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Update EZFIO, and qp_import_trexio for UHF
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Added Jastrow parameters in EZFIO
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Changed how libraries are handled
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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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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 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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Raise error
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Improve extract_data
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2023-04-14 12:39:17 +02:00 |
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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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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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2023-02-06 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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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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script to automatically add the omp irpf90 flags
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script test, omp flag
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2021-11-19 22:39:59 +01:00 |
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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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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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Gilles Frison
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added opam_installer_no_usr_bin.sh
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2021-04-15 15:46:41 +02:00 |
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1da715d8f2
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Faster compilation
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2020-12-15 18:40:37 +01:00 |
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Removed etc/ninja
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2020-12-04 10:49:39 +01:00 |
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