9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-26 21:33:30 +01:00
Commit Graph

36 Commits

Author SHA1 Message Date
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
eginer
c90c49b56c beginning to do it directly in physicist 2019-06-28 15:55:32 +02:00
eginer
e9724fa8c7 beginning to work on general routine for 2rdm 2019-06-28 15:17:04 +02:00
4445ac6c60 Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf 2019-06-28 01:16:12 +02:00
d742bdd655 Cleaning 2019-06-28 00:06:51 +02:00
ae3a4929b6 Using fast 2RDM s 2019-06-27 23:59:21 +02:00
3e38912dcb indentation 2019-06-27 22:52:32 +02:00
Emmanuel Giner
9bb66d5b3a added the RDMS 2019-06-27 18:23:28 +02:00