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Commit Graph

70 Commits

Author SHA1 Message Date
Manu
1ab5559b1a add Dets/Makefile 2014-05-27 01:27:08 +02:00
186b3a9e57 removed small contributions 2014-05-27 00:21:32 +02:00
d8350efb49 Davidson convergence criteria 2014-05-27 00:19:03 +02:00
9af8b74f4a Add the possibility to abort cleanly a running Davidson or integrals 2014-05-26 23:02:29 +02:00
4fca291344 Accelerated selection 2014-05-26 21:47:38 +02:00
37a639c62c Cleaned selection. 2014-05-26 13:09:32 +02:00
583e8859d0 CISD is cleaned. Perturbation/selection is broken 2014-05-25 01:18:41 +02:00
412f03f68e Added missing makefile 2014-05-24 03:54:18 +02:00
741cd36db2 Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
	src/CISD/README.rst
	src/CISD/SC2.irp.f
	src/CISD/cisd.irp.f
	src/Dets/README.rst
	src/Dets/determinants.irp.f
	src/Dets/slater_rules.irp.f
	src/Perturbation/README.rst
2014-05-24 03:29:35 +02:00
64a14b52e9 Selection and perturbation work. Introduced new tests. 2014-05-24 02:39:18 +02:00
Manu
8860deb8b8 add Makefile.config.example 2014-05-22 11:17:36 +02:00
d09b56c60e Merge branch 'master' of github.com:LCPQ/quantum_package 2014-05-21 16:37:59 +02:00
a345c0ce31 Dangerous commit 2014-05-21 16:37:54 +02:00
Manu
3b18250977 CIS(DT) works 2014-05-19 18:35:56 +02:00
80f863ef3a Accelerated Davidson 2014-05-17 14:20:55 +02:00
13ee3531ee Acceleration of filter_connected and Davidson 2014-05-16 09:42:28 +02:00
df9efae335 Accelerated Davidson 2014-05-15 00:28:25 +02:00
e1d2a79b3b Davidson multistates works in a very standard version 2014-05-14 22:36:59 +02:00
3e7c65d858 Updated documentation 2014-05-14 00:01:31 +02:00
b02cfe8dc3 CISD OK 2014-05-13 13:57:58 +02:00