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Author	SHA1	Message	Date
Anthony Scemama	0db9c6009d	Ideas for improvement	2021-06-14 12:53:38 +02:00
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
Anthony Scemama	58cd3f009d	Added test data for ch3clbrf	2021-06-03 18:26:00 +02:00
Anthony Scemama	eb09d47bc0	Fixing Actions	2021-06-03 01:50:51 +02:00
Anthony Scemama	d88ade486b	Clean cppcheck	2021-06-03 01:48:26 +02:00
Anthony Scemama	36293d892e	Clean configure	2021-06-03 01:32:50 +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	cb70c1f568	Created a function to provide the derivative functions along with Doc. #17	2021-06-01 13:01:14 +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
Anthony Scemama	d29f3a039b	Merge pull request #16 from v1j4y/rescaled_vj ... Rescaled Distances	2021-05-26 11:41:13 +02:00
vijay gopal chilkuri	86634c373e	Changed doc for rescaled distances. #15	2021-05-26 14:22:52 +05:30
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	937d7aa9eb	Merge branch 'rescaled_vj' of https://github.com/v1j4y/qmckl into rescaled_vj	2021-05-26 14:09:44 +05:30
vijay gopal chilkuri	1208ddd73b	Added checks for LDB and LDC in qmckl_distance. #15	2021-05-26 14:08:09 +05:30
Anthony Scemama	440c7317e9	Merge branch 'master' into rescaled_vj	2021-05-26 10:03:59 +02:00
vijay gopal chilkuri	43197f390a	Changed variable kappa etc to rescaled_factor_kappa. #15	2021-05-26 13:32:48 +05:30
Anthony Scemama	80c218f0aa	Typo	2021-05-26 10:02:23 +02:00
Anthony Scemama	388fd1974f	Update README	2021-05-26 10:01:33 +02:00
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
vijay gopal chilkuri	42def4a977	Changed install instructions in README and README.md. #15	2021-05-25 09:00:12 +05:30
vijay gopal chilkuri	d87621c391	Revert "Changed install instructions in README and README.md. #15" ... This reverts commit d450a9b77f.	2021-05-25 08:58:45 +05:30
vijay gopal chilkuri	d450a9b77f	Changed install instructions in README and README.md. #15	2021-05-25 08:56:53 +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	20a5ec4cc3	Fix error on MacOS	2021-05-13 00:02:13 +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	bf11388be8	Remove MacOS from CI	2021-05-12 23:41:43 +02:00
Anthony Scemama	f69897f9f6	Fixing MacOS	2021-05-12 23:39:55 +02:00
Anthony Scemama	8636aaf67c	Fixing MacOS	2021-05-12 23:38:12 +02:00
Anthony Scemama	808e3f1ec3	Fixing MacOS	2021-05-12 23:33:10 +02:00