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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 |
|
|
|
f07dc33c73
|
PT2 is not working yet
|
2019-03-18 19:17:31 +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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|
|
bb0b52f4ea
|
F12 integrals
|
2019-03-13 22:02:08 +01:00 |
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|
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56839c3332
|
Added Zero_m_parameters
|
2019-03-12 14:07:59 +01:00 |
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|
|
8bfee5f8cf
|
Cleaned TwoElectronRRVectorized.ml
|
2019-03-12 13:48:55 +01:00 |
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|
|
db00f8e27f
|
Cleaning in TwoElectronRR.ml
|
2019-03-12 13:23:26 +01:00 |
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|
|
236655808f
|
Merge branch 'master' of gitlab.com:scemama/QCaml
|
2019-03-08 17:48:13 +01:00 |
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|
|
6d78d155f4
|
Added functor for Two-electron integrals
|
2019-03-08 17:47:58 +01:00 |
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|
|
aec8128889
|
Better guess
|
2019-03-05 01:12:13 +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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|
|
b72a1e251e
|
Added Hartree-Fock guess with projection
|
2019-03-04 19:01:54 +01:00 |
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|
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 |
|
|
|
bdb547c346
|
Cleaned RHF
|
2019-03-01 11:47:13 +01:00 |
|
|
|
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 |
|
|
|
04caf1930c
|
n_state
|
2019-02-28 16:08:28 +01:00 |
|
|
|
7a44c8bf64
|
Improved sparse vectors
|
2019-02-28 15:50:00 +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 |
|
|
|
c5a16d0765
|
matrix vector product OK
|
2019-02-28 12:08:28 +01:00 |
|
|
|
3de8e31a18
|
Sparse matrix products OK
|
2019-02-28 00:03:18 +01:00 |
|
|
|
2f28baf125
|
Sparse matrix product OK
|
2019-02-27 23:54:53 +01:00 |
|
|
|
9a46fe36a4
|
Sparse vectors
|
2019-02-27 21:28:56 +01:00 |
|
|
|
1bff2c9fcc
|
Davidson works
|
2019-02-27 14:56:59 +01:00 |
|
|
|
56e146f790
|
Open-shell FCI OK
|
2019-02-26 12:47:23 +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 |
|
|
|
61c380f31e
|
Added Command_line module
|
2019-02-25 14:36:59 +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 |
|
|
|
ccb4967993
|
Cleaned AO Basis
|
2019-02-20 18:24:44 +01:00 |
|
