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61ba79ee59
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Added three-e contrbutions
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2019-11-04 23:51:47 +01:00 |
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72307bcec8
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[@tailcall] statements
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2019-09-10 18:39:14 +02:00 |
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f88409bfbd
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F12 almost OK
|
2019-05-27 17:35:28 +02:00 |
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a0b84249ec
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Accelerated direct FCI
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2019-04-05 10:34:47 +02:00 |
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1a9f1ac54b
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Accelerated FCI
|
2019-04-04 00:28:29 +02:00 |
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34033829e4
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Working on CI
|
2019-04-03 23:09:20 +02:00 |
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c2ead899d9
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Accelerated direct FCI
|
2019-04-03 22:27:41 +02:00 |
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5e399dac44
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Accelerated direct FCI
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2019-04-03 22:17:20 +02:00 |
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43ee562711
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Accelerated FCI
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2019-04-03 18:46:59 +02:00 |
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4de337619f
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FCI with direct davidson
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2019-04-03 18:09:13 +02:00 |
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f00a490b5e
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Split and join matrices
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2019-04-02 14:34:37 +02:00 |
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3c3b2f14ab
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Working on CI
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2019-04-02 11:54:04 +02:00 |
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97eacaba23
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Generalized bitstrings
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2019-03-26 01:20:17 +01:00 |
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b28212a959
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Added Bitstring
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2019-03-25 19:28:38 +01:00 |
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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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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
|
Introduced reference PT2 energy
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2019-03-22 18:16:41 +01:00 |
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e09a9011e4
|
F12-FCI maybe works
|
2019-03-22 00:34:00 +01:00 |
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0d935ea354
|
Not working yet
|
2019-03-21 21:48:21 +01:00 |
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a181c0ff7b
|
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
|
2019-03-21 00:44:10 +01:00 |
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0bae2bc9d1
|
Parallelized PT2
|
2019-03-20 23:10:53 +01:00 |
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4c5bade8fb
|
CAS+EN2 in the presence of auxiliary basis OK
|
2019-03-20 19:18:36 +01:00 |
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08e8b494ea
|
Accelerated Haa
|
2019-03-19 19:07:55 +01:00 |
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98d213a0ad
|
CAS+EN2 works for multiple determinants
|
2019-03-19 15:05:58 +01:00 |
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963441b434
|
CAS+EN OK for 1 det
|
2019-03-19 00:10:34 +01:00 |
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e7780804bf
|
CAS+EN OK
|
2019-03-18 23:38:01 +01:00 |
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|
bf3ffb652d
|
PT2 is not working yet
|
2019-03-18 19:17:15 +01:00 |
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2c8a303e40
|
Added MP2
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2019-03-18 12:41:32 +01:00 |
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0f2285b557
|
Improved arbitrary space
|
2019-03-04 23:27:08 +01:00 |
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ce49b45449
|
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
|
2019-03-02 19:46:03 +01:00 |
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58e1be95e5
|
Parallelized FCI and 4idx
|
2019-03-02 18:50:12 +01:00 |
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59a51737e7
|
Reduced memory in fci
|
2019-03-02 17:05:15 +01:00 |
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622650a280
|
Acceleration
|
2019-02-28 22:52:20 +01:00 |
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61a237c444
|
Fixed typo
|
2019-02-28 22:37:09 +01:00 |
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4e65d70a52
|
Improved parallel
|
2019-02-28 22:21:54 +01:00 |
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|
ac45b0b0cb
|
Cleaning
|
2019-02-28 19:37:54 +01:00 |
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|
|
bb677d4f3a
|
Accelerated CI
|
2019-02-28 19:03:01 +01:00 |
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|
|
e1aafcbd32
|
spin fci
|
2019-02-28 16:55:50 +01:00 |
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|
5afd6f8f82
|
Determinant stream
|
2019-02-28 14:25:57 +01:00 |
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355aa9f166
|
Using less memory
|
2019-02-28 12:50:42 +01:00 |
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|
a976bacfdf
|
Davidson with sparse matrix
|
2019-02-28 12:34:07 +01:00 |
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|
1bff2c9fcc
|
Davidson works
|
2019-02-27 14:56:59 +01:00 |
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|
|
b83b23913e
|
ROHF OK
|
2019-02-26 12:05:14 +01:00 |
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|
|
4452d445f5
|
Working on parallelism
|
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 |
|
