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Fixed read/write in qp_edit
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2024-03-18 17:53:22 +01:00 |
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Implemented #322
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2024-03-16 15:21:40 +01:00 |
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Fixed qp_export_as_tgz
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2023-12-05 17:19:47 +01:00 |
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cas_ful -> cas_full
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2023-11-11 16:13:23 +01:00 |
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Merge branch 'macos' into dev-stable
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2023-10-23 15:30:35 +02:00 |
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Merged erf modules, and moved mu_erf into hamiltonian module
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2023-10-16 16:18:58 +02:00 |
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Fixed openmp bug
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2023-09-26 18:39:13 +02:00 |
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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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Fix int64 overflow in qp_import_trexio
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2023-09-25 14:26:43 +02:00 |
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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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Added Jastrow parameters in EZFIO
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2023-09-19 15:26:50 +02:00 |
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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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Minor fix in trexio import
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2023-08-25 09:37:05 +02:00 |
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python -> python3
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2023-08-21 14:54:41 +02:00 |
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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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Improve 5idx
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2023-06-02 20:32:31 +02:00 |
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Fix import_trexio
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2023-05-31 11:47:53 +02:00 |
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Fixes for numerical orbitals in qp_import
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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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Moved qp_import_trexio.py
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2023-05-12 21:38:01 +02:00 |
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Introduced TREXIO in QP
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2023-05-12 16:04:45 +02:00 |
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allow no basis set
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qp_extract_cipsi_data.py uses qp_json
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Added qp_json
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2023-05-10 11:14:57 +02:00 |
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Renamed scripts/exc_energy_error.py scripts/qp_exc_energy.py
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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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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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Merge branch 'master' into dev-stable
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2023-04-21 13:09:34 +02:00 |
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Fixed minor bugs
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3632cb9c70
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Fix -lzmq
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2023-04-18 14:52:03 +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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Fix create_executables_list.sh on Darwin
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2023-04-18 11:37:26 +02:00 |
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b51679b35e
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Fix zcat
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2023-04-18 11:23:20 +02:00 |
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Improve extract_data
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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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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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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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Merge branch 'dev-stable' into dev-stable-tc-scf
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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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2023-02-06 17:58:43 +01:00 |
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gitignore in include
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2023-02-06 17:57:07 +01:00 |
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Fixing directories without NEED
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2023-02-06 11:46:04 +01:00 |
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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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OpenMP nested merged
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