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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-08 14:33:38 +01:00
Commit Graph

57 Commits

Author SHA1 Message Date
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
Emmanuel Giner
59aaf3806d the alpha/beta single work 2019-07-04 16:43:08 +02:00
Emmanuel Giner
919662ee0b beginning to rewrite two_rdm 2019-07-04 16:16:57 +02:00
Emmanuel Giner LCT
55286d7889 improvement in casscf with CISD, CISDTQ and so on 2019-07-04 00:40:02 +02:00
Emmanuel Giner LCT
c6e59030de all states 2rdm work 2019-07-02 08:55:51 +02:00
Emmanuel Giner LCT
7df2c2a20c trying to do stuffs in multi state rdms 2019-07-01 18:30:23 +02:00
Emmanuel Giner LCT
39da8cad5b renamed two-rdm for explicit separation between all states and state average 2019-07-01 17:49:31 +02:00
Emmanuel Giner LCT
18ef6ab116 adding all states routines properly 2019-07-01 17:33:11 +02:00
Emmanuel Giner
3c9728be99 comments 2019-06-29 17:34:20 +02:00
Emmanuel Giner
57eabff675 added documentation for the two-rdm 2019-06-29 17:29:32 +02:00
Emmanuel Giner
78fe995f55 getting there with active orbitals 2019-06-28 20:45:07 +02:00