403 Commits

Author	SHA1	Message	Date
Thomas Applencourt	78bbef97fc	Add missing file	2015-05-11 14:45:37 +02:00
Thomas Applencourt	4a45182ff7	Put pseudo in pseudo and add suport for SIZE un ezfio.cfg	2015-05-11 14:40:55 +02:00
Thomas Applencourt	02cfbc8a8d	Merge branch 'master' of github.com:TApplencourt/quantum_package	2015-05-07 16:22:42 +02:00
Thomas Applencourt	dd93830594	Merge pull request #14 from scemama/master ... Merger with scemama	2015-05-07 16:37:46 +02:00
Thomas Applencourt	8147c04a21	Remove warning print for convergance	2015-05-07 15:41:59 +02:00
Thomas Applencourt	2ec05fd08d	Remove overflow and 400% acceleration	2015-05-07 15:30:38 +02:00
Anthony Scemama	0a1ba724aa	Fixed bugs	2015-05-06 18:26:36 +02:00
Anthony Scemama	8ee7b87954	Removed print	2015-05-06 17:02:59 +02:00
Anthony Scemama	d6ec67e840	Fixed Full CAS-SD	2015-05-06 17:01:45 +02:00
Anthony Scemama	bfddb4f9d9	Added EZFIO.cfg and s2_eig test in diag	2015-05-06 15:05:08 +02:00
Thomas Applencourt	9452013782	More clarity	2015-05-05 21:01:23 +02:00
Thomas Applencourt	bd95f3f86e	Gain a Major 50% in int integral	2015-05-05 19:58:33 +02:00
Thomas Applencourt	17155b5ec1	Optimise a litle the pseudo(10-20%)	2015-05-05 19:13:32 +02:00
Thomas Applencourt	92258bb7a3	Remove test_int useless function	2015-05-05 16:00:35 +02:00
Thomas Applencourt	c1c684b0e7	>50% acceleration of int.f90	2015-05-05 15:40:23 +02:00
Thomas Applencourt	db8f905b98	Integration with the new code	2015-05-05 13:39:11 +02:00
Thomas Applencourt	eeb60de46d	solve overflow error in int.f90 for the pseudo	2015-05-05 11:56:37 +02:00
Anthony Scemama	7fa6c5f607	Equations in LaTeX format in pseudo	2015-05-05 11:44:04 +02:00
Thomas Applencourt	7ccfee69a5	Add qp_utils.py for cache decorator, remove pickl in ei_handler.py	2015-05-05 11:05:27 +02:00
Thomas Applencourt	ad3d6317b2	Add Pseudo Unit Test for SO2	2015-05-05 10:28:04 +02:00
Anthony Scemama	3b30e4fa4a	Fixed PATH error	2015-05-04 19:44:09 +02:00
Anthony Scemama	ac285a09d9	Merge branch 'master' of github.com:scemama/quantum_package	2015-05-04 19:24:25 +02:00
Thomas Applencourt	1a9ced8f25	Merge with ao_normalized_ordered_....	2015-05-04 19:05:28 +02:00
Thomas Applencourt	d916fb0b1b	Fix NEEDED_MODULE and qp_create_module	2015-05-04 17:30:48 +02:00
Thomas Applencourt	c283e6b688	Change create_module.sh into qp_create_module.sh and so on	2015-05-04 16:03:38 +02:00
Thomas Applencourt	df086e5edd	Remove check_dependencies.sh, is no handle by module_handler.py	2015-05-04 15:53:42 +02:00
Anthony Scemama	b2a6161083	No more SVD in spindeterminants	2015-05-04 15:20:14 +02:00
Thomas Applencourt	fdc415b4a2	Rename only_children... into module_handler.py	2015-05-04 15:03:53 +02:00
Thomas Applencourt	6316d5a1fd	Cleaning only_children_to_all_genealogy.py	2015-05-04 10:30:22 +02:00
Thomas Applencourt	cdc9f46428	Suport pseudo in qp_create	2015-05-02 14:50:23 +02:00
Thomas Applencourt	b1ab3c5ce4	Add EZFIO.cfg for Pseudo_integrals	2015-05-02 13:53:45 +02:00
Thomas Applencourt	e5096621f2	Fix set_pseudo_integrals_do_pseudo = False in test	2015-05-02 13:29:57 +02:00
Thomas Applencourt	a531fa6b29	Add Pseudo_integrals folder	2015-05-02 12:58:21 +02:00
Thomas Applencourt	af52b1c4c3	Fix merge issue	2015-05-01 10:37:05 +02:00
Thomas Applencourt	acb6b7b16a	Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES	2015-04-30 18:56:04 +02:00
Thomas Applencourt	5d29f3c8d9	Put prepare_ezfio.sh in ezfio_interface/	2015-04-30 14:27:32 +02:00
Thomas Applencourt	281dd89c25	Move create script into create folder	2015-04-30 14:10:41 +02:00
Thomas Applencourt	1938425cfe	Add a return condition for kmax=1, lmax=1 and v_kl=0.d0 in vpseudo	2015-04-28 18:12:16 +02:00
Thomas Applencourt	be4db7c56d	delete the **** parameters	2015-04-28 17:18:19 +02:00
Thomas Applencourt	185616f7e3	Add capitzalise to EZFIO_convert_output for consitenciy	2015-04-28 14:03:44 +02:00
Anthony Scemama	14d59648af	Changed ao_coef to ao_coef_normalized_ordered	2015-04-25 01:10:02 +02:00
Thomas Applencourt	0199837d2c	Merging...	2015-04-21 17:51:30 +02:00
Thomas Applencourt	2090015c61	Merge pull request #10 from TApplencourt/master ... Merge with master	2015-04-21 18:00:32 +02:00
Thomas Applencourt	cda3a5ee9c	Working !	2015-04-21 17:43:03 +02:00
Thomas Applencourt	fbab2d613e	New version of int.f90 for big alpha but not to much	2015-04-21 10:23:03 +02:00
Thomas Applencourt	bf997c5583	Add all the mising file...	2015-04-20 18:42:52 +02:00
Thomas Applencourt	8054b1e58a	New version of int.f90 for big alpha but not to much	2015-04-20 17:17:36 +02:00
Thomas Applencourt	3e2a3dfe0e	Put ezfio_filanme in output_	2015-04-20 15:41:19 +02:00
Thomas Applencourt	3b59fca0c7	Add EZFIO.cfg in determinants	2015-04-20 15:20:38 +02:00
Thomas Applencourt	78d42e2455	Add ezfio_dir to optional keyword in EZFIO.cfg	2015-04-20 09:48:38 +02:00