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48939ed7cf
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Fixed open shells CAS
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2019-03-23 15:54:46 +01:00 |
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0a6b8e30a4
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Fixed f12 integrals
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2019-03-23 14:54:59 +01:00 |
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494b0a2e3c
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Searching bug in CAS+EN2
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2019-03-23 01:06:38 +01:00 |
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2735688efe
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Davidson F12CI OK
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2019-03-22 23:42:35 +01:00 |
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b40a9b8db8
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Working n F12
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2019-03-22 22:42:20 +01:00 |
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29ddf41c0b
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F12 almost working
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2019-03-22 19:15:59 +01:00 |
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dc50c99b43
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Introduced reference PT2 energy
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2019-03-22 18:16:41 +01:00 |
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e09a9011e4
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F12-FCI maybe works
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2019-03-22 00:34:00 +01:00 |
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0d935ea354
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Not working yet
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2019-03-21 21:48:21 +01:00 |
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a181c0ff7b
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F12 amplitudes programmed
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2019-03-21 16:44:24 +01:00 |
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7633f01746
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Added conjugate-gradient
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2019-03-21 16:32:41 +01:00 |
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8e7107cfba
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Working on F12
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2019-03-21 11:02:58 +01:00 |
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3874dd1d95
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Moved 4-idx into FourIndex.mli
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2019-03-21 00:44:10 +01:00 |
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e226bd135e
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Removed MPI busy waiting
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2019-03-20 23:19:52 +01:00 |
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0bae2bc9d1
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Parallelized PT2
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2019-03-20 23:10:53 +01:00 |
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4c5bade8fb
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CAS+EN2 in the presence of auxiliary basis OK
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2019-03-20 19:18:36 +01:00 |
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08e8b494ea
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Accelerated Haa
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2019-03-19 19:07:55 +01:00 |
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98d213a0ad
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CAS+EN2 works for multiple determinants
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2019-03-19 15:05:58 +01:00 |
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963441b434
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CAS+EN OK for 1 det
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2019-03-19 00:10:34 +01:00 |
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e7780804bf
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CAS+EN OK
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2019-03-18 23:38:01 +01:00 |
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f07dc33c73
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PT2 is not working yet
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2019-03-18 19:17:31 +01:00 |
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bf3ffb652d
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PT2 is not working yet
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2019-03-18 19:17:15 +01:00 |
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2c8a303e40
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Added MP2
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2019-03-18 12:41:32 +01:00 |
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bb0b52f4ea
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F12 integrals
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2019-03-13 22:02:08 +01:00 |
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56839c3332
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Added Zero_m_parameters
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2019-03-12 14:07:59 +01:00 |
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8bfee5f8cf
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Cleaned TwoElectronRRVectorized.ml
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2019-03-12 13:48:55 +01:00 |
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db00f8e27f
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Cleaning in TwoElectronRR.ml
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2019-03-12 13:23:26 +01:00 |
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236655808f
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2019-03-08 17:48:13 +01:00 |
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6d78d155f4
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Added functor for Two-electron integrals
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2019-03-08 17:47:58 +01:00 |
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aec8128889
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Better guess
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2019-03-05 01:12:13 +01:00 |
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c9c039c2fe
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Improved Huckel guess
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2019-03-05 00:55:08 +01:00 |
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0f2285b557
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Improved arbitrary space
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2019-03-04 23:27:08 +01:00 |
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b72a1e251e
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Added Hartree-Fock guess with projection
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2019-03-04 19:01:54 +01:00 |
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53cdb6f528
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Work in progress
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2019-03-03 01:48:33 +01:00 |
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ce49b45449
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Reimplemented arbitrary space
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2019-03-03 01:43:04 +01:00 |
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cadfbb1eef
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Warn when nested parallel regions are found
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2019-03-02 19:46:03 +01:00 |
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58e1be95e5
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Parallelized FCI and 4idx
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2019-03-02 18:50:12 +01:00 |
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59a51737e7
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Reduced memory in fci
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2019-03-02 17:05:15 +01:00 |
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5540db632c
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Fixed Farm
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2019-03-02 16:48:35 +01:00 |
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6e68eef645
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A lot of cleaning in HF
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2019-03-01 21:56:46 +01:00 |
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4b9e2016aa
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Some cleaning
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2019-03-01 11:50:48 +01:00 |
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bdb547c346
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Cleaned RHF
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2019-03-01 11:47:13 +01:00 |
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622650a280
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Acceleration
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2019-02-28 22:52:20 +01:00 |
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61a237c444
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Fixed typo
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2019-02-28 22:37:09 +01:00 |
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4e65d70a52
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Improved parallel
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2019-02-28 22:21:54 +01:00 |
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ac45b0b0cb
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Cleaning
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2019-02-28 19:37:54 +01:00 |
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bb677d4f3a
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Accelerated CI
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2019-02-28 19:03:01 +01:00 |
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e1aafcbd32
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spin fci
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2019-02-28 16:55:50 +01:00 |
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04caf1930c
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n_state
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2019-02-28 16:08:28 +01:00 |
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7a44c8bf64
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Improved sparse vectors
|
2019-02-28 15:50:00 +01:00 |
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