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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 12:56:14 +01:00
Commit Graph

47 Commits

Author SHA1 Message Date
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
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
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
f15c6583ec -I . is important for gfortran 2015-06-17 10:49:43 +02:00
0f19d8514e gfortran options 2015-06-11 17:26:05 +02:00
022e117873 Corrected Doc and travis for building 2015-06-09 11:02:45 +02:00
Thomas Applencourt
7a0dd7a399 Solve bug in gfortran. Need to add -I . But now we have warning... 2015-06-03 11:32:10 +02:00
Thomas Applencourt
5812341787 Add ninja suport in gfortran config file 2015-06-03 10:51:32 +02:00
Thomas Applencourt
4f1335ee86 Add irpf90 flag to gfortran.cfg 2015-06-03 09:49:49 +02:00
Thomas Applencourt
86af9c84fe Modify ifort_exemle.cfg 2015-06-02 15:46:24 +02:00
Thomas Applencourt
5f0883c05c Fix cache_compile.py and ninja make all the binary 2015-05-28 12:03:14 +02:00
Thomas Applencourt
a48f089990 Better config_gfortran 2015-05-27 17:50:51 +02:00