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69faafb6f7
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FCIF12 OK for 2 electrons
|
2019-03-26 18:02:22 +01:00 |
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|
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0e34cde735
|
Generalized F12
|
2019-03-26 10:38:50 +01:00 |
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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
|
Added Bitstring
|
2019-03-25 19:28:38 +01:00 |
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99f5fe0aef
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F12 matrix built as a stream
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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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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
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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
|
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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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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7633f01746
|
Added conjugate-gradient
|
2019-03-21 16:32:41 +01:00 |
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|
|
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 |
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|
|
e226bd135e
|
Removed MPI busy waiting
|
2019-03-20 23:19:52 +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 |
|
|
|
08e8b494ea
|
Accelerated Haa
|
2019-03-19 19:07:55 +01:00 |
|
|
|
98d213a0ad
|
CAS+EN2 works for multiple determinants
|
2019-03-19 15:05:58 +01:00 |
|
|
|
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 |
|
|
|
f07dc33c73
|
PT2 is not working yet
|
2019-03-18 19:17:31 +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 |
|
|
|
bb0b52f4ea
|
F12 integrals
|
2019-03-13 22:02:08 +01:00 |
|
|
|
56839c3332
|
Added Zero_m_parameters
|
2019-03-12 14:07:59 +01:00 |
|
|
|
8bfee5f8cf
|
Cleaned TwoElectronRRVectorized.ml
|
2019-03-12 13:48:55 +01:00 |
|
|
|
db00f8e27f
|
Cleaning in TwoElectronRR.ml
|
2019-03-12 13:23:26 +01:00 |
|
|
|
236655808f
|
Merge branch 'master' of gitlab.com:scemama/QCaml
|
2019-03-08 17:48:13 +01:00 |
|
|
|
6d78d155f4
|
Added functor for Two-electron integrals
|
2019-03-08 17:47:58 +01:00 |
|
|
|
aec8128889
|
Better guess
|
2019-03-05 01:12:13 +01:00 |
|
|
|
c9c039c2fe
|
Improved Huckel guess
|
2019-03-05 00:55:08 +01:00 |
|
|
|
0f2285b557
|
Improved arbitrary space
|
2019-03-04 23:27:08 +01:00 |
|
|
|
b72a1e251e
|
Added Hartree-Fock guess with projection
|
2019-03-04 19:01:54 +01:00 |
|
|
|
53cdb6f528
|
Work in progress
|
2019-03-03 01:48:33 +01:00 |
|
|
|
ce49b45449
|
Reimplemented arbitrary space
|
2019-03-03 01:43:04 +01:00 |
|
|
|
cadfbb1eef
|
Warn when nested parallel regions are found
|
2019-03-02 19:46:03 +01:00 |
|
|
|
58e1be95e5
|
Parallelized FCI and 4idx
|
2019-03-02 18:50:12 +01:00 |
|
|
|
59a51737e7
|
Reduced memory in fci
|
2019-03-02 17:05:15 +01:00 |
|
|
|
5540db632c
|
Fixed Farm
|
2019-03-02 16:48:35 +01:00 |
|
|
|
6e68eef645
|
A lot of cleaning in HF
|
2019-03-01 21:56:46 +01:00 |
|
|
|
4b9e2016aa
|
Some cleaning
|
2019-03-01 11:50:48 +01:00 |
|
