Emmanuel Giner
|
f51aa26d2b
|
Bug seems fixed in casscf ... ?
|
2020-03-25 16:13:26 +01:00 |
|
Emmanuel Giner
|
8f7e7ff264
|
bug in CASSCF
|
2020-03-25 16:01:20 +01:00 |
|
Emmanuel Giner
|
9ee67b928b
|
Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
|
2020-03-24 12:02:07 +01:00 |
|
Emmanuel Giner
|
bd51efc011
|
added all_but_del_orb in a clean way
|
2020-03-24 12:01:21 +01:00 |
|
Emmanuel Giner
|
4a527dc6a9
|
added all_but_del_orb
|
2020-03-24 11:56:37 +01:00 |
|
|
|
b4d6ffeffa
|
en - ne
|
2020-03-24 09:32:16 +01:00 |
|
|
|
82e184c516
|
Rename e_n - n_e
|
2020-03-24 09:09:54 +01:00 |
|
|
|
5b22246674
|
fixed REPLACE file
|
2020-03-24 09:04:42 +01:00 |
|
Emmanuel Giner
|
50123076a0
|
cleaning and renamed a lot of stuffs in dft and density matrices
|
2020-03-23 01:19:30 +01:00 |
|
Emmanuel Giner
|
26474d9c46
|
cleaning in dft_utils_in_r
|
2020-03-22 21:59:21 +01:00 |
|
Emmanuel Giner
|
6d0bcd96ed
|
removed some useless cas_dft_one_e_dm
|
2020-03-22 20:46:13 +01:00 |
|
Emmanuel Giner
|
d9bb07a2f2
|
renamed two rdm in casscf
|
2020-03-22 18:18:18 +01:00 |
|
Emmanuel Giner
|
2e90197987
|
renamed and documented properly all providers for two rdms
|
2020-03-22 18:09:04 +01:00 |
|
Emmanuel Giner
|
7f88580052
|
renamed files of routines in 2rdm
|
2020-03-22 17:23:21 +01:00 |
|
Emmanuel Giner
|
570a710de5
|
renamed two rdm
|
2020-03-22 17:21:49 +01:00 |
|
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 |
|
|
|
95bf96feb9
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2020-03-18 16:43:44 +01:00 |
|
|
|
646e49a818
|
Slowly merging periodic in dev
|
2020-03-18 16:35:41 +01:00 |
|
|
|
44d73d232a
|
Merge branch 'dev' into to_merge
|
2020-03-18 16:29:48 +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 |
|
