|
|
79f6285472
|
Fixed nuclei.irp.f
|
2018-01-05 14:39:19 +00:00 |
|
|
|
b88a0eac78
|
Removed output variables
|
2018-01-05 14:38:32 +00:00 |
|
|
|
792288600d
|
Minor changes
|
2018-01-05 15:31:08 +01:00 |
|
|
|
d031148512
|
Fix MPI
|
2017-12-19 11:54:20 +01:00 |
|
|
|
17e0518410
|
Revert input coordinates
|
2017-12-19 11:49:48 +01:00 |
|
|
|
ac37a499d3
|
Removed debug print
|
2017-12-19 10:07:13 +01:00 |
|
|
|
28afcc8c59
|
Fixes #211
|
2017-12-19 09:59:46 +01:00 |
|
|
|
816e70a683
|
Added symmetry detection
|
2017-12-14 19:03:51 +01:00 |
|
|
|
2dea5ea1af
|
Indentation
|
2017-11-29 13:56:48 +01:00 |
|
|
|
c476aa1159
|
MPI with I/O
|
2017-11-28 14:20:17 +01:00 |
|
|
|
1a5a4d5ff2
|
Introduced MPI for EZFIO accesses
|
2017-11-28 01:05:28 +01:00 |
|
|
|
12295ce7c0
|
Removed aligns
|
2017-11-27 10:58:32 +01:00 |
|
TApplencourt
|
414aa32463
|
Add Read / Write for Nuclear Repulsion (usefull for PBC)
|
2017-05-08 16:27:29 +00:00 |
|
|
|
1d6593a288
|
pedantic changes
|
2017-04-12 19:29:21 +02:00 |
|
|
|
767906a051
|
Localized MOs
|
2017-03-20 12:11:54 +01:00 |
|
|
|
4b6d2f0d03
|
Added more elements to print_mo
|
2017-01-13 13:15:51 +01:00 |
|
Thomas Applencourt
|
9dc586364d
|
Remove file
|
2015-06-23 18:00:03 +02:00 |
|
|
|
5c957cf1f2
|
Merged eginer-master
|
2015-03-19 21:14:52 +01:00 |
|
Manu
|
0242bf9303
|
Molden interface
|
2015-01-07 16:52:58 +01:00 |
|
|
|
f79d6dd622
|
Optimized provides in if statements
|
2014-10-15 15:19:34 +02:00 |
|
|
|
b02cfe8dc3
|
CISD OK
|
2014-05-13 13:57:58 +02:00 |
|
|
|
585eb90a77
|
rst format in output directory
|
2014-04-11 01:53:15 +02:00 |
|
|
|
6c29d22aa2
|
Added Utils, Electrons, Ezfio, Nuclei, include, AOs.
|
2014-04-01 18:38:51 +02:00 |
|
