180 Commits

Author	SHA1	Message	Date
Yann Garniron	ebc1707235	forgot to add davidson_slave	2016-10-04 10:05:15 +02:00
Yann Garniron	77f34c67ad	some cleaning	2016-10-04 09:52:41 +02:00
Yann Garniron	eaaf864f28	incorrect nproc in davidson	2016-10-03 14:48:43 +02:00
Yann Garniron	521c37add9	davidson_slave sparse output	2016-10-03 14:02:26 +02:00
Yann Garniron	272482e8fa	miniserver when needed - untested	2016-10-03 10:42:47 +02:00
Anthony Scemama	7ef1cf6e67	Put ao_overlap back into ao_basis	2016-10-02 23:04:20 +02:00
Anthony Scemama	5ada238422	S2 is selected by Davidson	2016-09-30 21:38:01 +02:00
Yann Garniron	c431da3830	hobo_server - unstable	2016-09-30 18:33:46 +02:00
Anthony Scemama	53306453c2	Corrected bugs in CASSD	2016-09-30 16:41:51 +02:00
Yann Garniron	02b48aabce	shared memory davidson	2016-09-30 15:29:06 +02:00
Anthony Scemama	cbdc8f68d7	Corrected diagonalize_CI	2016-09-30 15:12:17 +02:00
Anthony Scemama	7219dda33b	Corrected S2 in davidson	2016-09-29 22:34:53 +02:00
Anthony Scemama	99bfb591e1	Forgot file	2016-09-27 16:28:27 +02:00
Anthony Scemama	c5501ef1f9	Include S^2 inside davidson	2016-09-27 15:55:38 +02:00
Anthony Scemama	72bff78dba	Normalize in input of Davidson	2016-09-26 20:34:16 +02:00
Anthony Scemama	a30a00bab9	Moved n_states_diag	2016-09-25 23:28:25 +02:00
Anthony Scemama	4d31da34ff	Accelerated davidson	2016-09-25 22:55:07 +02:00
Anthony Scemama	8e47ce1a3c	Gaussian vectors in Davidson	2016-09-25 22:23:36 +02:00
Anthony Scemama	f75ce67a87	FIxed Davidson	2016-09-25 22:14:17 +02:00
Anthony Scemama	dc287d7fe2	Changed N_states	2016-09-24 02:05:54 +02:00
Anthony Scemama	7851bfa8f3	Davidson slow but working	2016-09-23 19:12:15 +02:00
Anthony Scemama	0d8bbad750	LAPACK in davidson	2016-09-23 17:37:15 +02:00
Anthony Scemama	c8a5cf37cd	Working on davidson	2016-09-23 16:16:48 +02:00
Anthony Scemama	18ff53e063	Improved diagonalization	2016-09-23 14:23:03 +02:00
Anthony Scemama	9c50e4de2e	Optimized ninja	2016-09-23 10:01:26 +02:00
Anthony Scemama	0112cf20f3	automatic make -C ocaml	2016-09-23 09:38:20 +02:00
Anthony Scemama	605e8743f9	Added missing file	2016-09-22 22:16:14 +02:00
Anthony Scemama	1746a14717	Compiles with gfortran	2016-09-22 21:52:25 +02:00
Anthony Scemama	402a16fbd4	moved psi_energy	2016-09-22 16:26:54 +02:00
Anthony Scemama	98059e87f5	Extracting davidson from slater rules	2016-09-20 17:29:02 +02:00