24 Commits

Author	SHA1	Message	Date
Anthony Scemama	f79d6dd622	Optimized provides in if statements	2014-10-15 15:19:34 +02:00
Anthony Scemama	cf475aedf7	Acceleration	2014-09-06 00:51:55 +02:00
Anthony Scemama	942b9339c6	Added ezfio_defaults in data	2014-07-29 14:23:33 +02:00
Anthony Scemama	61771af83a	Removed H_apply_threshold	2014-07-29 12:11:26 +02:00
Anthony Scemama	590c5628e4	setup_environment.sh bug solved	2014-07-28 14:09:55 +02:00
Manu	ce7ee6cc6f	Fixed bug in FCI	2014-07-16 15:35:51 +02:00
Manu	a282c8d4ae	Wall_0	2014-07-16 14:03:05 +02:00
Manu	8bb8e1f7c2	CIS_DT cleaned, add Full_ci/parameters.irp.f	2014-07-12 12:20:53 +02:00
Manu	762fbd41cc	parameters.irp.f	2014-07-09 22:44:42 +02:00
Manu	964a245737	add CIS full for starting with CIS wave function	2014-07-09 00:41:08 +02:00
Manu	23351d6896	do not read wf systematic	2014-06-27 10:16:40 +02:00
Manu	985562b645	Merge branch 'master' of github.com:LCPQ/quantum_package ... Conflicts: src/MOGuess/NEEDED_MODULES	2014-06-26 15:02:33 +02:00
Anthony Scemama	f3fc0fdb8a	Natural orbitals implemented	2014-06-20 18:35:26 +02:00
Anthony Scemama	5818f4f255	Bug corrected in saved wave function	2014-06-09 00:34:36 +02:00
Anthony Scemama	0385ded0e4	Restart does not work	2014-06-08 00:22:43 +02:00
Anthony Scemama	33e8f41268	Save wavefunction	2014-06-07 22:07:50 +02:00
Anthony Scemama	103a3d92f4	Acceleration for single ref methods	2014-06-06 16:19:14 +02:00
Anthony Scemama	c4cfc0b3d6	Corrected bitmask bug for Multi-reference	2014-06-03 19:14:12 +02:00
Anthony Scemama	c91e1749f2	Accelerated selection	2014-06-02 21:43:55 +02:00
Anthony Scemama	a67225a1a3	Accelerated det_connections	2014-06-02 18:21:17 +02:00
Anthony Scemama	a451a89e5a	Accelerated selection using dichotomy	2014-06-02 15:18:45 +02:00
Anthony Scemama	ab799d5acb	Multistate corrected	2014-05-29 03:40:06 +02:00
Anthony Scemama	0dc90dbde8	Updated FCI	2014-05-29 01:38:46 +02:00
Anthony Scemama	1ba8f49949	Corrected bugs	2014-05-28 23:12:00 +02:00