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957fa694e2
|
Debugged Davidson for large Ndet
|
2017-04-16 03:24:03 +02:00 |
|
|
|
9d3d843bc7
|
Debugged Davidson for large Ndet
|
2017-04-16 01:28:35 +02:00 |
|
Emmanuel Giner
|
1bb2d5ebcd
|
Trying to handle two sets of integrals
|
2017-04-15 19:15:10 +02:00 |
|
|
|
fd6af192b2
|
Davidson OK
|
2017-04-15 01:07:38 +02:00 |
|
Emmanuel Giner
|
5da6b38206
|
Merge branch 'master' of https://github.com/eginer/quantum_package
|
2017-04-14 19:23:19 +02:00 |
|
Emmanuel Giner
|
54abf1ddc4
|
Beginning logn range integrals
|
2017-04-14 19:23:12 +02:00 |
|
Emmanuel Giner
|
63b59f7d30
|
med
|
2017-04-14 19:10:18 +02:00 |
|
Emmanuel Giner
|
04bb08be96
|
mend
|
2017-04-14 19:09:50 +02:00 |
|
Emmanuel Giner
|
59cb6c4402
|
added core integrals
|
2017-04-14 19:08:39 +02:00 |
|
|
|
bddd875af7
|
OpenMP davidson
|
2017-04-14 18:16:31 +02:00 |
|
|
|
7a09448f62
|
OpenMP davidson
|
2017-04-14 18:11:02 +02:00 |
|
Emmanuel Giner
|
1df5dced1e
|
KS LDA is okay
|
2017-04-14 17:33:35 +02:00 |
|
|
|
923eec3c25
|
OpenMP davidson
|
2017-04-14 16:49:08 +02:00 |
|
|
|
23685ab5d0
|
New Davidson OK
|
2017-04-14 15:41:35 +02:00 |
|
|
|
3a824d5d0a
|
New Davidson OK
|
2017-04-14 15:04:29 +02:00 |
|
Emmanuel Giner
|
5b8175e818
|
DFT begins to work with lda
|
2017-04-14 12:50:27 +02:00 |
|
|
|
2e65943c0b
|
Bug corrected in selection tasks
|
2017-04-14 12:04:21 +02:00 |
|
|
|
26c591c183
|
Fast davidson
|
2017-04-14 11:18:13 +02:00 |
|
|
|
77f38a94a2
|
working on davidson
|
2017-04-14 11:09:55 +02:00 |
|
Emmanuel Giner
|
226ca23af8
|
DFT integration works for non overlapping densities
|
2017-04-14 01:16:21 +02:00 |
|
|
|
6d30e194b8
|
working on davidson
|
2017-04-13 20:04:35 +02:00 |
|
Emmanuel Giner
|
b0a3c73b89
|
fixed the factor 2 in lebedev
|
2017-04-13 18:32:14 +02:00 |
|
Emmanuel Giner
|
72ed06bf19
|
Merge branch 'scemama-master'
|
2017-04-13 16:27:35 +02:00 |
|
Emmanuel Giner
|
03c50ebd2f
|
merged with toto
|
2017-04-13 16:27:08 +02:00 |
|
Emmanuel Giner
|
dab0f90731
|
beginning to debug dft
|
2017-04-13 14:55:10 +02:00 |
|
|
|
2d9b3573b1
|
Inactives deactivated in MRCC
|
2017-04-13 00:47:44 +02:00 |
|
|
|
e0183e998c
|
Fixed CASSD
|
2017-04-12 20:23:04 +02:00 |
|
|
|
11aeaa91c7
|
Removed integer*2
|
2017-04-12 19:50:56 +02:00 |
|
|
|
1d6593a288
|
pedantic changes
|
2017-04-12 19:29:21 +02:00 |
|
|
|
1f96871534
|
Fixed memory bugs
|
2017-04-12 18:44:20 +02:00 |
|
|
|
7af4c3705b
|
Fixed travis
|
2017-04-12 16:07:29 +02:00 |
|
|
|
6469a6547f
|
openmp
|
2017-04-12 15:39:16 +02:00 |
|
|
|
4103b1d3e1
|
Bug in pt2 stoch
|
2017-04-12 15:32:02 +02:00 |
|
|
|
ae7b7024de
|
Corrcted output in pt2_stoch
|
2017-04-12 15:11:47 +02:00 |
|
|
|
174144f357
|
pt2_stoch
|
2017-04-12 15:08:41 +02:00 |
|
|
|
d89cbacca5
|
Compiles with gfortran
|
2017-04-12 15:05:48 +02:00 |
|
|
|
06efe7ca16
|
Added -state option to qp_edit
|
2017-04-12 14:46:12 +02:00 |
|
|
|
51cff0d890
|
Truncate wave function with -ndet flag of qp_edit
|
2017-04-12 13:15:44 +02:00 |
|
|
|
4715857b07
|
Pseudo is read from resultsFile
|
2017-04-11 16:47:16 +02:00 |
|
|
|
a9f225ef89
|
Added delay in ZMQ
|
2017-04-10 16:43:17 +02:00 |
|
|
|
e00a631641
|
Delay in zmq
|
2017-04-10 16:25:45 +02:00 |
|
|
|
c22289ece5
|
Delay in zmq
|
2017-04-10 16:21:35 +02:00 |
|
|
|
386b83a2ae
|
Reduced nb of threads
|
2017-04-08 21:11:24 +02:00 |
|
|
|
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 |
|
