Emmanuel Giner
|
03c50ebd2f
|
merged with toto
|
2017-04-13 16:27:08 +02:00 |
|
|
2d9b3573b1
|
Inactives deactivated in MRCC
|
2017-04-13 00:47:44 +02:00 |
|
|
11aeaa91c7
|
Removed integer*2
|
2017-04-12 19:50:56 +02:00 |
|
Emmanuel Giner
|
c289a410f7
|
merged toto
|
2017-03-27 15:15:46 +02:00 |
|
Emmanuel Giner
|
11172c8439
|
Minor changes
|
2017-03-20 17:27:23 +01:00 |
|
Emmanuel Giner
|
f188250b24
|
merged files
|
2017-03-20 16:34:57 +01:00 |
|
|
eccf1ca93b
|
Fixed MRCC
|
2017-03-06 13:25:06 +01:00 |
|
|
61fd771687
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-03-06 13:20:07 +01:00 |
|
|
2edaf7acd2
|
Corrected print norm in mrcc
|
2017-03-06 13:20:02 +01:00 |
|
|
8459b325ee
|
Convergence mrcc
|
2017-03-06 13:18:53 +01:00 |
|
|
8a5a671e31
|
Reduced error in MRCC
|
2017-03-03 10:41:55 +01:00 |
|
|
6437b08cd4
|
Fixed MRCC
|
2017-02-27 20:30:56 +01:00 |
|
|
97a7a48a83
|
Fixed MRCC
|
2017-02-27 20:29:15 +01:00 |
|
|
1977e5b3c8
|
Fixed MRCC
|
2017-02-27 20:27:58 +01:00 |
|
|
8b1d083de9
|
Memory in Davidson
|
2017-02-27 12:31:41 +01:00 |
|
|
fcf621e5e0
|
Removed comments
|
2016-12-13 09:41:41 +01:00 |
|
|
2077a310db
|
Merge branch 'develop'
|
2016-12-12 12:24:02 +01:00 |
|
|
f2719e33f5
|
Fixed mrcc=2
|
2016-12-12 12:16:56 +01:00 |
|
|
b9255c1a51
|
Minor changes
|
2016-12-09 15:52:55 +01:00 |
|
|
ee29506352
|
Accelerated amplitudes
|
2016-12-08 22:57:31 +01:00 |
|
|
366b0b66c2
|
Updated travis script
|
2016-12-02 12:07:19 +01:00 |
|
|
07b48ef2f7
|
Updated install scripts
|
2016-12-02 12:04:38 +01:00 |
|
|
d45d53be71
|
Trying Multi-state
|
2016-12-01 16:28:56 +01:00 |
|
|
eb8f1757ab
|
Accelerated MRSC2
|
2016-11-30 20:57:24 +01:00 |
|
|
13c1b5d47c
|
Restored symmetrization
|
2016-11-30 11:32:40 +01:00 |
|
Emmanuel Giner
|
a946fc615b
|
Beginning to merge MRCC and MRPT
|
2016-11-29 16:48:24 +01:00 |
|
Emmanuel Giner
|
38ccfc0cf1
|
Trying do really fo sin free multiple excitations
|
2016-11-28 14:51:12 +01:00 |
|
Emmanuel Giner
|
8c6bb03a23
|
Fixed the perturbation with psi_ref instead of psi_det
|
2016-11-25 23:07:45 +01:00 |
|
|
94d7aed238
|
Changed symmetrization of H_mrcc
|
2016-11-21 23:17:43 +01:00 |
|
|
ae7e9361b9
|
Improved convergence of multi-state
|
2016-11-21 21:25:38 +01:00 |
|
|
f2fdcb379d
|
Single state diagonalization in MRCC
|
2016-11-20 22:55:10 +01:00 |
|
|
7f9d19346e
|
Fixed compilation
|
2016-11-20 22:46:10 +01:00 |
|
|
38c6fc7bb8
|
Implemented dressed S2 matrix
|
2016-11-18 19:17:34 +01:00 |
|
|
278c961c0f
|
Converge MRCC to 1.e-6
|
2016-11-17 23:28:37 +01:00 |
|
|
508670f693
|
Corrected bug in multi-state MRCC
|
2016-11-15 18:39:44 +01:00 |
|
|
b13e351f59
|
Fixed MRCC
|
2016-11-15 11:35:15 +01:00 |
|
|
ee658adeb7
|
State following in MRCC
|
2016-11-15 11:24:58 +01:00 |
|
|
c366c201eb
|
Corrected bug for multi-state MRCC
|
2016-11-15 10:32:57 +01:00 |
|
|
80d0a9420e
|
Corrected some bugs in MRCC
|
2016-11-14 23:57:23 +01:00 |
|
|
fe54cb2675
|
Introduced PT2 energy denomitator provider
|
2016-11-11 23:07:58 +01:00 |
|
|
57632c6d87
|
Added lambda_type=2
|
2016-11-10 13:37:39 +01:00 |
|
|
76a0d69d3b
|
Removed S2 in MRCC
|
2016-11-10 13:30:41 +01:00 |
|
|
12d3c31b48
|
Version with S2A in MRCC. Broken
|
2016-11-10 13:27:06 +01:00 |
|
|
5c56e066fc
|
MRCC eigenfunction of S2
|
2016-11-09 22:00:44 +01:00 |
|
|
2a2e099bca
|
Cleaned MRCC
|
2016-11-09 15:50:51 +01:00 |
|
|
2d1f40cae7
|
Better convergence of MRCC
|
2016-11-08 23:03:11 +01:00 |
|
|
33e5b93866
|
Corrected bug for excited stated MRCC
|
2016-11-03 00:29:49 +01:00 |
|
|
1185d70be7
|
Removed all ipc between Fortran and OCaml
|
2016-10-18 23:45:44 +02:00 |
|
|
2f1c7c5ce9
|
Small changes in MRCC
|
2016-10-18 23:07:03 +02:00 |
|
Yann Garniron
|
1f4cd4c318
|
optimized calculation of inactive amplitudes
|
2016-10-17 14:40:09 +02:00 |
|