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2d651dd1cc
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diis options in parquet
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2025-04-02 14:40:00 +02:00 |
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2b99b154c5
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more options in parquet
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2025-04-01 18:18:35 +02:00 |
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Pierre-Francois Loos
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abf82a3453
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working on parquet
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2025-04-01 13:51:37 +02:00 |
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Pierre-Francois Loos
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ea26528afc
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diis on Phis
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2025-03-27 11:14:13 +01:00 |
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bf95acc34b
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include parquet method in UQuAcK
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2025-03-26 15:49:16 +01:00 |
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Pierre-Francois Loos
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e40af1b54e
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fix read of dipole integrals
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2025-03-25 14:54:23 +01:00 |
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36685fcc73
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starting work on G Parquet
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2025-03-22 17:20:56 +01:00 |
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14318a2178
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update on Parquet
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2025-03-17 14:56:56 +01:00 |
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10e8b9c885
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fix merge conflict
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2025-02-21 16:00:57 +01:00 |
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3207b3b583
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working on Parquet structure
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2025-02-21 15:59:50 +01:00 |
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Mauricio Rodriguez-Mayorga
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de42425683
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Allow restart in HFB
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2025-02-06 14:52:12 +01:00 |
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Mauricio Rodriguez-Mayorga
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2b8c9c8bd2
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Allow HF chem_pot init
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2025-02-04 16:58:22 +01:00 |
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Mauricio Rodriguez-Mayorga
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c05631e1ba
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Incl sigma to change sign HFB
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2025-02-04 14:34:31 +01:00 |
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Mauricio Rodriguez-Mayorga
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d0bdf0661e
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TODO FD occupancies and chem pot
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2025-01-29 23:03:54 +01:00 |
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Mauricio Rodriguez-Mayorga
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cf1ad337e5
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Starting HFB scf
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2025-01-27 15:24:43 +01:00 |
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Mauricio Rodriguez-Mayorga
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12044b800d
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Starting bogoliubov
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2025-01-25 23:15:59 +01:00 |
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Pierre-Francois Loos
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ad1888b021
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preparing BQuAcK for Mau
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2025-01-20 11:27:36 +01:00 |
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10aa54e30a
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rename ppLR -> ppRLR
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2024-12-19 09:40:52 +01:00 |
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Abdallah Ammar
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b7af468f11
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Working on s8 rep of 2e-integrals
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2024-12-07 02:20:05 +01:00 |
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AbdAmmar
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1235823334
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refact for GPU
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2024-11-29 03:07:18 +01:00 |
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Abdallah Ammar
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e43a56e042
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refact in GPU direct & fixed bug in read dipole integrals
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2024-11-28 16:10:05 +01:00 |
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Abdallah Ammar
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8bf9c44027
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workflow for testing
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2024-11-15 17:22:07 +01:00 |
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Abdallah Ammar
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e4f89c21f5
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Merge branch 'master' into work_env
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2024-11-04 22:14:26 +01:00 |
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Abdallah Ammar
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52894ba30e
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absolute PATH in Fortran I/O
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2024-10-31 15:42:22 +01:00 |
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Antoine Marie
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6c37311e38
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ppBSE GT
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2024-10-30 09:36:36 +01:00 |
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568507a183
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ok for now with SRG
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2024-09-11 22:13:45 +02:00 |
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9f98f7b856
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remove SRG-qsGW methods
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2024-09-11 17:58:36 +02:00 |
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Pierre-Francois Loos
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66dfcd6ae7
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move orthogonalization matrix
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2024-09-10 16:43:58 +02:00 |
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Pierre-Francois Loos
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2fd6158722
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small print again
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2024-09-04 16:17:44 +02:00 |
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Pierre-Francois Loos
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4d022994c9
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small print
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2024-09-04 16:16:29 +02:00 |
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6a829f0cad
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creating routines for pCCD
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2024-09-03 09:03:17 +02:00 |
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0f9846b4f2
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clean up format
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2024-09-01 21:42:10 +02:00 |
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Abdallah Ammar
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5925fb73bc
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RHF in nOrb representation has been tested
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2024-09-01 13:50:29 +02:00 |
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Abdallah Ammar
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de867f2b54
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introduce nBas_MOs in RHF
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2024-08-28 17:27:46 +02:00 |
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Abdallah Ammar
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567e77dd4a
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ERI dat -> binary
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2024-08-28 15:07:20 +02:00 |
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6e8f1bb81c
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linking ufG0T0pp properly
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2023-12-03 22:12:41 +01:00 |
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836e244d69
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working toward ufG0F02
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2023-12-03 21:07:30 +01:00 |
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Pierre-Francois Loos
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0bb137ed57
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crGRPA
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2023-11-14 13:50:53 +01:00 |
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3318daf241
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plenty of CC for GHF reference
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2023-11-13 22:15:00 +01:00 |
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38998f07fb
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working on test
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2023-11-11 16:16:57 +01:00 |
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a528f819b1
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introducing test in HF routines
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2023-11-11 10:21:00 +01:00 |
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ddb2ccfb54
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fix ROHF
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2023-11-09 23:23:00 +01:00 |
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77a54456e9
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fix dipole bug in qsGW
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2023-11-09 17:38:30 +01:00 |
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3b958f5610
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HF solution search
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2023-11-03 19:48:12 +01:00 |
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17ce993aa2
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RHF search
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2023-11-03 15:56:18 +01:00 |
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Pierre-Francois Loos
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a60aa8d8ee
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GMP3 and GG0F2
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2023-10-27 13:35:10 +02:00 |
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16f7366e36
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cleaning GHF code
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2023-10-26 19:27:30 +02:00 |
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e6e46c36a5
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GHF under progress
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2023-10-25 23:05:08 +02:00 |
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0b892dbe31
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restructuration QuAcK for restricted and unrestricted branches
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2023-10-25 21:38:20 +02:00 |
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Pierre-Francois Loos
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1084fcebea
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fix bug... maybe
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2023-10-24 17:03:41 +02:00 |
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