AbdAmmar
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b26f7e7fe6
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Fixed Conflict
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2023-09-15 11:37:11 +02:00 |
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4d9e28438c
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Improved I/O in CCSD
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2023-06-12 14:05:36 +02:00 |
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Abdallah Ammar
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82b2d8bd98
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avoid long name in cosgtos
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2023-06-02 20:48:23 +02:00 |
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6971bf186c
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Accelerated multiply_poly
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2023-06-01 21:42:02 +02:00 |
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77186e0560
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Cleaned cosgtos
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2023-06-01 11:11:29 +02:00 |
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Emmanuel Giner
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518001ebbd
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Merge branch 'dev-stable-tc-scf' into dev-stable
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2023-05-31 17:49:34 +02:00 |
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a8948d0916
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cholesky in big_array
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2023-05-17 16:55:29 +02:00 |
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46cbd80b95
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Accelerated Cholesky
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2023-05-17 10:44:32 +02:00 |
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5b427641a6
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Inlined multiply_poly
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2023-05-15 19:46:06 +02:00 |
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AbdAmmar
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22228b868f
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Merge branch 'QuantumPackage:dev-stable' into dev-stable
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2023-05-12 19:48:35 +02:00 |
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46e3faed3c
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allow no basis set
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2023-05-10 15:05:18 +02:00 |
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0330ac6ccc
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4idx transformation with cholesky
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2023-05-04 15:50:40 +02:00 |
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c80ebe27b8
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Introducing Cholesky-decomposed SCF
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2023-04-28 11:39:53 +02:00 |
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Abdallah Ammar
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3c161384cc
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cos x GTOs integ added
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2023-03-04 17:49:48 +01:00 |
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f947412a16
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Minor changes
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2023-02-08 16:41:35 +01:00 |
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Emmanuel Giner
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eaa0764f55
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added one_e_dm_ao
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2021-09-20 14:04:09 +02:00 |
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8102d43aff
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Removed internal reads in zmq
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2021-03-31 13:36:42 +02:00 |
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c413f07691
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Minor changes
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2020-12-15 23:46:19 +01:00 |
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e838868181
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Fixed Schwartz and added banned-excitations
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2020-09-25 15:14:56 +02:00 |
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329bcf805b
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Fixed schwartz screening when integrals are read
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2020-05-12 22:48:37 +02:00 |
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a62456b238
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Avoid to provide ao basis when reading integrals
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2020-05-12 21:57:05 +02:00 |
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08089a4dad
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Introduced screening.irp.f
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2020-05-12 18:48:51 +02:00 |
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15ab29206c
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Fixed type conversions
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2019-12-03 00:15:01 +01:00 |
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eb3a8a679c
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Working on periodic
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2019-12-02 19:25:35 +01:00 |
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Pierre Loos
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5e732b0f61
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modified stuffs
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2019-05-23 16:06:37 +02:00 |
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Emmanuel Giner LCT
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35cdb13bd4
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added some stuffs for getting the bielec integrals
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2019-05-20 08:54:39 +02:00 |
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Emmanuel Giner LCT
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a7c1a04840
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added get integral ao with two index only
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2019-05-16 12:18:43 +02:00 |
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9f7b159fe1
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Merge branch 'dev-lct' into dev-lcpq
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2019-05-15 16:17:26 +02:00 |
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1a9698301d
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Removed test in reverse
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2019-04-10 18:55:01 +02:00 |
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178a8f5760
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Commented index_reverse and acceleration
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2019-04-10 17:19:44 +02:00 |
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Emmanuel Giner
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1228effa85
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minor modifs
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2019-04-08 16:15:13 +02:00 |
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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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24d9745056
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Initial commit
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2019-01-25 11:39:31 +01:00 |
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