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e9a835d7b8
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Missing file
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2019-05-29 09:07:47 +02:00 |
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55b58268f8
|
F12 without singles
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2019-05-29 09:04:43 +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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5289d36b76
|
F12 correct
|
2019-05-09 10:49:53 +02:00 |
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d1efe67e5a
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Working on f12.
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2019-05-07 17:00:44 +02:00 |
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81edd8966d
|
Better error message
|
2019-04-05 18:05:56 +02:00 |
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a0b84249ec
|
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
|
Working on CI
|
2019-04-03 23:09:20 +02:00 |
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c2ead899d9
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Accelerated direct FCI
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2019-04-03 22:27:41 +02:00 |
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5e399dac44
|
Accelerated direct FCI
|
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
|
Working on CI
|
2019-04-02 11:54:04 +02:00 |
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1896d9c45f
|
Reduced RAM in F12
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2019-03-29 19:01:51 +01:00 |
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0321b53ec3
|
F12CI with parallel dressing
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2019-03-28 10:32:54 +01:00 |
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f77b7f07d5
|
Matrix product in batches
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2019-03-28 09:37:43 +01:00 |
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69faafb6f7
|
FCIF12 OK for 2 electrons
|
2019-03-26 18:02:22 +01:00 |
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0e34cde735
|
Generalized F12
|
2019-03-26 10:38:50 +01:00 |
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97eacaba23
|
Generalized bitstrings
|
2019-03-26 01:20:17 +01:00 |
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b28212a959
|
Added Bitstring
|
2019-03-25 19:28:38 +01:00 |
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99f5fe0aef
|
F12 matrix built as a stream
|
2019-03-25 16:50:36 +01:00 |
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e63bec19d1
|
Fixed expo_s and gamma
|
2019-03-25 15:47:44 +01:00 |
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|
|
7fbab4236f
|
F12 seems ok
|
2019-03-25 15:20:01 +01:00 |
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|
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075455fc9c
|
Fixed bug in F12 integrals
|
2019-03-25 10:54:23 +01:00 |
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e21aea2b16
|
Merged
|
2019-03-25 09:17:13 +01:00 |
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48939ed7cf
|
Fixed open shells CAS
|
2019-03-23 15:54:46 +01:00 |
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0a6b8e30a4
|
Fixed f12 integrals
|
2019-03-23 14:54:59 +01:00 |
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|
|
494b0a2e3c
|
Searching bug in CAS+EN2
|
2019-03-23 01:06:38 +01:00 |
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|
|
2735688efe
|
Davidson F12CI OK
|
2019-03-22 23:42:35 +01:00 |
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|
|
b40a9b8db8
|
Working n F12
|
2019-03-22 22:42:20 +01:00 |
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29ddf41c0b
|
F12 almost working
|
2019-03-22 19:15:59 +01:00 |
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|
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dc50c99b43
|
Introduced reference PT2 energy
|
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
|
2019-03-21 16:44:24 +01:00 |
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|
8e7107cfba
|
Working on F12
|
2019-03-21 11:02:58 +01:00 |
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|
|
3874dd1d95
|
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 |
|
|
|
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 |
|
|
|
e7780804bf
|
CAS+EN OK
|
2019-03-18 23:38:01 +01:00 |
|
|
|
bf3ffb652d
|
PT2 is not working yet
|
2019-03-18 19:17:15 +01:00 |
|
|
|
2c8a303e40
|
Added MP2
|
2019-03-18 12:41:32 +01:00 |
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|
|
c9c039c2fe
|
Improved Huckel guess
|
2019-03-05 00:55:08 +01:00 |
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|
|
0f2285b557
|
Improved arbitrary space
|
2019-03-04 23:27:08 +01:00 |
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|
|
53cdb6f528
|
Work in progress
|
2019-03-03 01:48:33 +01:00 |
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