19 Commits

Author	SHA1	Message	Date
Anthony Scemama	ff526a18cb	Fix Clang build	2022-02-25 13:57:13 +01:00
Anthony Scemama	1a5b76157b	Updated documentation	2022-02-24 19:06:19 +01:00
Anthony Scemama	c93e7828c5	Added qmckl_context_touch for benchmarking	2022-02-17 22:29:53 +01:00
Anthony Scemama	0c9a50a681	Introduced points in electron	2022-01-26 17:07:59 +01:00
Anthony Scemama	c4635e9296	Added qmckl_point	2022-01-20 01:50:54 +01:00
v1j4y	e2a9f9d7bb	Fixed bug in mo_vgl where ao_vgl was not given as dependency. #41	2021-10-25 18:45:06 +02:00
v1j4y	705af0b084	Working on local energy. #41	2021-10-11 16:06:23 +02:00
v1j4y	59d4c91edf	Updated name change to header files. #41	2021-10-04 17:03:12 +02:00
v1j4y	5e399a423e	Added det struct to context. #41	2021-10-04 16:52:13 +02:00
v1j4y	3fa60a3009	Implemented MOs. Needs testing. #32	2021-09-15 18:30:41 +02:00
vijay gopal chilkuri	7593bf7436	Added jastrow header to context. #22	2021-06-23 17:56:01 +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	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	f2b109e14b	Added nucleus	2021-05-16 01:31:08 +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