|
|
a5a34a02f1
|
Fixed get_ao_bielec_integral
|
2016-11-04 14:45:08 +01:00 |
|
|
|
a3e2292b8e
|
Merge with Dr. Giner
|
2016-11-02 21:46:12 +01:00 |
|
Emmanuel Giner
|
d13853691a
|
conflicts minimized for merge
|
2016-11-02 17:39:39 +01:00 |
|
Emmanuel Giner
|
124d918021
|
forgotten files
|
2016-11-02 16:01:01 +01:00 |
|
|
|
3946c710fe
|
Accelerated mono-excitations (mipi miip)
|
2016-10-28 22:37:05 +02:00 |
|
|
|
156a3f551b
|
Accelerated integral access
|
2016-10-28 22:06:25 +02:00 |
|
|
|
62e8d1a0ac
|
The qp_run queue now pops from the back
|
2016-10-18 13:38:45 +02:00 |
|
Emmanuel Giner
|
bd91472407
|
selected integrals is ok
|
2016-10-12 21:29:15 +02:00 |
|
|
|
7fcb4008de
|
Improved parallel davidson
|
2016-10-11 22:45:40 +02:00 |
|
Emmanuel Giner
|
82a29d5603
|
no vvv integrals is ok
|
2016-10-11 19:03:23 +02:00 |
|
|
|
6e897584e9
|
Bug in integrals
|
2016-10-10 17:08:53 +02:00 |
|
|
|
3050eedc1f
|
Comments
|
2016-10-10 16:38:06 +02:00 |
|
|
|
311df93d20
|
Corrected N_states N_states_diag i parallel davidson
|
2016-10-06 14:35:43 +02:00 |
|
|
|
8a87b924f9
|
Merge branch 'LCPQ-master'
Conflicts:
src/Integrals_Monoelec/pot_mo_ints.irp.f
|
2016-09-22 12:19:43 +02:00 |
|
|
|
dd60cda0ee
|
--amend
|
2016-09-22 12:15:20 +02:00 |
|
|
|
d171e34a38
|
Save Mono integrals to disk
|
2016-09-22 11:28:27 +02:00 |
|
|
|
21a9b30d2d
|
Added Zmatrix module
|
2016-09-08 22:40:58 +02:00 |
|
Yann Garniron
|
8da0509c5e
|
Massively parallel selection
|
2016-08-01 16:05:40 +02:00 |
|
|
|
e681b7c37d
|
task server with pub socket
|
2016-07-26 18:29:52 +02:00 |
|
|
|
c9d6f89aa8
|
Change in MRCC_utils
|
2016-07-18 16:22:42 +02:00 |
|
Emmanuel Giner
|
a0d5869054
|
Modifs of fobo-scf
|
2016-07-16 16:09:50 +02:00 |
|
|
|
0c30dc29d3
|
Corrected norm in MRCC
|
2016-07-13 01:10:36 +02:00 |
|
|
|
4b56ae9a3f
|
Merge branch 'LCPQ-master'
|
2016-07-06 11:30:47 +02:00 |
|
|
|
025911df0b
|
Optimized parallelism of AO ints
|
2016-06-23 12:16:09 +02:00 |
|
|
|
ff391db161
|
mmap seems OK
|
2016-06-16 12:47:08 +02:00 |
|
|
|
ac40124ac6
|
Move mmap.f90
|
2016-06-15 14:23:19 +02:00 |
|
|
|
39366f7ec1
|
mmap works for integrals
|
2016-06-14 13:59:05 +02:00 |
|
Anthony Scemama
|
1bb1575da2
|
Merge pull request #167 from scemama/master
OpenMP Bug corrected
|
2016-06-06 23:30:11 +02:00 |
|
|
|
61daec6ee6
|
Removed all libint stuff
|
2016-06-03 11:12:41 +02:00 |
|
|
|
67fd40626d
|
Merge branch 'master' of https://github.com/scemama/quantum_package
Conflicts:
config/ifort.cfg
plugins/FOBOCI/H_apply_dressed_autonom.irp.f
|
2016-05-13 10:25:50 +02:00 |
|
|
|
078ee95e12
|
Bug in ei_handler
|
2016-05-04 16:14:59 +02:00 |
|
|
|
d35d555eda
|
Davidson thresold
|
2016-05-02 10:31:57 +02:00 |
|
|
|
68247ee14a
|
Repaired qp_ao_ints
|
2016-04-19 20:34:43 +02:00 |
|
|
|
1013b6f7f7
|
Replaced PUSH/PULL by REQ/REP
|
2016-04-18 12:51:50 +02:00 |
|
|
|
0a226a83f1
|
Not working
|
2016-04-16 22:25:35 +02:00 |
|
|
|
7587b2bff9
|
Merge branch 'master' into develop
|
2016-03-30 01:21:48 +02:00 |
|
|
|
c504518542
|
MRCC acceleration
|
2016-03-29 23:18:26 +02:00 |
|
|
|
57709397d1
|
Cleaning
|
2016-03-28 23:45:25 +02:00 |
|
|
|
d6b970e8a7
|
Auto-generation of libint required files
|
2016-03-22 13:28:03 +01:00 |
|
Emmanuel Giner
|
f030c4b6fe
|
Merged with LCPQ
|
2016-03-14 16:12:25 +01:00 |
|
Emmanuel Giner
|
ac8e530372
|
FOBO-SCF executable works
|
2016-03-11 23:27:39 +01:00 |
|
TApplencourt
|
67be38f588
|
Add .cc
|
2016-03-07 17:32:33 +01:00 |
|
TApplencourt
|
9f298cf670
|
Working libint
|
2016-03-07 17:28:07 +01:00 |
|
TApplencourt
|
f20e735a18
|
Merging
|
2016-03-04 18:33:04 +01:00 |
|
TApplencourt
|
ca49adfa89
|
First try of libint
|
2016-03-04 18:29:59 +01:00 |
|
TApplencourt
|
6171d5c204
|
Transform +/- -> 10
|
2016-03-01 15:41:41 +01:00 |
|
|
|
d17af2fdc7
|
Added clean context termination to ZMQ
|
2016-02-22 20:17:48 +01:00 |
|
|
|
20a857c446
|
Distributed PT2
|
2016-02-19 00:20:28 +01:00 |
|
Emmanuel Giner
|
19e276fc0d
|
added the mulliken and hyperfine coupling constants analysis
|
2016-02-16 18:32:53 +01:00 |
|
|
|
97a966df04
|
Threshold in MO transformation
|
2016-01-02 22:04:24 +01:00 |
|
