45 Commits

Author	SHA1	Message	Date
Anthony Scemama	bfddb4f9d9	Added EZFIO.cfg and s2_eig test in diag	2015-05-06 15:05:08 +02:00
Thomas Applencourt	1a9ced8f25	Merge with ao_normalized_ordered_....	2015-05-04 19:05:28 +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	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	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	1fc1124d95	Remove open mp and add tmp array	2015-04-16 09:41:16 +02:00
Thomas Applencourt	b964301fd6	Put all the same size and allocate in int.f90	2015-04-14 16:14:58 +02:00
Thomas Applencourt	4a82305042	Print debug for n !!	2015-04-14 09:26:58 +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	e07351c729	Pseduo readme	2015-04-13 13:36:01 +02:00
Thomas Applencourt	70de4546b8	Merge pull request #8 from TApplencourt/master ... Merge	2015-04-13 13:44:22 +02:00
Thomas Applencourt	5947026af0	Fix update_README.py	2015-04-13 10:55:48 +02:00
Thomas Applencourt	c1d69942c0	working bug ugly pot_ao_ints	2015-04-10 16:02:21 +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	64ea60c727	Working Local	2015-04-07 16:59:42 +02:00
Thomas Applencourt	cca5ebc404	Move need.irp.f into MonoInts	2015-04-07 14:24:05 +02:00
Thomas Applencourt	ef65e3e513	New int.f90 working with A=B=C	2015-04-07 10:27:22 +02:00
Thomas Applencourt	5240e59d40	Mv Pseudo in MonoInts	2015-04-07 08:48:10 +02:00
Anthony Scemama	6b2496d0ed	Lots of cleaning in scripts and Makefiles	2015-03-26 00:33:45 +01:00
Anthony Scemama	5c957cf1f2	Merged eginer-master	2015-03-19 21:14:52 +01:00
Manu	6a6c197b9a	updated NEEDED_MODULES in src repository	2015-03-18 11:35:16 +01:00
Anthony Scemama	9676f62674	A lot of cleaning. Removed CIS_dressed.	2015-01-15 14:00:00 +01:00
Manu	04206f8d31	mend	2015-01-09 17:11:31 +01:00
Manu	0242bf9303	Molden interface	2015-01-07 16:52:58 +01:00
Anthony Scemama	1f17af5306	NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs	2014-10-08 23:24:55 +02:00
Anthony Scemama	0fb0b9e2ec	Put do_mono/diexcitations in generate_h_apply.py	2014-06-20 15:23:04 +02:00
Anthony Scemama	5c7a4da88d	Setup environment repaired	2014-06-07 16:44:37 +02:00
Anthony Scemama	a67225a1a3	Accelerated det_connections	2014-06-02 18:21:17 +02:00
Manu	868ef807bd	CISD_SC2 ok, CISD_SC2_selected ok	2014-05-30 18:07:04 +02:00
Anthony Scemama	64a14b52e9	Selection and perturbation work. Introduced new tests.	2014-05-24 02:39:18 +02:00
Anthony Scemama	62811d792b	Bug in Lowdin orthonormalization openMP	2014-05-21 18:35:14 +02:00
Manu	3b18250977	CIS(DT) works	2014-05-19 18:35:56 +02:00
Anthony Scemama	13ee3531ee	Acceleration of filter_connected and Davidson	2014-05-16 09:42:28 +02:00
Anthony Scemama	3e7c65d858	Updated documentation	2014-05-14 00:01:31 +02:00
Anthony Scemama	b02cfe8dc3	CISD OK	2014-05-13 13:57:58 +02:00
Anthony Scemama	c03132b4f9	Minor changes in Hartree-Fock	2014-04-24 12:31:15 +02:00
Anthony Scemama	0764aa259d	Added Mono Integrals. Works in openMP	2014-04-16 22:16:32 +02:00