18 Commits

Author	SHA1	Message	Date
v1j4y	2b54d2bdf6	Added sign for V_en term. #41	2021-10-11 14:10:13 +02:00
v1j4y	88178c5efa	Added electron and nucleus potential. #41	2021-10-11 11:34:42 +02:00
Anthony Scemama	2627368c54	Added Fortran interfaces	2021-06-23 23:58:28 +02:00
vijay gopal chilkuri	5a9f6da803	Renamed nucleus_kappa to rescale_factor_kappa after merge. #17	2021-06-23 11:22:02 +05:30
Anthony Scemama	4bcb9b980c	Implemented AO primitives	2021-06-10 23:54:39 +02:00
Anthony Scemama	d88ade486b	Clean cppcheck	2021-06-03 01:48:26 +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	43197f390a	Changed variable kappa etc to rescaled_factor_kappa. #15	2021-05-26 13:32:48 +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	e3a08947bd	Working on rescaled distances. #15	2021-05-25 17:48:25 +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