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Add possibility to use spherical trexio files
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removed stupid dead link for PYSCF_EOMCC.py
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minor modifs
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modified scripts/get_fci_tc_conv.sh according to new printing
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updated get_fci_tc_conv.sh
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2024-05-06 17:47:48 +02:00 |
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Better error message
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2024-04-09 12:34:35 +02:00 |
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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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a29c67a738
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Implemented #322
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added the thresh_de_tc_angles keyword in minimize tc angles
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2024-03-08 17:27:18 +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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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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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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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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allow no basis set
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2023-05-10 15:05:18 +02:00 |
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qp_extract_cipsi_data.py uses 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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2023-04-24 10:48:21 +02:00 |
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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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Fixed minor bugs
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Fix -lzmq
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Raise error
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Fix create_executables_list.sh on Darwin
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b51679b35e
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Fix zcat
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Improve extract_data
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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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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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2023-03-21 17:31:53 +01:00 |
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