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

544 Commits

Author SHA1 Message Date
adbfd7c90e bit_kind 2015-10-17 16:19:50 +02:00
e28de8a15e Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master
Conflicts:
	ocaml/.gitignore
	plugins/CAS_SD/README.rst
	plugins/Full_CI/README.rst
	plugins/MRCC_Utils/README.rst
	plugins/Perturbation/README.rst
	src/Determinants/README.rst
	src/Ezfio_files/README.rst
2015-10-16 13:55:32 +02:00
Yann Garniron
bbbc72341a minilist primitive/tri par alpha en cours 2015-10-16 13:06:19 +02:00
dc3cfb9dbd English 2015-10-06 15:33:11 +02:00
8b8946f1e3 OpenMP reduction bug for large systems solved 2015-09-22 13:05:42 +02:00
6476d432be Added EZFIO.cfg for CISD 2015-09-22 09:47:07 +02:00
3ca25bc422 Merge branch 'master' of lpqlx139:quantum_package 2015-09-22 09:36:41 +02:00
914e88e366 Cleaned gitignore 2015-09-22 09:36:31 +02:00
13ce974ee4 Corrected bug to read/write ao integrals 2015-09-19 15:05:28 +02:00
c910257927 Tests OK again. 2015-09-19 02:00:26 +02:00
ff2a0330d7 Compiles now 2015-09-19 01:53:23 +02:00
979aa6a793 Bug in get_excitation_degree_vector 2015-09-19 01:37:44 +02:00
f52e877f7c CISD save energy 2015-09-11 15:30:44 +02:00
a55b3cb651 Merged with Manu MRCC 2015-09-08 16:37:46 +02:00
b7fd9bb101 threshold in mo_pseudo_grid for QMC 2015-07-31 18:53:43 +02:00
24faf493f3 Changed psi_svd into psi_bilinear 2015-07-30 16:05:28 +02:00
e23dba89ba Accelerated MRCC 2015-07-29 18:27:07 +02:00
f06d8dc257 Accelerated get_excitation_degree_vector 2015-07-29 16:08:28 +02:00
7ef8ee171d Accelerated get_excitation_degree_vector 2015-07-29 15:35:01 +02:00
ed7d11bf04 Fixed Davdison broken in previous commit 2015-07-28 19:00:26 +02:00
01699dd0c1 i_H_j_phase_out missing in previous commit 2015-07-28 18:57:43 +02:00
8671e53615 Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master
Conflicts:
	plugins/CISD/README.rst
	plugins/CISD_SC2_selected/README.rst
	plugins/CISD_selected/README.rst
	plugins/DDCI_selected/README.rst
	plugins/MRCC_CASSD/.gitignore
	src/Determinants/davidson.irp.f
	src/Determinants/slater_rules.irp.f
	src/Ezfio_files/README.rst
2015-07-28 18:36:50 +02:00
Thomas Applencourt
1c35435ea6 Fixing doc in double 2015-07-28 17:18:45 +02:00
Thomas Applencourt
97c0dcf40b Fix qp_install_module 2015-07-28 17:02:00 +02:00
7e1dc45418 Minor changes 2015-07-28 16:58:41 +02:00
Thomas Applencourt
b97e337f4b Refortorisation of update_readme 2015-07-28 16:45:45 +02:00
Manu
608f1fd302 MRCC_Utils_new seems to work, but not sure 2015-07-28 16:41:02 +02:00
c6e67d0df7 Merge OK 2015-07-24 11:48:56 +02:00
95cf564898 Lowercase in ocaml 2015-07-24 11:23:54 +02:00
Manu
83c8b0c3f8 Merge branch 'master' of github.com:eginer/quantum_package 2015-07-20 14:39:58 +02:00
Manu
3e3c0567e1 MRCC is ok with selected excitation operators 2015-07-20 14:19:11 +02:00
Thomas Applencourt
582c608b3e REMOVE EZFIO_FILE/REAMD.rst 2015-07-16 15:50:26 +02:00
Thomas Applencourt
99444757b1 Epic merge for the doc... 2015-07-16 15:44:51 +02:00
Thomas Applencourt
ec9bb7fad8 Remove README.rst in Ezfio_file 2015-07-16 15:22:29 +02:00
Thomas Applencourt
d067773d3a Fix coherency 2015-07-16 15:20:31 +02:00
Thomas Applencourt
e195685c4b Going back to png 2015-07-16 14:25:20 +02:00
Thomas Applencourt
aa2166bf1e Beter error handler 2015-07-16 12:15:07 +02:00
Thomas Applencourt
c7c9243c21 Fix README and graphiz 2015-07-16 10:40:57 +02:00
Emmanuel Giner
cd95492768 Merge pull request #3 from LCPQ/master
merge
2015-07-15 14:16:17 +02:00
Manu
a08101a3b7 Pull ok 2015-07-15 14:04:56 +02:00
Manu
0b3f0e4af6 Trying to pull 2015-07-15 14:02:13 +02:00
Manu
69250d7a2e Minor modiffs 2015-07-15 14:01:06 +02:00
Thomas Applencourt
447b3b3523 Merge pull request #95 from TApplencourt/master
New travis
2015-07-15 13:25:46 +02:00
Thomas Applencourt
5bfc28b1f7 When uninstall module cleaning fist 2015-07-15 11:00:23 +02:00
b6d8531583 Accelerated S^2 2015-07-14 01:06:28 +02:00
Emmanuel Giner
d9ebed61db Merge pull request #2 from scemama/master
MRCC utils
2015-07-13 18:31:05 +02:00
05124ab5d4 Cleaned MRCC in MRCC_Utils 2015-07-13 18:00:38 +02:00
Manu
cc89da9db3 minor modiff in bitmasks.irp.f 2015-07-13 14:55:06 +02:00
70423eb4f0 Corrected bug for CO2 in pseudopotentials 2015-07-07 16:25:17 +02:00
58ada7058f Sort gitignore to avoid stupid conflicts 2015-07-04 00:11:06 +02:00