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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-31 19:23:47 +01:00
Commit Graph

2387 Commits

Author SHA1 Message Date
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
95d650cb17
Merge pull request #86 from QuantumPackage/kgasperich-patch-1
Update occ_pattern.irp.f
2020-02-20 20:02:35 +01:00
Kevin Gasperich
38a92488f6
Update occ_pattern.irp.f 2020-02-20 12:49:34 -06:00
1e336c77c6 Fixed EZFIO installation 2020-02-20 19:41:30 +01:00
d7978912bd Added the tgz of EZFIO for simplicity 2020-02-20 19:33:42 +01:00
03d2781789
Merge pull request #84 from QuantumPackage/master
Bugfix
2020-02-17 12:41:27 -06:00
cf906395fb
Merge pull request #83 from QuantumPackage/bugfix
Bugfix
2020-02-17 07:10:29 -06:00
f820b4a16f
Merge branch 'master' into bugfix 2020-02-17 07:10:16 -06:00
25247efd25 Merge branch 'master' into bugfix 2020-02-17 11:14:34 +01:00