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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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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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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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bf3ffb652d
|
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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0f2285b557
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Improved arbitrary space
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2019-03-04 23:27:08 +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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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
|
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
|
spin fci
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2019-02-28 16:55:50 +01:00 |
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5afd6f8f82
|
Determinant stream
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2019-02-28 14:25:57 +01:00 |
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355aa9f166
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Using less memory
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2019-02-28 12:50:42 +01:00 |
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a976bacfdf
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Davidson with sparse matrix
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2019-02-28 12:34:07 +01:00 |
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1bff2c9fcc
|
Davidson works
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2019-02-27 14:56:59 +01:00 |
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b83b23913e
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ROHF OK
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2019-02-26 12:05:14 +01:00 |
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4452d445f5
|
Working on parallelism
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2019-02-25 14:37:20 +01:00 |
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ecf61058f9
|
S2 is programmed in CI
|
2019-02-22 19:19:11 +01:00 |
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f2794fa54e
|
FCI OK
|
2019-02-22 00:18:32 +01:00 |
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