43 Commits

Author	SHA1	Message	Date
v1j4y	4167f2a1c1	Added tests for ee_pot and en_pot. #41	2021-10-15 13:05:50 +02:00
v1j4y	0928f9ea14	Moved en_pot to electron. #41	2021-10-15 12:44:37 +02:00
vijay	5a44ce39c2	Merge branch 'master' into wf_det_grad_cof	2021-10-15 07:57:17 +02:00
Anthony Scemama	2587a046de	Fixed #48	2021-10-14 21:40:14 +02:00
v1j4y	5e67d1a0a2	Done potential energy. #41	2021-10-11 17:47:19 +02:00
v1j4y	88178c5efa	Added electron and nucleus potential. #41	2021-10-11 11:34:42 +02:00
v1j4y	a52d6683cc	Allow 0 beta electrons. #32	2021-09-27 17:18:43 +02:00
vijay	cf9c3c0e3d	Merge branch 'master' into jastrow_vj	2021-07-08 10:10:13 +05:30
vijay gopal chilkuri	a7c1fe526e	Working on factor_een. #22	2021-07-07 11:23:04 +05:30
vijay gopal chilkuri	2af6e36252	Reinstated all tests. #22	2021-07-06 21:29:42 +05:30
vijay gopal chilkuri	0f761ae86c	Working on factor_en_deriv_e. #22	2021-07-06 16:20:17 +05:30
vijay	9b5c14b284	Merge branch 'master' into jastrow_vj	2021-07-05 18:34:38 +05:30
Anthony Scemama	f9219ad204	Added fortran interfaces	2021-07-04 15:19:57 +02:00
Anthony Scemama	04ed140e85	Added missing Fortran interfaces	2021-06-27 15:48:46 +02:00
vijay gopal chilkuri	a0087ee4f2	Merge branch 'rescaled_deriv_vj' into chameleon_build_vj	2021-06-23 11:31:07 +05:30
vijay gopal chilkuri	5a9f6da803	Renamed nucleus_kappa to rescale_factor_kappa after merge. #17	2021-06-23 11:22:02 +05:30
Anthony Scemama	f8cb4d5ec4	Merge branch 'master' into rescaled_deriv_vj	2021-06-22 22:45:13 +02:00
vijay gopal chilkuri	2ef767faaf	Fixed format in context definition for electrons. #17	2021-06-22 21:05:18 +05:30
vijay gopal chilkuri	4d7e334da7	Fixed format in context definition for electrons. #20	2021-06-22 21:03:39 +05:30
vijay gopal chilkuri	1bbded3153	Added doc for en distances. #17	2021-06-22 18:28:42 +05:30
vijay gopal chilkuri	fc8cb4a5a8	Added proper tests for ee and en rescaled distances. #17	2021-06-22 18:26:05 +05:30
Anthony Scemama	4bcb9b980c	Implemented AO primitives	2021-06-10 23:54:39 +02:00
Anthony Scemama	4ae5517641	Working on AOs	2021-06-10 00:10:19 +02:00
Anthony Scemama	8090edc771	Fix AO tests	2021-06-03 22:34:23 +02:00
vijay gopal chilkuri	45670c83d6	Improved doc. #17	2021-06-01 13:45:09 +05:30
vijay gopal chilkuri	e802e8d8f2	Added en_distance_rescaled derivatives vs e. #17	2021-06-01 13:43:13 +05:30
vijay gopal chilkuri	b2995f3073	Fixed typo in org block header. #17	2021-06-01 13:27:38 +05:30
vijay gopal chilkuri	55d749f5c6	First a function to take the derivative vs e coords. #17	2021-06-01 13:00:26 +05:30
vijay gopal chilkuri	59f284d765	Added variables and doc for derivatives of ee_distance_rescaled. #17	2021-06-01 10:31:26 +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	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
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	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