|
|
a2627e7925
|
Introduced TREXIO in QP
|
2023-05-12 16:04:45 +02:00 |
|
|
|
b99254fbc5
|
Merge branch 'master' into dev-stable
|
2023-05-05 12:25:52 +02:00 |
|
|
|
c96e7c754e
|
mo_num -> n_core_inact_act_orb in RDMs
continuous-integration/drone/push Build was killed
|
2023-05-05 12:25:37 +02:00 |
|
|
|
5b6ecfa564
|
Improve thread-safety
continuous-integration/drone/push Build was killed
|
2023-04-17 17:03:16 +02:00 |
|
eginer
|
8515fcf93f
|
updated DOC for correct normalization of two-rdms
|
2023-02-27 17:48:42 +01:00 |
|
eginer
|
c95f1ee0ac
|
changed all two-rdm with the normalization convtion to N(N-1) and not N(N-1)/2
|
2023-02-27 17:42:44 +01:00 |
|
eginer
|
fd63ab1355
|
state_av_full_occ_2_rdm_aa_mo work
|
2023-02-27 17:33:43 +01:00 |
|
eginer
|
3ba5d3b540
|
factor two introduced in non active only non state average two-rdm, it works with example.irp.f
|
2023-02-27 15:45:09 +01:00 |
|
eginer
|
fe27080069
|
beginning to introduce a factor 2 in two-rdm
|
2023-02-27 15:27:39 +01:00 |
|
eginer
|
69f014bc9c
|
added nuclear repulsion in the diagonal TC matrix element bi_ortho
continuous-integration/drone/push Build is failing
|
2023-02-14 23:45:15 +01:00 |
|
|
|
5e7978304d
|
Documentation
|
2022-01-11 11:25:48 +01:00 |
|
Emmanuel Giner
|
8a7d6444ab
|
removed some stuffs to clean the CIPSI module
|
2021-10-18 08:56:25 +02:00 |
|
|
|
b636fbfee9
|
Merge pull request #164 from QuantumPackage/cleaning_dft
fixed 2 rdms
|
2021-06-11 16:31:05 +02:00 |
|
Emmanuel Giner
|
ca2b58b495
|
fixed two rdms
|
2021-06-03 14:57:45 +02:00 |
|
|
|
3ceea5e8b2
|
Comment in 2rdm
|
2021-05-20 18:19:44 +02:00 |
|
Emmanuel Giner
|
96b9884017
|
added some orbitals freezing in scf utils
|
2021-05-10 01:31:34 +02:00 |
|
|
|
7dd70991fe
|
fixed gfortran
|
2021-04-17 02:18:57 +02:00 |
|
|
|
83ae7ff581
|
Fixed 2RDM broken in 533413277d
|
2021-04-01 21:47:17 +02:00 |
|
|
|
533413277d
|
Simplified 2_RDM
|
2021-03-14 01:14:34 +01:00 |
|
|
|
801af11f1a
|
Factor 2 in RDM
|
2021-02-22 13:14:31 +01:00 |
|
|
|
2036cb8ed4
|
Add 2-RDM defined on all MOs
|
2021-02-22 12:12:30 +01:00 |
|
|
|
0ffc173b0b
|
Fixed 2rdm compilation
|
2021-01-25 10:21:25 +01:00 |
|
|
|
6553b53d1d
|
Restore Davidson task size
|
2021-01-24 11:30:49 +01:00 |
|
Emmanuel Giner
|
7874e4f037
|
removed useless arrays for two_rdm
|
2021-01-07 14:24:44 +01:00 |
|
Emmanuel Giner
|
970f846a4d
|
changed the read/write two_rdm
|
2021-01-07 14:20:11 +01:00 |
|
Emmanuel Giner
|
92ad3766eb
|
added two_body_dens_rout.irp.f
|
2020-04-27 11:31:24 +02:00 |
|
Emmanuel Giner LCT
|
ee85889a80
|
minor modifs
|
2020-04-21 15:08:10 +02:00 |
|
Emmanuel Giner
|
c4ded9dcfb
|
added basis correction and test
|
2020-04-06 15:06:16 +02:00 |
|
Emmanuel Giner LCT
|
6db77c320b
|
parallel sections for dft_utils_in_r
|
2020-04-05 13:58:17 +02:00 |
|
Emmanuel Giner
|
25102d79a3
|
fixed a bug in two_rdm, added the possibility to Write/Read the all_states active 2 rdm
|
2020-04-02 14:22:01 +02:00 |
|
Emmanuel Giner
|
2e90197987
|
renamed and documented properly all providers for two rdms
|
2020-03-22 18:09:04 +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 |
|
Emmanuel Giner
|
3e0ada9538
|
beginning the cleaning of two_body_rdm
|
2020-03-18 15:13:49 +01:00 |
|
|
|
ced612bd06
|
Shortened file names
|
2019-10-28 18:24:48 +01:00 |
|
Emmanuel Giner LCT
|
b470cb6c1e
|
state average works
|
2019-10-25 17:31:09 +02:00 |
|
Emmanuel Giner LCT
|
65a5b87a43
|
put the correct weight in the 2RDM
|
2019-10-25 01:30:30 +02:00 |
|
Emmanuel Giner
|
53eb7f5531
|
compiles
|
2019-07-05 15:48:31 +02:00 |
|
Emmanuel Giner
|
b1c7c121b2
|
working on pert rdms
|
2019-07-05 15:39:27 +02:00 |
|
Emmanuel Giner
|
62f82b03c0
|
OPENMP TWO-RDM
|
2019-07-05 10:31:02 +02:00 |
|
Emmanuel Giner
|
e3779e3c63
|
bug fixed in openmp 2 rdms
|
2019-07-04 18:04:43 +02:00 |
|
Emmanuel Giner
|
887afe97b4
|
two rdm seems to work with buffer, ready for openmp
|
2019-07-04 17:34:56 +02:00 |
|
