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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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04caf1930c
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n_state
|
2019-02-28 16:08:28 +01:00 |
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7a44c8bf64
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Improved sparse vectors
|
2019-02-28 15:50:00 +01:00 |
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a976bacfdf
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Davidson with sparse matrix
|
2019-02-28 12:34:07 +01:00 |
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c5a16d0765
|
matrix vector product OK
|
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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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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ecf61058f9
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S2 is programmed in CI
|
2019-02-22 19:19:11 +01:00 |
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47691d0a0a
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Determinant space OK
|
2019-02-20 19:43:16 +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
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Double excitations
|
2019-02-18 19:45:41 +01:00 |
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13921fef0a
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Single/Double excitation operators
|
2019-02-18 12:41:54 +01:00 |
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e250864a19
|
Minor changes
|
2019-01-15 15:18:01 +01:00 |
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883e369b4e
|
Fixed 4-idx
|
2018-08-05 00:31:48 +02:00 |
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4f41af9e31
|
Four-idx transformation
|
2018-07-20 16:10:20 +02:00 |
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955f9d014b
|
Added tests for AOBasis
|
2018-07-05 00:39:44 +02:00 |
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871cb2b6d8
|
Accelerated SCF
|
2018-07-04 18:42:26 +02:00 |
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26bcd62db4
|
Added small_core function
|
2018-07-04 18:08:38 +02:00 |
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f94a5ac268
|
Nuclei for T2
|
2018-06-29 16:04:40 +02:00 |
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8ded68a447
|
Added stream in Four_idx
|
2018-06-28 14:43:24 +02:00 |
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e4a3e1da97
|
Fixed overflow in Boys function
|
2018-06-27 13:13:59 +02:00 |
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c1a53f40e8
|
Added MatrixOnBasis
|
2018-06-13 19:03:42 +02:00 |
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63f0b379de
|
Accelerated FourIdxStorage
|
2018-06-01 10:26:22 +02:00 |
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|
15390759f9
|
Accelerated RHF
|
2018-05-31 18:50:34 +02:00 |
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|
|
e81a48dc73
|
Huckel guess and DIIS OK
|
2018-05-31 17:48:54 +02:00 |
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|
3482e02695
|
Working on DIIS
|
2018-05-31 16:46:45 +02:00 |
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47864a9fb7
|
Update DIIS.mli
|
2018-05-31 10:56:01 +02:00 |
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|
|
6d783999af
|
Add DIIS.mli
|
2018-05-31 10:47:31 +02:00 |
|
|
|
07ee916a28
|
Printing of HF MOs
|
2018-05-30 20:16:18 +02:00 |
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|
|
eb54ee8ab5
|
Pretty print RHF
|
2018-05-30 18:07:05 +02:00 |
|
|
|
25b3c41c50
|
Documentation
|
2018-05-30 09:46:57 +02:00 |
|
|
|
45d0c546ad
|
Spherical works
|
2018-05-30 01:15:45 +02:00 |
|
|
|
57f8c0710c
|
Canonical orthogonalization OK in cart. TODO: spherical.
|
2018-05-28 19:58:40 +02:00 |
|
|
|
9599c91959
|
Working on SphericalToCartesian
|
2018-05-09 20:02:49 +02:00 |
|
|
|
17c9aef254
|
Opam package
|
2018-03-28 01:50:19 +02:00 |
|
|
|
f4f31db614
|
Changed integral storage to Float32
|
2018-03-27 19:32:37 +02:00 |
|
|
|
ab7abda328
|
Cleaning in ERI
|
2018-03-27 16:31:44 +02:00 |
|
|
|
0face5817e
|
More functional
|
2018-03-22 00:29:14 +01:00 |
|
|
|
5d73ec5144
|
ContractedAtomicShell
|
2018-03-20 14:11:31 +01:00 |
|
|
|
8aaf6da208
|
Documentation and printing
|
2018-03-16 00:23:47 +01:00 |
|
|
|
cc3ae9b8a3
|
Pretty printers
|
2018-03-15 15:25:49 +01:00 |
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|
|
99742b85ac
|
AngularMomentum has + and -
|
2018-03-14 21:58:55 +01:00 |
|
|
|
e54a5e034a
|
Hash table for zkey_array
|
2018-03-13 18:24:00 +01:00 |
|
|
|
e3d8582caa
|
documentation
|
2018-03-09 00:12:00 +01:00 |
|
|
|
7d0f8efffa
|
Checks on Zkey
|
2018-03-09 00:08:12 +01:00 |
|
