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e58c42ebdb
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Merge branch 'dev' of https://github.com/eginer/qp2 into dev
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2023-02-02 11:06:15 +01:00 |
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8a52b46b48
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Comments in Davidson
continuous-integration/drone/push Build is failing
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2023-02-01 13:58:05 +01:00 |
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eginer
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57a2ea1f67
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all functions seem to work for TC
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2023-01-30 18:21:00 +01:00 |
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a3dd019144
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Fixed problem of buffer size in MO transformation
continuous-integration/drone/push Build is failing
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2023-01-09 12:25:03 +01:00 |
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5911d134ef
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Cleaning
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2023-01-09 12:07:41 +01:00 |
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284abacfdf
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-12-02 12:07:52 +01:00 |
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bfc090ff16
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Merge dev
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2022-11-30 10:18:41 +01:00 |
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1a708bcb81
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Merge branch 'dev' into good-dev-tc
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2022-11-19 15:26:05 +01:00 |
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df6bde9282
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-11-01 17:03:48 +01:00 |
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67a9960637
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-07-06 18:09:19 +02:00 |
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Abdallah Ammar
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d919d6ce7d
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forked v
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2022-07-05 01:17:43 +02:00 |
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v1j4y
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92be856e50
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Frozen core is working.
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2022-06-17 22:05:54 +02:00 |
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v1j4y
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a6859c072b
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Working on frozen core for CFG-CI.
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2022-06-17 11:05:27 +02:00 |
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389db7b4cb
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Fixed max memory detection
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2022-06-10 12:11:08 +02:00 |
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a012a078cd
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Change 1.d-32 into 1.d-20 in pseudo
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2022-06-10 11:34:40 +02:00 |
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2f1a5e6618
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Fix transition from new to old 4idx transformation
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2022-05-27 19:00:06 +02:00 |
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727815751c
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DGEMM four-index transformation
continuous-integration/drone/push Build is failing
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2022-05-25 19:35:53 +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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Emmanuel Giner
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e7042e65c7
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added old version of no_vvvv which works
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2021-07-01 11:25:51 +02:00 |
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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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v1j4y
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13154e765b
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Working on fixing bugs. #143.
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2021-02-10 23:12:04 +01:00 |
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4654843146
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Added h_core_ri
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2021-02-09 12:16:20 +01:00 |
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1e3e94a33c
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Removed dependency of AO1 on AO2
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2021-02-09 12:02:14 +01:00 |
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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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51fda32648
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Merge pull request #107 from QuantumPackage/cleaning_dft
Cleaning dft
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2020-05-15 11:15:40 +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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Emmanuel Giner
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e864eb1cf3
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added the possibility to use no_vvvv integrals from EZFIO
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2020-05-11 16:04:16 +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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a744bc30d4
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Fast 4-idx transformation
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2019-07-05 23:54:08 +02:00 |
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0336738109
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Working on fast integrals
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2019-07-05 18:50:22 +02:00 |
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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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