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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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|
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286bcaba5a
|
Cleaned code
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2019-10-14 14:16:28 +02:00 |
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|
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dd98ac29fc
|
FCIF12 OK
|
2019-10-10 02:01:17 +02:00 |
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|
|
8b49ac8f77
|
Dressed integrals in F12
|
2019-10-03 16:58:15 +02:00 |
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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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4cfb4cd241
|
fixed davidson in f12
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2019-08-26 22:34:41 +02:00 |
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701ac05e23
|
Beryllium singlet/triplet ok
|
2019-08-17 11:48:13 +02:00 |
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|
|
8f9a28f340
|
Working n f12
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2019-08-05 13:24:41 +02:00 |
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5df7cecd9f
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Modified integrals
|
2019-05-29 16:43:44 +02:00 |
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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
|
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
|
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
|
2019-04-05 10:34:47 +02:00 |
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1a9f1ac54b
|
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
|
Accelerated direct FCI
|
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
|
Accelerated FCI
|
2019-04-03 18:46:59 +02:00 |
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|
4de337619f
|
FCI with direct davidson
|
2019-04-03 18:09:13 +02:00 |
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|
f00a490b5e
|
Split and join matrices
|
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
|
2019-03-29 19:01:51 +01:00 |
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|
|
0321b53ec3
|
F12CI with parallel dressing
|
2019-03-28 10:32:54 +01:00 |
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|
|
f77b7f07d5
|
Matrix product in batches
|
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 |
|
|
|
0e34cde735
|
Generalized F12
|
2019-03-26 10:38:50 +01:00 |
|
|
|
97eacaba23
|
Generalized bitstrings
|
2019-03-26 01:20:17 +01:00 |
|
|
|
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 |
|
|
|
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 |
|
|
|
0a6b8e30a4
|
Fixed f12 integrals
|
2019-03-23 14:54:59 +01:00 |
|
|
|
494b0a2e3c
|
Searching bug in CAS+EN2
|
2019-03-23 01:06:38 +01:00 |
|
|
|
2735688efe
|
Davidson F12CI OK
|
2019-03-22 23:42:35 +01:00 |
|
|
|
b40a9b8db8
|
Working n F12
|
2019-03-22 22:42:20 +01:00 |
|
|
|
29ddf41c0b
|
F12 almost working
|
2019-03-22 19:15:59 +01:00 |
|
|
|
dc50c99b43
|
Introduced reference PT2 energy
|
2019-03-22 18:16:41 +01:00 |
|
|
|
e09a9011e4
|
F12-FCI maybe works
|
2019-03-22 00:34:00 +01:00 |
|
|
|
0d935ea354
|
Not working yet
|
2019-03-21 21:48:21 +01:00 |
|
|
|
a181c0ff7b
|
F12 amplitudes programmed
|
2019-03-21 16:44:24 +01:00 |
|
|
|
8e7107cfba
|
Working on F12
|
2019-03-21 11:02:58 +01:00 |
|
|
|
3874dd1d95
|
Moved 4-idx into FourIndex.mli
|
2019-03-21 00:44:10 +01:00 |
|
|
|
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 |
|
