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999839b839
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Fixed reversed order in print of extrapolation
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2023-10-11 09:42:10 +02:00 |
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eginer
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d9b2298d9a
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improved casscf and added README.rst
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2023-10-06 15:36:38 +02:00 |
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eginer
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1739ec4f4a
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added some mcscf fock printing
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2023-10-06 14:50:17 +02:00 |
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106a2eafff
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Update qmckl
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2023-10-06 11:46:24 +02:00 |
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eginer
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2b62bfc999
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working on casscf_cipsi
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2023-10-06 11:28:20 +02:00 |
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b5f1116fca
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-05 15:05:07 +02:00 |
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aefd81dffe
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Updated EZFIO
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2023-10-05 15:05:01 +02:00 |
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eginer
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dbd0f16307
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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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eginer
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541d7f5ff9
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added attachment orbitals
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2023-10-03 20:04:34 +02:00 |
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8806aee2bd
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Update for qmckl-0.5.3
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2023-09-27 16:02:08 +02:00 |
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6ad2dd668f
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Less memory with QMCkl Jastrow
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2023-09-27 11:21:47 +02:00 |
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145e18f394
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Fixed openmp bug
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2023-09-26 18:39:13 +02:00 |
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cfd0c87505
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Added script to import CHAMP Jastrow
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2023-09-26 13:59:03 +02:00 |
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a493e15110
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Fix int64 overflow in qp_import_trexio
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2023-09-25 14:26:43 +02:00 |
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cc606ba8f8
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Fix 5z_bfd basis
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2023-09-25 14:17:00 +02:00 |
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Abdallah Ammar
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03754f1d5f
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noL_0e in tc-scf
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2023-09-23 11:26:25 +02:00 |
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Abdallah Ammar
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ede0bf7152
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minor modif
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2023-09-23 10:30:38 +02:00 |
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Abdallah Ammar
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e8dbceb4a8
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minor modif
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2023-09-23 10:24:51 +02:00 |
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a53f195791
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fixed config files
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2023-09-22 17:14:43 +02:00 |
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4cbe630ec5
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Add many call provide in TC
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2023-09-22 16:26:58 +02:00 |
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088735c69c
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-09-22 16:26:24 +02:00 |
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2c6bdd9bb9
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Update EZFIO, and qp_import_trexio for UHF
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2023-09-22 16:25:56 +02:00 |
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eginer
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ea952f3b25
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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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eginer
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11660aa7ba
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updated dft_utils_func/on_top_from_ueg.irp.f
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2023-09-21 15:24:51 +02:00 |
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4f78610432
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Fix locks in openmp
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2023-09-20 15:16:10 +02:00 |
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c44d624ceb
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Added Jastrow parameters in EZFIO
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2023-09-19 15:26:50 +02:00 |
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1e12eba42b
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Changed how libraries are handled
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2023-09-19 14:43:42 +02:00 |
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AbdAmmar
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a3e8b4732a
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Merge pull request #305 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
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2023-09-19 14:15:38 +02:00 |
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AbdAmmar
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8595d9cb28
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Merge pull request #24 from QuantumPackage/dev-stable
Fix multiple qmckl or trexio installations
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2023-09-19 13:55:58 +02:00 |
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c47a09f9c9
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Fix multiple qmckl or trexio installations
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2023-09-19 13:34:41 +02:00 |
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Abdallah Ammar
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d251ddfa65
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added LIN & NEED for qmckl
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2023-09-19 11:35:52 +02:00 |
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AbdAmmar
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706686e379
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Merge pull request #23 from QuantumPackage/dev-stable
Fix fortran mod file
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2023-09-19 11:33:57 +02:00 |
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1f14e707b4
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Fix fortran mod file
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2023-09-19 11:32:27 +02:00 |
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AbdAmmar
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6f56312ad0
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Merge pull request #22 from QuantumPackage/dev-stable
Dev stable
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2023-09-19 11:27:59 +02:00 |
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67906ed625
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Fixing GitHub Actions
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2023-09-19 09:59:30 +02:00 |
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2b3bf4fc00
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Installation of QMCkl
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2023-09-18 18:14:04 +02:00 |
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04113adbdc
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-09-18 17:58:44 +02:00 |
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AbdAmmar
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4a335102a1
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OPTIM E_3e for TCSCF
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2023-09-18 12:03:29 +02:00 |
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AbdAmmar
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dbaee4c859
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DGEMM for noL_1e
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2023-09-17 16:41:20 +02:00 |
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AbdAmmar
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06871d4041
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DGEMM for noL_2e
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2023-09-16 14:31:52 +02:00 |
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AbdAmmar
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babf1c0da4
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noL tested for Ne and O
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2023-09-16 00:28:18 +02:00 |
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eginer
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29b3292134
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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 |
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eginer
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6ed31002d2
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added NEED in cas tc bi
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2023-09-15 12:01:18 +02:00 |
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eginer
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c3164f3461
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erased Abdallahs commit
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2023-09-15 11:48:34 +02:00 |
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AbdAmmar
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9c60649457
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Merge pull request #21 from QuantumPackage/dev-stable
Dev stable
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2023-09-15 11:41:16 +02:00 |
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AbdAmmar
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d7ef74ee6a
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Merge branch 'dev-stable-tc-scf' into dev-stable
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2023-09-15 11:41:07 +02:00 |
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AbdAmmar
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b26f7e7fe6
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Fixed Conflict
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2023-09-15 11:37:11 +02:00 |
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AbdAmmar
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bb155c0dfd
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J_qmckl en & ee
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2023-09-15 11:30:10 +02:00 |
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eginer
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9b4082c235
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added OMP loops in H_tc_triple psi
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2023-09-15 01:06:32 +02:00 |
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eginer
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73fc6078ca
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fixed stupid bug in purely parallel spin triple excitation term
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2023-09-14 19:55:41 +02:00 |
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