 Anthony Scemama
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6848470850
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Fix underflow in EZFIO
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2024-04-05 14:25:32 +02:00 |
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Anthony Scemama
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ad1fd55fe9
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Add mo_symmetry
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2024-02-23 13:08:02 +01:00 |
Abdallah Ammar
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30649c50af
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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
Conflicts:
scripts/qp_extract_cipsi_data.py
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2023-05-12 19:51:04 +02:00 |
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Anthony Scemama
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46e3faed3c
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allow no basis set
continuous-integration/drone/push Build was killed
Details
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2023-05-10 15:05:18 +02:00 |
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AbdAmmar
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868d5a162b
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jast 201 added
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2023-05-06 18:25:06 +02:00 |
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Anthony Scemama
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d3bb04ec8d
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Removed IO READ messages
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2023-03-21 15:41:29 +01:00 |
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Emmanuel Giner
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9fd26ca1c8
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added dav_dressed_ext_rout.irp.f
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2021-09-28 00:30:10 +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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Anthony Scemama
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7c100a1a2d
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Symmetry
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2020-11-11 15:51:19 +01:00 |
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Anthony Scemama
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6c930b70f5
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Added restoration of symmetry
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2020-11-11 01:12:52 +01:00 |
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Emmanuel Giner
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01b1ee3273
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fixed bug in laplacians
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2020-10-07 11:03:23 +02:00 |
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Emmanuel Giner
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ee267e27e9
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minor modifs
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2020-09-21 15:38:26 +02:00 |
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Emmanuel Giner
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e061ab18d9
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added some functions in on_top_from_ueg.irp.f
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2020-04-14 17:45:01 +02:00 |
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Anthony Scemama
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46d61b4117
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Added imaginary EZFIO arrays for one-e
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2019-12-02 18:18:30 +01:00 |
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Emmanuel Giner LCT
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b470cb6c1e
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state average works
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2019-10-25 17:31:09 +02:00 |
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Emmanuel Giner LCT
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4257399ca9
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Compatibility with EZFIO v1.6.0
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2019-10-24 21:41:54 +02:00 |
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Emmanuel Giner LCT
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502e787323
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added general svd for new mo
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2019-10-24 13:44:40 +02:00 |
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Emmanuel Giner
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99a3071489
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the casscf adapts
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2019-10-23 02:42:17 +02:00 |
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eginer
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b7992a11a9
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working ...
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2019-10-23 00:11:55 +02:00 |
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eginer
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713ef176a1
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natural orbitals of the super_ci works
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2019-10-22 20:00:19 +02:00 |
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Anthony Scemama
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f4e305c0a4
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Doc'
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2019-03-13 15:56:44 +01:00 |
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Anthony Scemama
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f4bff28cd1
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Warnings in documentation
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2019-01-29 17:09:08 +01:00 |
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Anthony Scemama
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24d9745056
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Initial commit
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2019-01-25 11:39:31 +01:00 |