166 Commits

Author	SHA1	Message	Date
Anthony Scemama	4f41af9e31	Four-idx transformation	2018-07-20 16:10:20 +02:00
Anthony Scemama	955f9d014b	Added tests for AOBasis	2018-07-05 00:39:44 +02:00
Anthony Scemama	26bcd62db4	Added small_core function	2018-07-04 18:08:38 +02:00
Anthony Scemama	f94a5ac268	Nuclei for T2	2018-06-29 16:04:40 +02:00
Anthony Scemama	e4a3e1da97	Fixed overflow in Boys function	2018-06-27 13:13:59 +02:00
Anthony Scemama	c1a53f40e8	Added MatrixOnBasis	2018-06-13 19:03:42 +02:00
Anthony Scemama	9e5933f0d0	Introduced AOBasis	2018-06-13 17:49:58 +02:00
Anthony Scemama	d954d5ecdb	Parallel integrals with Parmap and Zmq	2018-06-01 14:42:47 +02:00
Anthony Scemama	7c7e79285a	Parallel integrals with Parmap and Zmq	2018-06-01 14:34:28 +02:00
Anthony Scemama	25b3c41c50	Documentation	2018-05-30 09:46:57 +02:00
Anthony Scemama	45d0c546ad	Spherical works	2018-05-30 01:15:45 +02:00
Anthony Scemama	57f8c0710c	Canonical orthogonalization OK in cart. TODO: spherical.	2018-05-28 19:58:40 +02:00
Anthony Scemama	17c9aef254	Opam package	2018-03-28 01:50:19 +02:00
Anthony Scemama	f4f31db614	Changed integral storage to Float32	2018-03-27 19:32:37 +02:00
Anthony Scemama	b5b6010bbf	Introduced ShellPairCouples in ERI	2018-03-27 19:26:32 +02:00
Anthony Scemama	f186b6ef1b	Cleaning in ERI	2018-03-27 16:42:01 +02:00
Anthony Scemama	ab7abda328	Cleaning in ERI	2018-03-27 16:31:44 +02:00
Anthony Scemama	b5b3e1fc98	Added ERI type	2018-03-26 19:15:09 +02:00
Anthony Scemama	031408f5ab	Added ERI.mli	2018-03-26 16:47:08 +02:00
Anthony Scemama	0715f56eaf	Corrected ordering	2018-03-22 00:51:34 +01:00
Anthony Scemama	0face5817e	More functional	2018-03-22 00:29:14 +01:00
Anthony Scemama	69b1e10f00	Merge lpqlx139:/home/scemama/QCaml	2018-03-21 22:57:14 +01:00
Anthony Scemama	1ca670e4b7	Cleaning	2018-03-21 22:48:02 +01:00
Anthony Scemama	c5a00059f3	fixed	2018-03-21 19:43:49 +01:00
Anthony Scemama	f10cec8191	Preparing	2018-03-21 18:59:00 +01:00
Anthony Scemama	3d7ce23182	Introduced atomic_shell_pair_couples	2018-03-21 18:54:56 +01:00
Anthony Scemama	5ed5d91a9d	Introduced shell pair couples	2018-03-21 17:28:13 +01:00
Anthony Scemama	29d568a47b	Optimization	2018-03-21 10:59:22 +01:00
Anthony Scemama	a50ffd83f8	List of shell pairs	2018-03-20 19:02:58 +01:00
Anthony Scemama	d4e56ef443	Introducing AtomicShellPair.ml	2018-03-20 18:20:40 +01:00
Anthony Scemama	0da6453453	Cleaning	2018-03-20 15:16:24 +01:00
Anthony Scemama	5d73ec5144	ContractedAtomicShell	2018-03-20 14:11:31 +01:00
Anthony Scemama	8aaf6da208	Documentation and printing	2018-03-16 00:23:47 +01:00
Anthony Scemama	7cccb60549	ShellPair option	2018-03-15 19:35:10 +01:00
Anthony Scemama	80f00debe8	Documentation	2018-03-15 19:11:59 +01:00
Anthony Scemama	03c5d1d64a	Introduced PrimitiveShellPair	2018-03-15 18:31:58 +01:00
Anthony Scemama	cc3ae9b8a3	Pretty printers	2018-03-15 15:25:49 +01:00
Anthony Scemama	79f45c4aa2	expo	2018-03-15 10:35:31 +01:00
Anthony Scemama	99742b85ac	AngularMomentum has + and -	2018-03-14 21:58:55 +01:00
Anthony Scemama	e5da95100a	Documentation in Basis/PrimitiveShell.mli	2018-03-14 21:55:38 +01:00
Anthony Scemama	869e10fe6f	Added prim in ContractedShell	2018-03-14 21:52:34 +01:00
Anthony Scemama	6a62b28145	Primitive Shell	2018-03-14 16:22:08 +01:00
Anthony Scemama	da68c4f187	--amend	2018-03-14 14:51:50 +01:00
Anthony Scemama	c3287c6368	Cleaning ContractedShellPair	2018-03-14 14:39:22 +01:00
Anthony Scemama	786b680f40	ContractedShell has now a hidden type	2018-03-13 18:56:28 +01:00
Anthony Scemama	e54a5e034a	Hash table for zkey_array	2018-03-13 18:24:00 +01:00
Anthony Scemama	7d0f8efffa	Checks on Zkey	2018-03-09 00:08:12 +01:00
Anthony Scemama	7dba59e4cd	Removed gamess parser	2018-03-08 23:29:08 +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