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db443e0a5a
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Put back ddot for AMD
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2025-01-21 18:20:43 +01:00 |
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1a5f0b3e38
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Accelerated cholesky integrals in pt2
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2025-01-21 18:01:58 +01:00 |
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a7bf04962b
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Fixed size of mo_integrals_cache
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2025-01-20 19:21:30 +01:00 |
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348f606791
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Provide mo...in_map -> all_mo_integrals
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2025-01-20 18:03:19 +01:00 |
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09f6d338e8
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provide all_mo_integrals
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2025-01-20 17:56:13 +01:00 |
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cc09f8c61a
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Minor changes in Cholesky
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2024-07-03 14:52:20 +02:00 |
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70317b2a15
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Put mo_integrals_cache_shift in EZFIO
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2024-06-13 14:54:32 +02:00 |
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acc0b97fba
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Inline past_d1 and past_d2
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2024-06-13 13:29:38 +02:00 |
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7ecc086cac
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Introduce hij_cache in PT2
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2024-06-12 14:59:26 +02:00 |
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90c3db3103
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Accelerated cache
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2024-06-11 14:38:50 +02:00 |
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82654efdf9
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Optimized get_integrals
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2024-06-11 13:06:32 +02:00 |
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a4516fb8f9
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Accelerated cache-map access
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2024-06-11 12:12:14 +02:00 |
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47b8070339
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Cache map in integer*4
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2024-06-11 11:53:11 +02:00 |
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10fb3a0636
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Introducing dgemm and dgemv to get integrals
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2024-06-10 18:23:45 +02:00 |
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bd534589e1
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Building mo cache from cholesky
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2024-06-10 17:36:14 +02:00 |
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7e1ed69eef
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Starting Cholesky transition
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2024-06-07 18:03:51 +02:00 |
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5b6ecfa564
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Improve thread-safety
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2023-04-17 17:03:16 +02:00 |
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Emmanuel Giner
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bb5becf120
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removed stupid assert
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2021-11-05 15:17:39 +01:00 |
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369090995b
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Reactivated banned excitations
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2021-06-20 00:00:09 +02:00 |
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b1806d517d
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Deactivated banned excitations
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2021-06-18 12:47:27 +02:00 |
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7fa1637b91
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Changed banned
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2021-01-24 23:09:37 +01:00 |
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0c3c5fd926
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Davidson optimization
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2021-01-21 10:52:33 +01:00 |
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da5768f5fe
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Fixed tests
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2020-11-11 19:13:04 +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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4ccb17a5dd
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Cleaned mo_get for multiple integrals
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2020-05-28 11:57:12 +02:00 |
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35f7b26ec5
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Fixed bug in get_d0
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2019-10-29 12:15:20 +01:00 |
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7237e885c3
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Removed debbuging code
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2019-10-29 01:26:34 +01:00 |
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b7fc1b94a6
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Fixed bug in singles
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2019-10-29 01:22:42 +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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