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2,175 Commits 32 Branches 18 Tags 74 MiB
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2175 Commits

Author SHA1 Message Date
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
continuous-integration/drone/push Build is failing Details
2023-10-18 23:53:01 +02:00
Anthony Scemama 436e552cf8 Merge branch 'dev-stable' of github.com:quantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing Details
2023-10-18 09:09:49 +02:00
Anthony Scemama 7369b1488b Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-10-18 09:08:57 +02:00
Anthony Scemama a3db8bb242 Fix ezfio save 2023-10-18 09:08:37 +02:00
Anthony Scemama 50800f41c3 Fixing tests
continuous-integration/drone/push Build is failing Details
2023-10-18 00:13:10 +02:00
Anthony Scemama 16565bbda4 Fixing tests 2023-10-17 23:35:14 +02:00
Anthony Scemama d4d42f2851 Fixing tests
continuous-integration/drone/push Build is failing Details
2023-10-17 17:52:43 +02:00
Anthony Scemama b911b8d279 Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable 2023-10-17 00:28:59 +02:00
Anthony Scemama c7599febfb Fix bug in Jastrow 2023-10-17 00:28:47 +02:00
Anthony Scemama 14d5268d1b Fixing compilation 2023-10-16 16:37:08 +02:00
Anthony Scemama ad498b073e Added use_only_lr for long-range only integrals
continuous-integration/drone/push Build is failing Details
2023-10-16 16:29:28 +02:00
Anthony Scemama 8b34372baa Merged erf modules, and moved mu_erf into hamiltonian module 2023-10-16 16:18:58 +02:00
Anthony Scemama 676d5c3a73 Fixed missing variables in openmp block
continuous-integration/drone/push Build is failing Details
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
Anthony Scemama 4257185f12 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing Details
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
continuous-integration/drone/push Build is failing Details
2023-10-12 16:15:17 +02:00
eginer a64d02ab42 trying to work on natorb
continuous-integration/drone/push Build is failing Details
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
continuous-integration/drone/push Build is failing Details
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
continuous-integration/drone/push Build is failing Details
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
continuous-integration/drone/push Build is failing Details
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
continuous-integration/drone/push Build is failing Details
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
continuous-integration/drone/push Build is failing Details
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
continuous-integration/drone/push Build is failing Details
2023-09-26 18:39:13 +02:00
Anthony Scemama cfd0c87505 Added script to import CHAMP Jastrow
continuous-integration/drone/push Build is failing Details
2023-09-26 13:59:03 +02:00
Anthony Scemama a493e15110 Fix int64 overflow in qp_import_trexio
continuous-integration/drone/push Build is failing Details
2023-09-25 14:26:43 +02:00
Anthony Scemama 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
Anthony Scemama a53f195791 fixed config files
continuous-integration/drone/push Build is failing Details
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
continuous-integration/drone/push Build is failing Details
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
continuous-integration/drone/push Build is failing Details
2023-09-20 15:16:10 +02:00
Anthony Scemama c44d624ceb Added Jastrow parameters in EZFIO
continuous-integration/drone/push Build is failing Details
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