33 Commits

Author	SHA1	Message	Date
Anthony Scemama	d2b4928352	Added gaussian basis	2021-01-04 23:38:02 +01:00
Anthony Scemama	5f3c514c79	Improved documentation	2021-01-01 18:35:37 +01:00
Anthony Scemama	fccf76180e	Improved Makefile	2021-01-01 18:07:06 +01:00
Anthony Scemama	08bd5303d9	Added HTML documentation	2021-01-01 17:05:25 +01:00
Anthony Scemama	73a5cf6ca2	MP2 OK	2021-01-01 16:39:33 +01:00
Anthony Scemama	0838da5bcc	Added build_doc	2020-12-27 16:36:25 +01:00
Anthony Scemama	51b1d0d002	Better tests	2020-12-07 14:12:35 +01:00
Anthony Scemama	58d4c2695a	Initial new repo	2020-09-26 12:02:53 +02:00
Anthony Scemama	17c9aef254	Opam package	2018-03-28 01:50:19 +02:00
Anthony Scemama	8aaf6da208	Documentation and printing	2018-03-16 00:23:47 +01:00
Anthony Scemama	f139be5286	Documentation	2018-03-06 18:25:54 +01:00
Anthony Scemama	209dadb633	Documentation	2018-03-06 00:47:33 +01:00
Anthony Scemama	8918f49302	Documentation	2018-02-24 23:57:38 +01:00
Anthony Scemama	0455da3b46	Nuclear repulsion	2018-02-20 23:54:48 +01:00
Anthony Scemama	92596d872b	Optimized	2018-02-11 01:25:56 +01:00
Anthony Scemama	49c503fa55	Optimization	2018-02-02 01:25:10 +01:00
Anthony Scemama	fb8fff6ee1	Optimization	2018-02-02 00:04:35 +01:00
Anthony Scemama	d93729deff	gamma function from libm	2018-02-01 22:39:23 +01:00
Anthony Scemama	f3d03cd424	Accelerated norm function	2018-02-01 16:09:04 +01:00
Anthony Scemama	148052025c	Array of m	2018-01-31 14:37:51 +01:00
Anthony Scemama	9262688642	Optimizations	2018-01-29 23:44:48 +01:00
Anthony Scemama	8c8ea8363a	Fixed	2018-01-24 16:34:50 +01:00
Anthony Scemama	ce59acc326	Working on 1e integrals	2018-01-22 15:27:41 +01:00
Anthony Scemama	e4786b7765	Optimized Zkey	2018-01-20 12:10:32 +01:00
Anthony Scemama	fde8ef7d8c	Changed float array to tuple in Coordinate	2018-01-19 18:11:03 +01:00
Anthony Scemama	60e374eb03	ERI tested with QP -> OK	2018-01-19 17:45:55 +01:00
Anthony Scemama	73c8e48731	Optimized ERIs	2018-01-19 03:14:06 +01:00
Anthony Scemama	0687671098	Working on input	2018-01-18 00:21:05 +01:00
Anthony Scemama	dad44067f7	Reading both XYZ and Zmatrix	2018-01-17 15:56:57 +01:00
Anthony Scemama	cfc59a256d	Added xyz file parser/lexer	2017-12-31 18:27:58 +01:00
Anthony Scemama	9c51073bca	Introduced directory structure	2017-12-31 16:41:04 +01:00
Anthony Scemama	39d2c77243	Update Angular_momentum	2017-12-30 19:14:33 +01:00
Anthony Scemama	2971dd0deb	Lexer/Parser for basis sets	2017-12-30 19:06:07 +01:00