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7fbab4236f
|
F12 seems ok
|
2019-03-25 15:20:01 +01:00 |
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075455fc9c
|
Fixed bug in F12 integrals
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2019-03-25 10:54:23 +01:00 |
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e21aea2b16
|
Merged
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2019-03-25 09:17:13 +01:00 |
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48939ed7cf
|
Fixed open shells CAS
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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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|
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b40a9b8db8
|
Working n F12
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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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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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8e7107cfba
|
Working on F12
|
2019-03-21 11:02:58 +01:00 |
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3874dd1d95
|
Moved 4-idx into FourIndex.mli
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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
|
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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|
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ce49b45449
|
Reimplemented arbitrary space
|
2019-03-03 01:43:04 +01:00 |
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cadfbb1eef
|
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 |
|
|
|
61a237c444
|
Fixed typo
|
2019-02-28 22:37:09 +01:00 |
|
|
|
4e65d70a52
|
Improved parallel
|
2019-02-28 22:21:54 +01:00 |
|
|
|
ac45b0b0cb
|
Cleaning
|
2019-02-28 19:37:54 +01:00 |
|
|
|
bb677d4f3a
|
Accelerated CI
|
2019-02-28 19:03:01 +01:00 |
|
|
|
e1aafcbd32
|
spin fci
|
2019-02-28 16:55:50 +01:00 |
|
|
|
5afd6f8f82
|
Determinant stream
|
2019-02-28 14:25:57 +01:00 |
|
|
|
355aa9f166
|
Using less memory
|
2019-02-28 12:50:42 +01:00 |
|
|
|
a976bacfdf
|
Davidson with sparse matrix
|
2019-02-28 12:34:07 +01:00 |
|
|
|
9a46fe36a4
|
Sparse vectors
|
2019-02-27 21:28:56 +01:00 |
|
|
|
1bff2c9fcc
|
Davidson works
|
2019-02-27 14:56:59 +01:00 |
|
|
|
b83b23913e
|
ROHF OK
|
2019-02-26 12:05:14 +01:00 |
|
|
|
4452d445f5
|
Working on parallelism
|
2019-02-25 14:37:20 +01:00 |
|
|
|
ecf61058f9
|
S2 is programmed in CI
|
2019-02-22 19:19:11 +01:00 |
|
|
|
f2794fa54e
|
FCI OK
|
2019-02-22 00:18:32 +01:00 |
|
|
|
47691d0a0a
|
Determinant space OK
|
2019-02-20 19:43:16 +01:00 |
|
|
|
e634e84e87
|
Spindet_space ok with frozen core
|
2019-02-20 18:28:03 +01:00 |
|
|
|
8454863e91
|
Cleaned simulation
|
2019-02-20 18:15:15 +01:00 |
|
|
|
b858e8a4b8
|
Added Anderson's algorithm
|
2019-02-19 17:36:07 +01:00 |
|
|
|
cc000f6bba
|
Double excitations
|
2019-02-18 19:45:41 +01:00 |
|
|
|
f94f54e4d9
|
Single excitations
|
2019-02-18 15:39:26 +01:00 |
|
|
|
13921fef0a
|
Single/Double excitation operators
|
2019-02-18 12:41:54 +01:00 |
|
|
|
add68968b6
|
Double excitation operators
|
2019-02-16 11:05:38 +01:00 |
|
|
|
1c5cca608f
|
Single excitation operator
|
2019-02-16 10:36:56 +01:00 |
|
|
|
e34208f00f
|
Documentation
|
2019-02-16 10:21:54 +01:00 |
|
|
|
6711bc6b99
|
Fixed tests in determinants
|
2019-02-16 10:09:42 +01:00 |
|
|
|
796c696a8a
|
Working on determinants
|
2019-02-15 23:37:52 +01:00 |
|
|
|
7dbbf1a352
|
Improved Spindeterminant
|
2019-02-15 23:11:37 +01:00 |
|
|
|
13005634fb
|
Creation/Annihilation operators
|
2019-02-15 16:25:47 +01:00 |
|
|
|
5b0f7b1ce5
|
Working on determinants
|
2019-02-15 13:48:48 +01:00 |
|
|
|
9ff27d2639
|
Added sign in determinants
|
2018-07-20 19:02:56 +02:00 |
|
