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Fixed openmp bug
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Added script to import CHAMP Jastrow
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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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Added Jastrow parameters in EZFIO
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Minor fix in trexio import
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python -> python3
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Fixed singles when no beta exc
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Improve 5idx
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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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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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Raise error
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Improve extract_data
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Fix qp_extract_cipsi_data.py
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2022-01-28 20:50:10 +01:00 |
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OpenMP nested merged
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2021-11-29 10:39:34 +01:00 |
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comments
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2021-11-23 15:00:54 +01:00 |
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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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Introduced ninja tidy
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2021-06-18 15:02:23 +02:00 |
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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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Fix for LIB
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