|
|
dc50c99b43
|
Introduced reference PT2 energy
|
2019-03-22 18:16:41 +01:00 |
|
|
|
e09a9011e4
|
F12-FCI maybe works
|
2019-03-22 00:34:00 +01:00 |
|
|
|
0d935ea354
|
Not working yet
|
2019-03-21 21:48:21 +01:00 |
|
|
|
a181c0ff7b
|
F12 amplitudes programmed
|
2019-03-21 16:44:24 +01:00 |
|
|
|
7633f01746
|
Added conjugate-gradient
|
2019-03-21 16:32:41 +01:00 |
|
|
|
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 |
|
|
|
0bae2bc9d1
|
Parallelized PT2
|
2019-03-20 23:10:53 +01:00 |
|
|
|
98d213a0ad
|
CAS+EN2 works for multiple determinants
|
2019-03-19 15:05:58 +01:00 |
|
|
|
ce49b45449
|
Reimplemented arbitrary space
|
2019-03-03 01:43:04 +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 |
|
|
|
bdb547c346
|
Cleaned RHF
|
2019-03-01 11:47:13 +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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
47691d0a0a
|
Determinant space OK
|
2019-02-20 19:43:16 +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 |
|
|
|
13921fef0a
|
Single/Double excitation operators
|
2019-02-18 12:41:54 +01:00 |
|
|
|
e250864a19
|
Minor changes
|
2019-01-15 15:18:01 +01:00 |
|
|
|
883e369b4e
|
Fixed 4-idx
|
2018-08-05 00:31:48 +02:00 |
|
|
|
4f41af9e31
|
Four-idx transformation
|
2018-07-20 16:10:20 +02:00 |
|
|
|
955f9d014b
|
Added tests for AOBasis
|
2018-07-05 00:39:44 +02:00 |
|
|
|
871cb2b6d8
|
Accelerated SCF
|
2018-07-04 18:42:26 +02:00 |
|
|
|
26bcd62db4
|
Added small_core function
|
2018-07-04 18:08:38 +02:00 |
|
|
|
f94a5ac268
|
Nuclei for T2
|
2018-06-29 16:04:40 +02:00 |
|
|
|
8ded68a447
|
Added stream in Four_idx
|
2018-06-28 14:43:24 +02:00 |
|
|
|
e4a3e1da97
|
Fixed overflow in Boys function
|
2018-06-27 13:13:59 +02:00 |
|
|
|
c1a53f40e8
|
Added MatrixOnBasis
|
2018-06-13 19:03:42 +02:00 |
|
|
|
63f0b379de
|
Accelerated FourIdxStorage
|
2018-06-01 10:26:22 +02:00 |
|
|
|
15390759f9
|
Accelerated RHF
|
2018-05-31 18:50:34 +02:00 |
|
|
|
e81a48dc73
|
Huckel guess and DIIS OK
|
2018-05-31 17:48:54 +02:00 |
|
|
|
3482e02695
|
Working on DIIS
|
2018-05-31 16:46:45 +02:00 |
|
|
|
47864a9fb7
|
Update DIIS.mli
|
2018-05-31 10:56:01 +02:00 |
|
|
|
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 |
|
|
|
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 |
|
