777 Commits

Author	SHA1	Message	Date
vijay gopal chilkuri	1208ddd73b	Added checks for LDB and LDC in qmckl_distance. #15	2021-05-26 14:08:09 +05:30
vijay gopal chilkuri	43197f390a	Changed variable kappa etc to rescaled_factor_kappa. #15	2021-05-26 13:32:48 +05:30
vijay gopal chilkuri	2e955f230d	Fixed distances_rescaled. #15	2021-05-26 13:19:31 +05:30
vijay gopal chilkuri	7f9117434d	Finished adding all rescaled distances. Need to add tests. #15	2021-05-26 13:03:54 +05:30
vijay gopal chilkuri	c02d8871d8	Function to calculate rescaled distances for elec-nucl. #15	2021-05-26 12:52:28 +05:30
vijay gopal chilkuri	ef51934c7c	Added kappa (distance rescale factor) to electron and nucleus structs along with tests. #15	2021-05-26 11:59:03 +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	e3a08947bd	Working on rescaled distances. #15	2021-05-25 17:48:25 +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
vijay gopal chilkuri	9479ec51ff	Fixed typo in qmckl.org and added a rule to use Python3 in init.el. #15	2021-05-25 13:07:24 +05:30
Anthony Scemama	2bbef647f5	No bugs with Clang static analyzer	2021-05-19 22:49:32 +02:00
Anthony Scemama	bbb6fac5db	Added cppcheck	2021-05-19 01:49:41 +02:00
Anthony Scemama	16595f898b	Fixed Makefile	2021-05-19 01:35:34 +02:00
Anthony Scemama	1504330500	Added 'N' and 'T' in coord	2021-05-19 00:28:56 +02:00
Anthony Scemama	d78890e31b	Added eN distances	2021-05-18 12:32:28 +02:00
Anthony Scemama	f2b109e14b	Added nucleus	2021-05-16 01:31:08 +02:00
Anthony Scemama	0fea378698	Improve electron module	2021-05-15 23:19:13 +02:00
Anthony Scemama	b7a0f608c8	removed malloc.h	2021-05-12 23:57:40 +02:00
Anthony Scemama	e65fa310d3	removed malloc.h	2021-05-12 23:51:59 +02:00
Anthony Scemama	5c40916bf3	Fixed module depend	2021-05-12 01:51:26 +02:00
Anthony Scemama	4adcfa1df4	Complete build OK	2021-05-12 00:22:51 +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	90474fee2d	parallel tangle OK	2021-05-11 12:34:12 +02:00
Anthony Scemama	c61556ef77	Working on automake	2021-05-11 11:45:49 +02:00