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8859303008
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Fixed qmcchem plugin
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2023-05-19 13:35:42 +02:00 |
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ad2b6b97c6
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Removed TREXIO plugin: introduced in QP.
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2023-05-16 15:43:23 +02:00 |
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6f04cc0eb0
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Allow no basis set
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2023-05-10 14:44:30 +02:00 |
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192f4c6913
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Fixed one-two electron
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2023-05-04 17:49:41 +02:00 |
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e71d81aaef
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Fixed dimensions in cholesky
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2023-05-04 16:37:00 +02:00 |
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5fd6574601
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Cholesky MOs in TREXIO
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2023-05-04 15:54:46 +02:00 |
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77600429a3
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Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2023-05-04 14:32:04 +02:00 |
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400ec36d26
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Added cholesky vectors in export
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2023-05-04 14:31:49 +02:00 |
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Anthony Scemama
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fcbb5122f2
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Merge branch 'master' into 'master'
# Conflicts:
# devel/dmc_dress/EZFIO.cfg
# devel/dmc_dress/dressing_vector.irp.f
# devel/qmcchem/save_for_qmcchem.irp.f
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2023-05-03 11:13:42 +00:00 |
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cfbae398c7
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TREXIO
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2023-04-24 01:42:04 +02:00 |
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ddc3f28a67
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Fixed set_ao_basis_ao_prim_num_max
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2023-04-03 15:53:19 +02:00 |
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533026d3cb
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Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2023-03-09 10:52:12 +01:00 |
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b72ea96670
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Added export_trexio routine
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2023-03-09 10:50:44 +01:00 |
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c52dcd8846
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Removed debug in trexio
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2022-12-31 12:48:26 +01:00 |
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54aaaad227
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Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama
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2022-12-07 10:17:19 +01:00 |
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2d20035e02
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Update read integrals
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2022-12-07 09:53:26 +01:00 |
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d8b80f4b55
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Fix trexio->QP converter
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2022-12-05 17:47:27 +01:00 |
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ec1a0e8af4
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Removed LIB
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2022-11-30 17:38:02 +01:00 |
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c379376737
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Commented MO energies
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2022-11-30 17:36:02 +01:00 |
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aa745a2b57
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Removed trexio_f.f90
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2022-11-30 17:34:32 +01:00 |
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AbdAmmar
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29803d77ae
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save_for_qmcchem ok
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2022-10-04 14:25:43 +02:00 |
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AbdAmmar
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7cf48160e6
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dressing multi states
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2022-09-07 14:55:34 +02:00 |
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Abdallah Ammar
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5905fc563c
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dmc SVD param
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2022-08-01 12:06:37 +02:00 |
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61da8b1880
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Fixed uninstall
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2022-07-01 11:22:46 +02:00 |
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beb5150885
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Update trexio_f.f90
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2022-06-28 10:07:04 +02:00 |
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cf60101851
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Update trexio files
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2022-06-17 19:04:09 +02:00 |
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e1da425522
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Added install/uninstall scripts
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2022-06-17 16:17:47 +02:00 |
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9e9caf4037
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Fix TREXIO
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2022-05-25 15:24:19 +02:00 |
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50d842bfa7
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Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2022-05-25 14:59:33 +02:00 |
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bb3b69e62b
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Minor changes
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2022-05-25 14:58:35 +02:00 |
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63f93db584
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Improve trexio module
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2022-05-05 13:26:51 +02:00 |
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9745795b3d
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Import WF from TREXIO
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2022-04-27 16:06:56 +02:00 |
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fcce80d899
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Export determinants in TREXIO
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2022-04-27 15:16:08 +02:00 |
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04f6220317
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Update trexio module
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2022-04-11 23:05:24 +02:00 |
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d8a7caf967
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Fixed #1
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2022-04-11 23:03:50 +02:00 |
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cf7e20ff0b
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Initial tests
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2022-03-11 15:49:43 +01:00 |
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c77ac2598f
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Dressing with HTC
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2022-02-04 12:07:03 +01:00 |
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44ef244fc0
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Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2022-01-10 13:19:25 +01:00 |
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a11bbf629d
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Fix pseudos
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2022-01-10 13:19:22 +01:00 |
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ae30d07000
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Fix bug with trexio hdf5
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2022-01-10 10:42:35 +01:00 |
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5761cc4e30
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Fixed pseudos in trexio
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2022-01-03 10:26:55 +01:00 |
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d9237ab271
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Fix ECP part
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2022-01-03 02:10:16 +01:00 |
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e789983821
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Import trexio
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2022-01-03 01:20:16 +01:00 |
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f87df2b4e9
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Import trexio
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2021-12-30 14:42:50 +01:00 |
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a3d0f2f921
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Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2021-12-17 19:28:48 +01:00 |
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ee3c6e080c
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Modernization
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2021-12-17 19:28:01 +01:00 |
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e485e512f7
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Update trexio plugin
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2021-12-10 18:42:49 +01:00 |
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dbc66c0c55
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Storing ERI
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2021-12-08 11:09:54 +01:00 |
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427f0569a6
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Update for TREXIOv2
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2021-12-07 19:30:23 +01:00 |
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8eef226634
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Det-CSF conversion
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2021-12-03 14:48:52 +01:00 |
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