|
|
5261a572e7
|
More ZMQ threads
|
2017-04-07 18:58:08 +02:00 |
|
|
|
93f750d38f
|
Fixed density matrix
|
2017-04-07 18:01:57 +02:00 |
|
Thomas Applencourt
|
a2eff07f97
|
Fix #185 (Graphviz API / Python 2.6)
|
2017-04-05 12:07:23 -05:00 |
|
|
|
b9bda8dc27
|
Introduced 'cc-pvtz | 1,H:sto-3g | 3,O:6-31g'
|
2017-04-04 17:36:04 +02:00 |
|
|
|
ea86e8f62b
|
Introduced 'cc-pvtz | 1,H:sto-3g | 3,O:6-31g'
|
2017-04-04 17:35:29 +02:00 |
|
|
|
7c8506386f
|
Same spin OK
|
2017-04-02 16:42:32 +02:00 |
|
|
|
f5903b960c
|
Debug in davidson
|
2017-04-01 00:14:09 +02:00 |
|
|
|
d8b5cd06a6
|
Optimized get_spin_single_excitations
|
2017-03-30 15:26:29 +02:00 |
|
|
|
60164de0c0
|
Accelerated selection
|
2017-03-30 01:13:27 +02:00 |
|
loos
|
f7da26ff09
|
add DIIS algorithm for Roothaan-Hall SCF procedure
|
2017-03-29 22:21:46 +02:00 |
|
Emmanuel Giner
|
65a7de3182
|
minor modifs
mend
|
2017-03-27 15:29:19 +02:00 |
|
Emmanuel Giner
|
6e91ca9104
|
minor modifs
mend
|
2017-03-27 15:28:20 +02:00 |
|
Emmanuel Giner
|
e6505dfb98
|
Merge branch 'scemama-master'
|
2017-03-27 15:15:56 +02:00 |
|
Emmanuel Giner
|
c289a410f7
|
merged toto
|
2017-03-27 15:15:46 +02:00 |
|
|
|
b6ea2a8a45
|
Working on promela
|
2017-03-27 13:20:01 +02:00 |
|
|
|
650a1a1956
|
Integrals promela
|
2017-03-26 23:43:48 +02:00 |
|
|
|
f8da3159f0
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-03-25 11:57:12 +01:00 |
|
|
|
3d21999c7e
|
ZMQ checks
|
2017-03-25 11:57:06 +01:00 |
|
|
|
1ae57b97f8
|
Temporary fix for parallel davdison
|
2017-03-25 11:56:08 +01:00 |
|
Emmanuel Giner
|
7fb1132b86
|
strange things in MRPT
|
2017-03-24 22:49:59 +01:00 |
|
Emmanuel Giner
|
3c9c51ad12
|
merged
|
2017-03-24 22:32:52 +01:00 |
|
Emmanuel Giner
|
89ae9650aa
|
minor changes
|
2017-03-24 22:31:06 +01:00 |
|
|
|
2cd4a513dc
|
Accelerated Davidson MRCC
|
2017-03-23 15:41:27 +01:00 |
|
|
|
05c88a79ba
|
MRCC optimizations
|
2017-03-23 15:13:11 +01:00 |
|
|
|
78198688ef
|
Perturbative Triples
|
2017-03-23 14:48:21 +01:00 |
|
Emmanuel Giner
|
11172c8439
|
Minor changes
|
2017-03-20 17:27:23 +01:00 |
|
|
|
57c5892d47
|
Plumbing
|
2017-03-20 16:53:09 +01:00 |
|
Emmanuel Giner
|
2c6cbbc30b
|
Merge branch 'LCPQ-master'
|
2017-03-20 16:35:23 +01:00 |
|
Emmanuel Giner
|
f188250b24
|
merged files
|
2017-03-20 16:34:57 +01:00 |
|
Emmanuel Giner
|
5ec072ea2d
|
med
|
2017-03-20 16:21:41 +01:00 |
|
Emmanuel Giner
|
3b8239976a
|
minor modifs in FOBOCI
|
2017-03-20 16:21:00 +01:00 |
|
|
|
767906a051
|
Localized MOs
|
2017-03-20 12:11:54 +01:00 |
|
|
|
8703a06c4f
|
Fixed pseudos
|
2017-03-17 19:05:30 +01:00 |
|
|
|
99bcc9c04a
|
Removed OpenMP in pseudos
|
2017-03-17 18:45:52 +01:00 |
|
Emmanuel Giner
|
cf55bf8093
|
Merge branch 'master' of https://github.com/eginer/quantum_package
|
2017-03-17 16:23:03 +01:00 |
|
Emmanuel Giner
|
3426fdc10a
|
minor changes
|
2017-03-17 16:20:37 +01:00 |
|
Emmanuel Giner
|
d93d28360f
|
added track_orb.irp.f
|
2017-03-17 16:17:34 +01:00 |
|
|
|
010afbc4f6
|
Perturbative triples deactivated
|
2017-03-17 12:17:05 +01:00 |
|
Emmanuel Giner
|
65fb9bce6e
|
Merge branch 'master' of https://github.com/eginer/quantum_package
|
2017-03-17 11:50:43 +01:00 |
|
Emmanuel Giner
|
dd981ed4e9
|
Merge branch 'master' of https://github.com/eginer/quantum_package
|
2017-03-17 11:47:11 +01:00 |
|
Emmanuel Giner
|
e8e7985429
|
minor changes in plugins/FOBOCI/SC2_1h1p.irp.f
|
2017-03-17 11:46:43 +01:00 |
|
Emmanuel Giner
|
ffb8338487
|
added density.irp.f
|
2017-03-17 11:45:35 +01:00 |
|
Emmanuel Giner
|
c5cc7e4d47
|
New version of FOBOCI
|
2017-03-17 11:40:48 +01:00 |
|
Emmanuel Giner
|
8885297493
|
Added SCF_density
|
2017-03-16 21:21:45 +01:00 |
|
Emmanuel Giner
|
a72b890b92
|
debugging FOBOCI
|
2017-03-16 21:21:27 +01:00 |
|
|
|
b4d6779d8c
|
Super fast density matrix
|
2017-03-13 12:38:22 +01:00 |
|
|
|
7cb17e0a48
|
Super fast density matrix
|
2017-03-13 12:27:13 +01:00 |
|
|
|
abf9073a69
|
Fixed pt2 stoch print
|
2017-03-13 01:04:48 +01:00 |
|
|
|
fce537fea9
|
Introduced PT2stoch
|
2017-03-13 00:26:21 +01:00 |
|
|
|
7c8201a950
|
Added DDCI
|
2017-03-11 11:15:01 +01:00 |
|
