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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-13 14:34:30 +02:00
Commit Graph

74 Commits

Author SHA1 Message Date
eginer
c58bf2aa8f Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-02-15 18:05:50 +01:00
eginer
fbb946d8f4 removed the systematic save of MOs in casscf 2024-02-15 16:46:05 +01:00
1b9a75f488 Fixed pseudo-inverse (extrapolations) 2024-02-12 18:19:05 +01:00
eginer
419ed79c49 added transition two rdm
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2024-02-10 12:48:29 +01:00
d4d4393956 cas_ful -> cas_full
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2023-11-11 16:13:23 +01:00
eginer
d9b2298d9a improved casscf and added README.rst 2023-10-06 15:36:38 +02:00
7afc7e5fa4 OpenMP in MO optimization 2023-08-22 10:49:59 +02:00
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
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2023-05-05 12:25:37 +02:00
5b6ecfa564 Improve thread-safety
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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
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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