19 Commits

Author	SHA1	Message	Date
Anthony Scemama	fab7df908b	Cleaning Jastrow	2022-11-16 17:54:59 +01:00
Anthony Scemama	368604633d	Moved rescale factors in Jastrow, removed kappa from names	2022-09-09 13:55:07 +02:00
Anthony Scemama	725e488199	Fortran interface for qmckl_last_error	2022-08-10 16:19:33 +02:00
Anthony Scemama	7ad69a5426	Introduced qmckl_last_error	2022-08-02 14:12:58 +02:00
q-posev	daf85efe67	Fix some memory leaks in the tests	2022-07-08 17:43:11 +02:00
Anthony Scemama	06e6221d33	Avoid duplicate storage of constant parameters in AO	2022-07-08 09:15:17 +02:00
Anthony Scemama	6fb261d635	warnings	2022-04-05 11:15:42 +02:00
Anthony Scemama	1a5b76157b	Updated documentation	2022-02-24 19:06:19 +01:00
Anthony Scemama	acb034e88b	Remove annoying warning in debug	2021-10-14 18:53:31 +02:00
Anthony Scemama	4ae5517641	Working on AOs	2021-06-10 00:10:19 +02:00
vijay gopal chilkuri	7924600602	Extended error arg list to 20 and restored nuclear charge test. #15	2021-05-26 14:21:11 +05:30
vijay gopal chilkuri	f416799623	Completed tests for qmckl_error and added expression for rescaled distances. #15	2021-05-26 09:36:38 +05:30
vijay gopal chilkuri	8fc3aa9330	Added test for qmckl_set_error and qmckl_get_error. #15	2021-05-25 17:16:21 +05:30
vijay gopal chilkuri	7c7a166bb8	Added test for qmckl_est_error. #15	2021-05-25 13:34:33 +05:30
vijay gopal chilkuri	97e74c6c3f	Working on tests for QMCKL_ERROR. #15	2021-05-25 13:29:37 +05:30
Anthony Scemama	0fea378698	Improve electron module	2021-05-15 23:19:13 +02:00
Anthony Scemama	ee9e3c5b55	Removed need for munit	2021-05-11 16:47:22 +02:00
Anthony Scemama	d4711206f0	Introduced qmckl.h in org files	2021-05-11 13:57:23 +02:00
Anthony Scemama	c61556ef77	Working on automake	2021-05-11 11:45:49 +02:00