08 +02:00
6ad2dd668f Less memory with QMCkl Jastrow 2023-09-27 11:21:47 +02:00
145e18f394 Fixed openmp bug
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2023-09-26 18:39:13 +02:00
cfd0c87505 Added script to import CHAMP Jastrow
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2023-09-26 13:59:03 +02:00
a493e15110 Fix int64 overflow in qp_import_trexio
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2023-09-25 14:26:43 +02:00
cc606ba8f8 Fix 5z_bfd basis 2023-09-25 14:17:00 +02:00
Abdallah Ammar
03754f1d5f noL_0e in tc-scf 2023-09-23 11:26:25 +02:00
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
a53f195791 fixed config files
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2023-09-22 17:14:43 +02:00
4cbe630ec5 Add many call provide in TC 2023-09-22 16:26:58 +02:00
088735c69c Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-09-22 16:26:24 +02:00
2c6bdd9bb9 Update EZFIO, and qp_import_trexio for UHF 2023-09-22 16:25:56 +02:00
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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
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11660aa7ba updated dft_utils_func/on_top_from_ueg.irp.f 2023-09-21 15:24:51 +02:00
4f78610432 Fix locks in openmp
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2023-09-20 15:16:10 +02:00
c44d624ceb Added Jastrow parameters in EZFIO
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2023-09-19 15:26:50 +02:00