Anthony Scemama
|
48a001a353
|
Bug
|
2012-01-26 09:37:21 +01:00 |
|
Anthony Scemama
|
57f3d60e52
|
Bug
|
2011-05-28 10:56:18 +02:00 |
|
Anthony Scemama
|
4c4564d050
|
Accelerations
|
2011-05-25 11:52:10 +02:00 |
|
Anthony Scemama
|
f37354d98c
|
Acceleration with a large number of dets
|
2011-05-25 09:47:00 +02:00 |
|
Anthony Scemama
|
2b22d66cef
|
Bug
|
2011-03-30 19:40:29 +02:00 |
|
Anthony Scemama
|
f6ad2c1a29
|
Bug
|
2011-03-23 16:25:48 +01:00 |
|
Anthony Scemama
|
d4607cc3f9
|
Checkpoint of density matrices
|
2011-03-23 15:49:40 +01:00 |
|
Anthony Scemama
|
fdaaa4cfe0
|
One-electron density matrix OK + Bug corrected for phase factors
|
2011-03-23 13:46:05 +01:00 |
|
Anthony Scemama
|
cd0cc7b1a5
|
Introduced second order density matrix
|
2011-02-14 12:04:15 +01:00 |
|
Anthony Scemama
|
15082646ca
|
Acceleration of multi-det
|
2011-02-11 09:11:15 +01:00 |
|
Anthony Scemama
|
8d290ed264
|
Reduce number of dets
|
2010-12-17 12:04:50 +01:00 |
|
Anthony Scemama
|
6dfe81c8bc
|
Acceleration
|
2010-12-17 12:03:50 +01:00 |
|
Anthony Scemama
|
a982d23987
|
Bug correction
|
2010-12-17 11:45:12 +01:00 |
|
Anthony Scemama
|
77ca64c612
|
Acceleration
|
2010-12-17 11:39:42 +01:00 |
|
Anthony Scemama
|
921e8429cd
|
Acceleration
|
2010-12-17 11:31:05 +01:00 |
|
Anthony Scemama
|
2df6bebcf8
|
Improvements
|
2010-12-03 16:06:01 +01:00 |
|
Anthony Scemama
|
dad4163808
|
Improved AO overlap
|
2010-10-27 18:16:57 +02:00 |
|
Anthony Scemama
|
42d8ba45ec
|
Improved EPLF function for large gammas
|
2010-10-27 17:11:38 +02:00 |
|
Anthony Scemama
|
b638782709
|
Improved interface for G09
|
2010-10-08 14:42:35 +02:00 |
|
Anthony Scemama
|
21bebc57b4
|
Cleaned configure script
|
2010-10-08 12:36:02 +02:00 |
|
Anthony Scemama
|
e9733253c3
|
Improved eplf function
|
2010-10-06 13:27:18 +02:00 |
|
Anthony Scemama
|
0e1c2f74a9
|
optimizations
|
2010-10-05 19:07:42 +02:00 |
|
Anthony Scemama
|
1ddc502c46
|
Typo in doc
|
2010-07-17 13:37:57 +02:00 |
|
Anthony Scemama
|
445316803d
|
Improved documentation
|
2010-07-16 17:50:42 +02:00 |
|
Anthony Scemama
|
4dc0e83a94
|
Bug in configure script
|
2010-07-16 14:59:17 +02:00 |
|
Anthony Scemama
|
c26efd97a4
|
Improved documentation
|
2010-07-13 19:45:35 +02:00 |
|
Anthony Scemama
|
b5172e33ae
|
corrected to_ezfio.exe
|
2010-06-30 10:12:00 +02:00 |
|
Anthony Scemama
|
35b8342b3e
|
Added aim executable
|
2010-06-30 00:03:01 +02:00 |
|
Anthony Scemama
|
55b17c0384
|
Removed q5cost from to_ezfio.exe
|
2010-06-29 14:03:39 +02:00 |
|
Anthony Scemama
|
ce393c8324
|
Improved eplf_edit
|
2010-06-29 13:47:45 +02:00 |
|
Anthony Scemama
|
7f41a82af0
|
eplf_edit
|
2010-06-28 11:50:03 +02:00 |
|
Anthony Scemama
|
94ac846d36
|
Display position of attractors
|
2010-06-25 09:58:53 +02:00 |
|
Anthony Scemama
|
3ef75ef8b8
|
Improved topological partition. Added eplf and density partition
|
2010-06-24 10:40:51 +02:00 |
|
Anthony Scemama
|
b5ed1429af
|
Topological partition almost works
|
2010-06-23 18:29:18 +02:00 |
|
Anthony Scemama
|
472865bb69
|
Started to work on grid partitioning
|
2010-06-23 15:57:49 +02:00 |
|
Anthony Scemama
|
f463cb672e
|
Configure script
|
2010-06-22 21:31:56 +02:00 |
|
Anthony Scemama
|
ba98fcf957
|
Improved input files. Work to do
|
2010-06-22 15:59:15 +02:00 |
|
Anthony Scemama
|
b92517db0b
|
Improved input
|
2010-06-22 12:53:29 +02:00 |
|
Anthony Scemama
|
919c59a86f
|
Added input wrapper
|
2010-06-22 12:35:25 +02:00 |
|
Anthony Scemama
|
5444388a05
|
Bug natural orbitals GAMESS
|
2010-06-11 13:17:33 +02:00 |
|
Anthony Scemama
|
70da3da1cc
|
Bug in density
|
2010-06-10 16:53:46 +02:00 |
|
Anthony Scemama
|
e2ba2c91ab
|
EPLF MCSCF tested => OK !
|
2010-06-09 15:10:14 +02:00 |
|
Anthony Scemama
|
e0ce68a4b4
|
Slater rules seem to be OK. testing...
|
2010-06-04 15:24:54 +02:00 |
|
Anthony Scemama
|
01ef6620cd
|
EPLF MC OK
|
2010-05-28 22:08:08 +02:00 |
|
Anthony Scemama
|
0d69dec304
|
Multideterminant corrected. Bug in MPI?
|
2010-05-28 18:23:27 +02:00 |
|
Anthony Scemama
|
f19db06333
|
Bug in interface
|
2010-05-27 18:11:19 +02:00 |
|
Anthony Scemama
|
218e33666a
|
Test
|
2010-05-05 13:08:36 +02:00 |
|
Anthony Scemama
|
8c0527d081
|
cleaner gamma. Need to update doc.
|
2010-04-29 18:03:04 +02:00 |
|
Anthony Scemama
|
a0eeaf84d3
|
Improved gamma parameter
|
2010-04-29 17:15:07 +02:00 |
|
Anthony Scemama
|
cc7163ebd3
|
Bug in density
|
2010-04-29 12:59:30 +02:00 |
|