Emmanuel Giner
|
de209b3fa8
|
pouet
|
2017-02-03 11:51:22 +01:00 |
|
|
|
ca6672c250
|
Removed PUSH/PULL
|
2017-02-01 21:46:20 +01:00 |
|
|
|
848fda1836
|
Fixed n_core
|
2017-02-01 14:15:18 +01:00 |
|
|
|
f56246b456
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-02-01 11:29:38 +01:00 |
|
|
|
aac30f9b66
|
Removed PUSH/PULL
|
2017-02-01 11:29:17 +01:00 |
|
|
|
edc3cde211
|
Corrected bug in PT2
|
2017-01-31 21:52:31 +01:00 |
|
|
|
cdd59910ff
|
Corrected for use with new irpf90
|
2017-01-31 21:48:47 +01:00 |
|
|
|
097083db47
|
Repaired selection
|
2017-01-30 09:38:04 +01:00 |
|
Thomas Applencourt
|
885ae02458
|
Update sort.irp.f
|
2017-01-25 20:06:48 -06:00 |
|
Thomas Applencourt
|
933efb26f6
|
Update sort.irp.f
|
2017-01-25 19:58:10 -06:00 |
|
Thomas Applencourt
|
44ccc24e72
|
Restaure map_module.f90
|
2017-01-19 16:29:50 -06:00 |
|
Thomas Applencourt
|
6185049a20
|
Merge branch 'master' into master
|
2017-01-19 16:10:32 -06:00 |
|
Thomas Applencourt
|
6d37f3202d
|
Update map_module.f90
|
2017-01-19 16:06:54 -06:00 |
|
Thomas Applencourt
|
06413b9b59
|
Update pot_ao_pseudo_ints.irp.f
|
2017-01-19 16:05:15 -06:00 |
|
|
|
9ef173e058
|
Amazing new things
|
2017-01-18 16:06:23 +01:00 |
|
|
|
89154c665a
|
Merge branch 'garniron-master' into develop
|
2017-01-13 13:20:26 +01:00 |
|
|
|
4b6d2f0d03
|
Added more elements to print_mo
|
2017-01-13 13:15:51 +01:00 |
|
Yann Garniron
|
9e11ebdc72
|
Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
Conflicts:
plugins/Full_CI_ZMQ/selection_double.irp.f
src/Davidson/diagonalization_hs2.irp.f
|
2017-01-12 16:19:39 +01:00 |
|
|
|
3979677a82
|
MRSC2 no amplitudes
|
2017-01-11 15:04:00 +01:00 |
|
|
|
bbe9024304
|
Forgot file
|
2016-12-29 22:01:09 +01:00 |
|
|
|
82772b96c7
|
MRCC_selected
|
2016-12-29 22:00:41 +01:00 |
|
|
|
0653c435cd
|
Travis
|
2016-12-19 14:24:43 +01:00 |
|
|
|
f7943d74f7
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-12-19 13:27:54 +01:00 |
|
|
|
3e37fcd12b
|
Wf analyzis
|
2016-12-19 13:27:16 +01:00 |
|
|
|
bbc6065f25
|
Improved parallelism in davidson
|
2016-12-15 12:10:43 +01:00 |
|
|
|
c911db7f8e
|
Accelerated u0_h_u0
|
2016-12-13 12:40:12 +01:00 |
|
|
|
683189855a
|
De-symmetrized u0_H_u0
|
2016-12-13 12:29:48 +01:00 |
|
|
|
348032f200
|
Solved MRPT_Utils problem
|
2016-12-12 21:26:01 +01:00 |
|
Anthony Scemama
|
2b1c8cd5d8
|
Merge pull request #46 from LCPQ/master
Merge LCPQ
|
2016-12-12 21:24:51 +01:00 |
|
|
|
c07b0381b7
|
Acceleration of Davidson for Nint>1
|
2016-12-06 11:31:15 +01:00 |
|
|
|
cc66ed86db
|
Minor changes
|
2016-12-03 18:58:07 +01:00 |
|
|
|
07b48ef2f7
|
Updated install scripts
|
2016-12-02 12:04:38 +01:00 |
|
|
|
f9fce87440
|
Removed radomization
|
2016-11-30 22:49:03 +01:00 |
|
|
|
3adf8cdcb7
|
Accelerated MRSC2
|
2016-11-30 21:20:36 +01:00 |
|
|
|
eb8f1757ab
|
Accelerated MRSC2
|
2016-11-30 20:57:24 +01:00 |
|
|
|
e9b7135b83
|
Fixed: Bug in Davdison and Davidson_MRCC
|
2016-11-30 20:09:50 +01:00 |
|
|
|
bc1e564f17
|
Fixed Travis
|
2016-11-30 18:07:14 +01:00 |
|
|
|
3ac00cc410
|
Merge branch 'master' into develop
|
2016-11-30 17:05:08 +01:00 |
|
|
|
d00c312361
|
Moved MRPT_Utils
|
2016-11-30 17:02:28 +01:00 |
|
|
|
45183fdd8d
|
Fixed mrcc_selected
|
2016-11-29 17:54:10 +01:00 |
|
Emmanuel Giner
|
8c6bb03a23
|
Fixed the perturbation with psi_ref instead of psi_det
|
2016-11-25 23:07:45 +01:00 |
|
Emmanuel Giner
|
2ef6699aaa
|
minor change in loc_exchange_int
|
2016-11-25 19:32:12 +01:00 |
|
Emmanuel Giner
|
ed1c7eb6f4
|
minor modifs in printing
|
2016-11-25 19:23:09 +01:00 |
|
|
|
3aa10822b5
|
protect itermax
|
2016-11-23 22:27:10 +01:00 |
|
|
|
c2a7d25615
|
FCI stops exactly at the required number of determinants
|
2016-11-22 12:55:42 +01:00 |
|
|
|
c11dfed16b
|
Improved convergence of multi-state
|
2016-11-21 21:42:28 +01:00 |
|
|
|
ae7e9361b9
|
Improved convergence of multi-state
|
2016-11-21 21:25:38 +01:00 |
|
|
|
fe11f2bace
|
Improved state following
|
2016-11-19 00:39:02 +01:00 |
|
|
|
9a06b970de
|
State following OK
|
2016-11-18 22:22:46 +01:00 |
|
|
|
1446bf9ace
|
Cleaned Davidson
|
2016-11-18 22:08:08 +01:00 |
|
