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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00
Commit Graph

59 Commits

Author SHA1 Message Date
Yann Garniron
2b35d4b863 working debug version 2016-09-08 10:12:28 +02:00
0c30dc29d3 Corrected norm in MRCC 2016-07-13 01:10:36 +02:00
dd441417e8 Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master
Conflicts:
	config/ifort.cfg
	data/pseudo/tn_df
	plugins/MRCC_Utils/H_apply.irp.f
	src/Determinants/H_apply_zmq.template.f
	src/Determinants/davidson.irp.f
	src/Utils/LinearAlgebra.irp.f
2016-07-07 13:30:58 +02:00
Yann Garniron
ee257c3d6f merge with LCPQ 2016-07-06 16:15:47 +02:00
Yann Garniron
0e18a2790b parallel AtA*X 2016-06-20 10:52:54 +02:00
Yann Garniron
79cbe7b7f1 slow but working experimental lambda 2016-06-15 10:07:00 +02:00
Yann Garniron
acc8a8bb7e dirty - corrected mrcepa/mrcc final PT2 2016-06-02 12:47:35 +02:00
Yann GARNIRON
42dc213725 corrected mrcc for lage systems 2016-05-27 14:48:27 +02:00
Yann GARNIRON
39618c4300 corrected mrsc2 for large systems 2016-05-26 13:52:48 +02:00
Yann Garniron
33bd506328 working mrcc 2016-05-20 09:44:22 +02:00
67fd40626d Merge branch 'master' of https://github.com/scemama/quantum_package
Conflicts:
	config/ifort.cfg
	plugins/FOBOCI/H_apply_dressed_autonom.irp.f
2016-05-13 10:25:50 +02:00
Yann Garniron
eddc87531e zmq mrsc2 - bad granularity 2016-04-28 09:55:07 +02:00
Yann Garniron
4298ab6ab0 bug in lambda_mrcc 2016-04-07 11:13:14 +02:00
37f091845c Updated lambda MRCC 2016-03-29 14:13:02 +02:00
Emmanuel Giner
3223f9a14c Merge pull request #157 from lorenzotenti/master
print_mo works with new version of Molden, loc_cele fixed.
2016-03-15 01:23:00 +01:00
Lorenzo Tenti
045d116bd3 Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master
Conflicts:
	ocaml/qp_edit.ml
	plugins/loc_cele/loc.f
	plugins/loc_cele/loc_cele.irp.f
2016-03-14 17:49:10 +01:00
Lorenzo Tenti
34dce5e161 Now print_mo works with the new version of Molden, loc_cele fixed. 2016-03-14 17:32:20 +01:00
Emmanuel Giner
f030c4b6fe Merged with LCPQ 2016-03-14 16:12:25 +01:00
Emmanuel Giner
ac8e530372 FOBO-SCF executable works 2016-03-11 23:27:39 +01:00
20a857c446 Distributed PT2 2016-02-19 00:20:28 +01:00
Emmanuel Giner
27a121bc1b added print_hcc and OVB plugin 2016-02-17 10:52:57 +01:00
Emmanuel Giner
6bbc24c1ec Added the diagonalize_s2 option 2016-02-16 17:43:26 +01:00
1db2f21b5e Removed -mavx in config/gfortran 2016-01-05 01:46:07 +01:00
3aaa879d8a Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist
Conflicts:
	ocaml/qp_edit.ml
2016-01-05 01:38:35 +01:00
b72c8a03f6 Improved tests 2016-01-05 01:04:52 +01:00
Yann Garniron
9a515ed0b6 better microlist 2015-12-17 22:06:57 +01:00
Yann Garniron
786e2989d1 init microlist 2015-12-16 15:05:57 +01:00
13857ccebe Using normalized atomic basis functions now 2015-12-11 14:32:41 +01:00
9661db8cf8 Updated bitmasks when the number of MOs is < ao_num 2015-12-09 21:21:03 +01:00
e85a5927a1 Natural orbitals using SVD 2015-12-08 13:24:43 +01:00
a9b9b6961c removed -msse4_2 from gfortran config file 2015-11-20 09:05:12 +01:00
9b03a9d2c7 Merge branch 'i_H_psi' of https://github.com/garniron/quantum_package into garniron-i_H_psi
Conflicts:
	config/gfortran.cfg
2015-11-20 01:11:19 +01:00
8011692042 Corrected bug in pseudo 2015-11-20 01:04:38 +01:00
Yann Garniron
a3fd3ba617 simple untested minilist for all perturbations 2015-11-19 17:16:24 +01:00
f80b6d0b0f Replaced QP_ROOT by in configure 2015-11-19 15:56:46 +01:00
Yann Garniron
132c74e60b minilist simple pour epstein 2x2 2015-11-19 15:06:56 +01:00
Yann Garniron
1064e7470b no more connected_to_ref in mrcc_dress + cleaning 2015-10-29 11:40:11 +01:00
Yann Garniron
d1c1ae8cb4 connected_to_ref 2015-10-23 17:10:04 +02:00
Anthony Scemama
26f5d4fdd1 Update gfortran.cfg 2015-10-17 15:59:22 +02:00
fa8a983681 Removed -mavx 2015-10-17 15:50:17 +02:00
Yann Garniron
bbbc72341a minilist primitive/tri par alpha en cours 2015-10-16 13:06:19 +02:00
58ada7058f Sort gitignore to avoid stupid conflicts 2015-07-04 00:11:06 +02:00
0aff5aa468 Pseudo-Corrected NaN in pseudo-potentials 2015-07-03 15:42:12 +02:00
cc744730db Cleaned MRCC 2015-07-03 14:42:55 +02:00
3386f90af4 QP_ROOT substitution in configure 2015-07-01 19:40:39 +02:00
66e7409980 QP_ROOT substitution in configure 2015-07-01 19:29:08 +02:00
7dcc82c223 Merge branch 'master' of github.com:scemama/quantum_package 2015-06-30 10:46:53 +02:00
b3996d7b4d Minor changes 2015-06-30 10:46:50 +02:00
Manu
ee81a80368 Beginning the merge with qp old 2015-06-29 10:35:29 +02:00
9548cf14d4 Work on QMC=Chem interface 2015-06-21 23:08:18 +02:00