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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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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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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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bb80a3c2a2
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Minor fix in trexio import
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2023-08-25 09:37:05 +02:00 |
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f9fdd1effd
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python -> python3
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2023-08-21 14:54:41 +02:00 |
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caa11f20ea
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Fixed singles when no beta exc
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2023-06-10 11:56:07 +02:00 |
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4cc8dae420
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Improve 5idx
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2023-06-02 20:32:31 +02:00 |
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3306d26e0e
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Fix import_trexio
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2023-05-31 11:47:53 +02:00 |
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f0ad63966a
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Fixes for numerical orbitals in qp_import
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2023-05-30 22:08:40 +02:00 |
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6289508c1e
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Swapped indices in CCSD(T)
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2023-05-13 13:54:24 +02:00 |
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b8804f058a
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Moved qp_import_trexio.py
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2023-05-12 21:38:01 +02:00 |
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a2627e7925
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Introduced TREXIO in QP
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2023-05-12 16:04:45 +02:00 |
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46e3faed3c
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allow no basis set
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2023-05-10 15:05:18 +02:00 |
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52da1de877
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qp_extract_cipsi_data.py uses qp_json
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2023-05-10 12:54:02 +02:00 |
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f314c5abc2
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Added qp_json
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2023-05-10 11:14:57 +02:00 |
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64bfddbb00
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Renamed scripts/exc_energy_error.py scripts/qp_exc_energy.py
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2023-04-24 10:48:21 +02:00 |
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dd5291d90d
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Added exc_energy_error.py
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2023-04-24 01:01:31 +02:00 |
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a1debf8102
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-04-21 15:15:40 +02:00 |
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fc24491dbc
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Merge branch 'master' into dev-stable
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2023-04-21 13:09:34 +02:00 |
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6b4bf5b601
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Raise error
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2023-04-18 14:41:08 +02:00 |
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9c2fee6e1c
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Improve extract_data
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2023-04-14 12:39:17 +02:00 |
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86ad99a753
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Fix qp_extract_cipsi_data.py
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2023-04-13 19:41:04 +02:00 |
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d23227eb7e
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-04-13 19:36:45 +02:00 |
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4c0de615fb
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Fix qp_extract_cipsi_data.py
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2023-04-13 19:36:39 +02:00 |
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65598f02d3
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Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-03-28 14:36:34 +02:00 |
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eginer
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a38255cec9
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added Hn.py
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2023-03-28 12:43:15 +02:00 |
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eginer
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7aee93997a
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added Hn.py
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2023-03-23 13:08:09 +01:00 |
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c19f486670
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Added qp_extract_cipsi_data.py
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2023-03-21 17:31:53 +01:00 |
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d3bb04ec8d
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Removed IO READ messages
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2023-03-21 15:41:29 +01:00 |
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eginer
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29230b175d
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added script_fci_tc.sh
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2023-03-17 11:26:51 +01:00 |
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eginer
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edefcef1a3
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added the get_fci_conv.sh script
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2023-03-16 22:11:26 +01:00 |
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ce868eab0a
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Added possible LIB file
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2023-02-06 17:58:43 +01:00 |
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7a4a524574
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gitignore in include
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2023-02-06 17:57:07 +01:00 |
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2b82ad0d4f
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Fixing directories without NEED
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2023-02-06 11:46:04 +01:00 |
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19185c06f4
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Add cipsi_save.sh
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2022-04-11 23:55:17 +02:00 |
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dc42b639af
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Minor changes
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2022-01-28 20:50:10 +01:00 |
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4318b0a04b
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OpenMP nested merged
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2021-11-29 10:39:34 +01:00 |
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b16edd29e7
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fixed error
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2021-11-25 10:28:44 +01:00 |
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7fcd03b911
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comments
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2021-11-23 15:00:54 +01:00 |
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adc94fcb29
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script to automatically add the omp irpf90 flags
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2021-11-23 14:55:37 +01:00 |
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0a4aec9f5e
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script test, omp flag
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2021-11-19 22:39:59 +01:00 |
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ea92daeb45
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Fix pseudos NaN
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2021-07-06 15:02:47 +02:00 |
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bc567569d3
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Fixed
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2021-06-18 15:08:07 +02:00 |
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e3d423b32b
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Introduced ninja tidy
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2021-06-18 15:02:23 +02:00 |
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Emmanuel Giner
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96b9884017
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added some orbitals freezing in scf utils
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2021-05-10 01:31:34 +02:00 |
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d3699eed5a
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Fix for LIB
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2021-05-05 17:56:46 +02:00 |
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2546cdd317
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Add LIB files in plugins
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2021-05-05 17:02:16 +02:00 |
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