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bf3ffb652d
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PT2 is not working yet
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2019-03-18 19:17:15 +01:00 |
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2c8a303e40
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Added MP2
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2019-03-18 12:41:32 +01:00 |
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bb0b52f4ea
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F12 integrals
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2019-03-13 22:02:08 +01:00 |
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56839c3332
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Added Zero_m_parameters
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2019-03-12 14:07:59 +01:00 |
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8bfee5f8cf
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Cleaned TwoElectronRRVectorized.ml
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2019-03-12 13:48:55 +01:00 |
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db00f8e27f
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Cleaning in TwoElectronRR.ml
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2019-03-12 13:23:26 +01:00 |
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236655808f
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2019-03-08 17:48:13 +01:00 |
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6d78d155f4
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Added functor for Two-electron integrals
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2019-03-08 17:47:58 +01:00 |
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aec8128889
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Better guess
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2019-03-05 01:12:13 +01:00 |
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c9c039c2fe
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Improved Huckel guess
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2019-03-05 00:55:08 +01:00 |
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0f2285b557
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Improved arbitrary space
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2019-03-04 23:27:08 +01:00 |
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b72a1e251e
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Added Hartree-Fock guess with projection
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2019-03-04 19:01:54 +01:00 |
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53cdb6f528
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Work in progress
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2019-03-03 01:48:33 +01:00 |
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ce49b45449
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Reimplemented arbitrary space
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2019-03-03 01:43:04 +01:00 |
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cadfbb1eef
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Warn when nested parallel regions are found
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2019-03-02 19:46:03 +01:00 |
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58e1be95e5
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Parallelized FCI and 4idx
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2019-03-02 18:50:12 +01:00 |
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59a51737e7
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Reduced memory in fci
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2019-03-02 17:05:15 +01:00 |
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5540db632c
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Fixed Farm
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2019-03-02 16:48:35 +01:00 |
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6e68eef645
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A lot of cleaning in HF
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2019-03-01 21:56:46 +01:00 |
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4b9e2016aa
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Some cleaning
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2019-03-01 11:50:48 +01:00 |
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bdb547c346
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Cleaned RHF
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2019-03-01 11:47:13 +01:00 |
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622650a280
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Acceleration
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2019-02-28 22:52:20 +01:00 |
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61a237c444
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Fixed typo
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2019-02-28 22:37:09 +01:00 |
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4e65d70a52
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Improved parallel
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2019-02-28 22:21:54 +01:00 |
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ac45b0b0cb
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Cleaning
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2019-02-28 19:37:54 +01:00 |
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bb677d4f3a
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Accelerated CI
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2019-02-28 19:03:01 +01:00 |
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e1aafcbd32
|
spin fci
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2019-02-28 16:55:50 +01:00 |
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04caf1930c
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n_state
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2019-02-28 16:08:28 +01:00 |
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7a44c8bf64
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Improved sparse vectors
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2019-02-28 15:50:00 +01:00 |
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5afd6f8f82
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Determinant stream
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2019-02-28 14:25:57 +01:00 |
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355aa9f166
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Using less memory
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2019-02-28 12:50:42 +01:00 |
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a976bacfdf
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Davidson with sparse matrix
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2019-02-28 12:34:07 +01:00 |
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c5a16d0765
|
matrix vector product OK
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2019-02-28 12:08:28 +01:00 |
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3de8e31a18
|
Sparse matrix products OK
|
2019-02-28 00:03:18 +01:00 |
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2f28baf125
|
Sparse matrix product OK
|
2019-02-27 23:54:53 +01:00 |
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9a46fe36a4
|
Sparse vectors
|
2019-02-27 21:28:56 +01:00 |
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1bff2c9fcc
|
Davidson works
|
2019-02-27 14:56:59 +01:00 |
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56e146f790
|
Open-shell FCI OK
|
2019-02-26 12:47:23 +01:00 |
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|
b83b23913e
|
ROHF OK
|
2019-02-26 12:05:14 +01:00 |
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4452d445f5
|
Working on parallelism
|
2019-02-25 14:37:20 +01:00 |
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61c380f31e
|
Added Command_line module
|
2019-02-25 14:36:59 +01:00 |
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ecf61058f9
|
S2 is programmed in CI
|
2019-02-22 19:19:11 +01:00 |
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f2794fa54e
|
FCI OK
|
2019-02-22 00:18:32 +01:00 |
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|
47691d0a0a
|
Determinant space OK
|
2019-02-20 19:43:16 +01:00 |
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|
e634e84e87
|
Spindet_space ok with frozen core
|
2019-02-20 18:28:03 +01:00 |
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ccb4967993
|
Cleaned AO Basis
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2019-02-20 18:24:44 +01:00 |
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8454863e91
|
Cleaned simulation
|
2019-02-20 18:15:15 +01:00 |
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b858e8a4b8
|
Added Anderson's algorithm
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2019-02-19 17:36:07 +01:00 |
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cc000f6bba
|
Double excitations
|
2019-02-18 19:45:41 +01:00 |
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f94f54e4d9
|
Single excitations
|
2019-02-18 15:39:26 +01:00 |
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