24 Commits

Author	SHA1	Message	Date
TApplencourt	6f0fb8dad0	Working with the new emsl	2016-01-15 10:26:42 +01:00
TApplencourt	1969a463fe	Some modif for the interface with qmcpack	2016-01-14 15:18:31 +01:00
Anthony Scemama	d56c9dcb0f	Option to add automatically dummy basis functions	2015-11-17 22:25:26 +01:00
Anthony Scemama	95cf564898	Lowercase in ocaml	2015-07-24 11:23:54 +02:00
Thomas Applencourt	ba06580028	Fix put_pseudo.py	2015-06-08 22:50:02 +02:00
Thomas Applencourt	e0f360084e	QPACKAGE_ROOT => QP_ROOT =D	2015-06-08 14:49:10 +02:00
Anthony Scemama	e50e967018	Added Davidson in MRCC	2015-05-21 10:15:13 +02:00
Anthony Scemama	0c9d9b50dd	Move do_pseudo	2015-05-11 15:50:39 +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	dc20ea7c07	ezfio.pseudo_intergrals => ezfio.pseudo_integrals	2015-05-04 20:26:15 +02:00
Thomas Applencourt	cdc9f46428	Suport pseudo in qp_create	2015-05-02 14:50:23 +02:00
Thomas Applencourt	a531fa6b29	Add Pseudo_integrals folder	2015-05-02 12:58:21 +02:00
Thomas Applencourt	3badfe5a7f	Solve put_pseudo_in_ezfio when len(v_kl) is not equal for all the atom	2015-04-29 14:34:14 +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	cda3a5ee9c	Working !	2015-04-21 17:43:03 +02:00
Thomas Applencourt	79ee1f5a08	Working for the LOCAL part of NaCl	2015-04-13 18:50:37 +02:00
Thomas Applencourt	268b252e11	Working for Li2 but with **WARNING** bad convergence in int_prod_bessel	2015-04-13 18:38:46 +02:00
Thomas Applencourt	25f3b2ee01	Working for Li2 but with **WARNING** bad convergence in int_prod_bessel	2015-04-13 15:04:27 +02:00
Thomas Applencourt	5962aff7ee	mend ... Beter automisation for put_pseudo_in_ezfio.py	2015-04-10 16:51:46 +02:00
Thomas Applencourt	409660b0c6	mend ... Beter automisation for put_pseudo_in_ezfio.py	2015-04-10 16:20:28 +02:00
Thomas Applencourt	96fed344ef	Beter automisation for put_pseudo_in_ezfio.py	2015-04-10 16:08:06 +02:00
Thomas Applencourt	0ebbe6f820	Working put_pseudo_in_ezfio	2015-04-10 14:43:03 +02:00
Thomas Applencourt	1cb79a58a4	Realy ugly (need to use create_ez and set alpha and beta), but working	2015-04-10 09:43:28 +02:00
Thomas Applencourt	37e049ea1a	Add ezfio support	2015-04-03 18:44:08 +02:00