28 Commits

Author	SHA1	Message	Date
Anthony Scemama	d3188937f7	Fix normalization in AOs	2021-09-23 10:47:08 +02:00
Anthony Scemama	5bedc582b5	Merge branch 'master' of github.com:TREX-CoE/qmckl	2021-09-09 09:32:40 +02:00
Anthony Scemama	007ae2f9a4	Comments	2021-09-09 09:32:36 +02:00
v1j4y	d704b19c13	Some improvements to the description.	2021-09-06 07:45:10 +02:00
Anthony Scemama	c8cad59922	Added Fortran interfaces	2021-07-19 09:26:05 +02:00
Anthony Scemama	cdf92e2464	Added AO_factor to AOs	2021-07-13 09:54:43 +02:00
Anthony Scemama	75a93d12c6	Added AO polynomials	2021-07-12 15:04:21 +02:00
Anthony Scemama	fba34e4982	Addd AO functions	2021-07-09 00:45:17 +02:00
Anthony Scemama	e8a5103c92	Changed order of indices in AOs	2021-07-08 19:25:15 +02:00
vijay	cf9c3c0e3d	Merge branch 'master' into jastrow_vj	2021-07-08 10:10:13 +05:30
Anthony Scemama	3ac753cc0a	Debugging AOs	2021-07-08 01:25:09 +02:00
vijay	9b5c14b284	Merge branch 'master' into jastrow_vj	2021-07-05 18:34:38 +05:30
Anthony Scemama	04ed140e85	Added missing Fortran interfaces	2021-06-27 15:48:46 +02:00
Anthony Scemama	f005f587e7	Error in FOrtran interface fixed	2021-06-25 17:37:45 +02:00
vijay gopal chilkuri	7bac20bfae	Check if electron is provided in provide shell vgl.	2021-06-25 07:48:54 +05:30
Anthony Scemama	bd86faf1a6	Merge branch 'master' of github.com:TREX-CoE/qmckl	2021-06-24 00:18:24 +02:00
Anthony Scemama	616815b9b4	comment	2021-06-24 00:18:19 +02:00
Anthony Scemama	2627368c54	Added Fortran interfaces	2021-06-23 23:58:28 +02:00
Anthony Scemama	6b2c188475	Computation of shells	2021-06-22 23:33:09 +02:00
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	36293d892e	Clean configure	2021-06-03 01:32:50 +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