Emmanuel Giner
|
6b282c042c
|
all 2rdm clean and work with openmp
|
2020-03-22 17:15:39 +01:00 |
|
Emmanuel Giner
|
d96108f772
|
openmp for multi state 2rdm work
|
2020-03-20 22:20:12 +01:00 |
|
Emmanuel Giner
|
d7b2714521
|
alpha beta 2rdm work for openmp
|
2020-03-20 20:32:16 +01:00 |
|
Emmanuel Giner
|
27ab9ed2d7
|
alpha alpha 2rdm work for openmp
|
2020-03-20 20:22:48 +01:00 |
|
Emmanuel Giner
|
068c3fa027
|
beginning to put openmp in all_states 2rdm
|
2020-03-20 14:36:52 +01:00 |
|
Emmanuel Giner
|
d04774c435
|
still cleaning in two_body_rdm
|
2020-03-20 14:30:46 +01:00 |
|
Emmanuel Giner
|
244831673d
|
openmp version of state average dm work
|
2020-03-20 11:04:36 +01:00 |
|
Emmanuel Giner
|
cac0146fe9
|
orb range routines omp seem to work
|
2020-03-20 10:41:03 +01:00 |
|
Emmanuel Giner
|
c3f181c454
|
only active and full 2 rdms are ok
|
2020-03-19 15:57:49 +01:00 |
|
Emmanuel Giner
|
3e0ada9538
|
beginning the cleaning of two_body_rdm
|
2020-03-18 15:13:49 +01:00 |
|
|
|
be3aa1af71
|
Removed divide by zero for travis
|
2020-03-18 10:50:16 +01:00 |
|
|
|
79f47d024b
|
First python3 3 working installation
|
2020-03-17 18:02:29 +01:00 |
|
|
|
3d3c7fbc1a
|
Merge branch 'features_python3' of github.com:QuantumPackage/qp2 into features_python3
|
2020-03-17 16:16:10 +01:00 |
|
|
|
a4331ec6e4
|
Merge branch 'dev' into features_python3
|
2020-03-17 16:15:47 +01:00 |
|
|
|
1a1d73cd6c
|
Message for S2 eigenvalues
|
2020-03-17 16:14:55 +01:00 |
|
|
|
d9e2024554
|
Cleaning in CIPSI
|
2020-03-07 11:41:08 +01:00 |
|
|
|
77ca529072
|
Perturbation type
|
2020-03-06 18:12:04 +01:00 |
|
|
|
22e54cecd1
|
Fixed broken filter_integrals in h_apply
|
2020-03-06 15:47:33 +01:00 |
|
|
|
fa258a9bf0
|
Merge localhost:qp2 into dev
|
2020-03-06 13:57:08 +01:00 |
|
|
|
2d81db3911
|
More stable SCF
|
2020-03-06 13:55:37 +01:00 |
|
|
|
5951d4338a
|
More robust SCF
|
2020-03-06 13:36:46 +01:00 |
|
|
|
ac35c8dbbb
|
Added f77_zmq_free.h for gfortran
|
2020-03-05 14:19:43 +01:00 |
|
|
|
f79d5fbeb5
|
Flags for AMD
|
2020-03-05 09:36:52 +01:00 |
|
|
|
28578c0562
|
use zmq_f77_free.h
|
2020-03-05 08:51:39 +01:00 |
|
|
|
4741f2f544
|
Blanks at end of line
|
2020-02-27 10:16:27 +01:00 |
|
|
|
eac877dd44
|
Removed dead code
|
2020-02-26 23:30:38 +01:00 |
|
|
|
3cf55e2676
|
print_energy.irp.f
|
2020-02-26 15:58:14 +01:00 |
|
|
|
547fea1d58
|
Sorted and uniqued REPLACE file
|
2020-02-26 09:52:48 +01:00 |
|
|
|
e4734e9480
|
Removed old ZMQ-PT2 routines
|
2020-02-26 09:48:31 +01:00 |
|
|
|
6676c9fa7b
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2020-02-20 20:53:20 +01:00 |
|
|
|
5c404a21d9
|
Merge branch 'master' into dev
|
2020-02-20 20:51:32 +01:00 |
|
|
|
08f3ba0d54
|
Merge pull request #87 from QuantumPackage/features_ezfio_inside
EZFIO as a tar.gz inside QP
|
2020-02-20 20:07:57 +01:00 |
|
|
|
95d650cb17
|
Merge pull request #86 from QuantumPackage/kgasperich-patch-1
Update occ_pattern.irp.f
|
2020-02-20 20:02:35 +01:00 |
|
Kevin Gasperich
|
38a92488f6
|
Update occ_pattern.irp.f
|
2020-02-20 12:49:34 -06:00 |
|
|
|
1e336c77c6
|
Fixed EZFIO installation
|
2020-02-20 19:41:30 +01:00 |
|
|
|
d7978912bd
|
Added the tgz of EZFIO for simplicity
|
2020-02-20 19:33:42 +01:00 |
|
|
|
03d2781789
|
Merge pull request #84 from QuantumPackage/master
Bugfix
|
2020-02-17 12:41:27 -06:00 |
|
|
|
cf906395fb
|
Merge pull request #83 from QuantumPackage/bugfix
Bugfix
|
2020-02-17 07:10:29 -06:00 |
|
|
|
f820b4a16f
|
Merge branch 'master' into bugfix
|
2020-02-17 07:10:16 -06:00 |
|
|
|
25247efd25
|
Merge branch 'master' into bugfix
|
2020-02-17 11:14:34 +01:00 |
|
|
|
5ff385620c
|
Fixed install
|
2020-02-17 11:14:18 +01:00 |
|
|
|
0dd66d22de
|
Merge pull request #81 from QuantumPackage/master
Bugfix
|
2020-02-12 17:36:10 -06:00 |
|
|
|
2e1ed8ab79
|
Merge pull request #78 from QuantumPackage/master
Bugfix
|
2020-02-12 17:33:04 -06:00 |
|
|
|
a2794cbb33
|
Merge pull request #77 from QuantumPackage/bugfix
Python2 in resultsFile
|
2020-02-12 15:31:40 -06:00 |
|
|
|
978c0e5b3c
|
Fixed wrong path
|
2020-02-12 21:42:49 +01:00 |
|
|
|
56cd9239fd
|
Merge pull request #76 from QuantumPackage/features_emsl
Features emsl
|
2020-02-12 14:39:15 -06:00 |
|
|
|
ca295847cd
|
Merge branch 'master' into bugfix
|
2020-02-12 21:14:21 +01:00 |
|
|
|
6d10e4f0cc
|
Fix resultsFile Python2 download
|
2020-02-12 21:14:12 +01:00 |
|
|
|
4a58d5cc15
|
Updated configure
|
2020-02-12 21:12:19 +01:00 |
|
|
|
d923ba2752
|
Merge branch 'master' into features_emsl
|
2020-02-12 14:01:42 -06:00 |
|
