|
|
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 |
|
|
|
63130aa627
|
Fixed travis
|
2017-02-10 23:46:14 +01:00 |
|
|
|
fcf621e5e0
|
Removed comments
|
2016-12-13 09:41:41 +01:00 |
|
Anthony Scemama
|
2b1c8cd5d8
|
Merge pull request #46 from LCPQ/master
Merge LCPQ
|
2016-12-12 21:24:51 +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 |
|
|
|
cde801f276
|
Added missing file
|
2016-12-02 13:24:58 +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 |
|
|
|
f9fce87440
|
Removed radomization
|
2016-11-30 22:49:03 +01:00 |
|
|
|
eb8f1757ab
|
Accelerated MRSC2
|
2016-11-30 20:57:24 +01:00 |
|
|
|
e9b7135b83
|
Fixed: Bug in Davdison and Davidson_MRCC
|
2016-11-30 20:09:50 +01:00 |
|
|
|
222497d6ed
|
Fixed Travis
|
2016-11-30 18:53:13 +01:00 |
|
|
|
13c1b5d47c
|
Restored symmetrization
|
2016-11-30 11:32:40 +01:00 |
|
|
|
94d7aed238
|
Changed symmetrization of H_mrcc
|
2016-11-21 23:17:43 +01:00 |
|
|
|
c11dfed16b
|
Improved convergence of multi-state
|
2016-11-21 21:42:28 +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 |
|
|
|
fe11f2bace
|
Improved state following
|
2016-11-19 00:39:02 +01:00 |
|
|
|
9a06b970de
|
State following OK
|
2016-11-18 22:22:46 +01:00 |
|
|
|
1446bf9ace
|
Cleaned Davidson
|
2016-11-18 22:08:08 +01:00 |
|
|
|
8c93d3b1a8
|
State following seems to work
|
2016-11-18 21:31:55 +01:00 |
|
|
|
38c6fc7bb8
|
Implemented dressed S2 matrix
|
2016-11-18 19:17:34 +01:00 |
|
|
|
5e3201cea9
|
Removed spin contaminants of Davidson
|
2016-11-18 15:06:33 +01:00 |
|
|
|
278c961c0f
|
Converge MRCC to 1.e-6
|
2016-11-17 23:28:37 +01:00 |
|
Thomas Applencourt
|
1b5166cecc
|
Merge pull request #176 from scemama/master
CAS_SD_ZMQ
|
2016-11-16 18:15:01 -06:00 |
|
|
|
13f2c5d5a9
|
Removed state-following in MRCC
|
2016-11-16 20:37:13 +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 |
|
|
|
e8e35c8215
|
Corrected S2 bug in Davidson of MRCC
|
2016-11-04 18:03:32 +01:00 |
|
|
|
09ead73dc7
|
Improvde Davdison in MRCC
|
2016-11-04 00:57:37 +01:00 |
|
|
|
a592143744
|
Working on mrpt
|
2016-11-03 12:05:19 +01:00 |
|
|
|
33e5b93866
|
Corrected bug for excited stated MRCC
|
2016-11-03 00:29:49 +01:00 |
|
