28 Commits

Author	SHA1	Message	Date
Anthony Scemama	fea8dfd891	Updated save_for_qmcchem (mo_classif)	2014-10-17 15:07:07 +02:00
Anthony Scemama	72e59ec688	Improved makefile	2014-10-10 00:33:32 +02:00
Anthony Scemama	12d6f6a568	Added ocaml qp_run	2014-10-10 00:26:49 +02:00
Anthony Scemama	c1d8e6d29a	Corrected bug when reading basis set	2014-10-09 12:26:17 +02:00
Anthony Scemama	6eaadc9b0c	Update create_ezfio_fom_xyz to add basis set name	2014-10-09 10:47:08 +02:00
Anthony Scemama	72c8a93249	Corrected NEEDED_MODULES	2014-10-09 10:36:29 +02:00
Anthony Scemama	66abccfdfb	Bug in bitlist order corrected	2014-10-08 13:00:25 +02:00
Anthony Scemama	e7b81a11de	Added qp_print.ml	2014-10-07 19:33:11 +02:00
Anthony Scemama	287a2b1ef3	Added ocaml/opam install in setup_environment.sh	2014-10-07 14:45:44 +02:00
Anthony Scemama	0fb8c3b7ae	xyz to ezfio works	2014-09-18 17:01:43 +02:00
Anthony Scemama	12c7bcf99d	Robots.txt	2014-09-18 10:04:00 +02:00
Anthony Scemama	ad9107ec85	Working on the basis set in xyz->ezfio	2014-09-17 23:47:13 +02:00
Anthony Scemama	6955bbe816	Modifying qp_create_ezfio_from_xyz.ml	2014-09-17 22:15:39 +02:00
Anthony Scemama	61d54ffbfc	Added Long_basis in ocaml	2014-09-17 14:57:28 +02:00
Anthony Scemama	5ec739084a	Lazy evaluation of bit_kind_size	2014-09-17 12:34:31 +02:00
Anthony Scemama	9bce6b8a2e	Added default for n_int in ocaml	2014-09-17 11:49:00 +02:00
Anthony Scemama	a4688e7500	Bitmasks OK	2014-09-17 00:39:21 +02:00
Anthony Scemama	5deb211473	Renaming of ocaml modules with capital letters	2014-09-16 23:17:22 +02:00
Anthony Scemama	cb509d2d93	Changing qp_set_mo_class.ml. Not finished yet	2014-09-16 18:58:42 +02:00
Anthony Scemama	7a9316df55	Corrected create_ezfio_from_xyz.ml	2014-09-10 15:11:40 +02:00
Anthony Scemama	563a8bea4d	Added xyz types in symmetry (ocaml)	2014-08-27 16:38:13 +02:00
Anthony Scemama	19fbdd88c6	Added set_mo_class ocaml script	2014-08-26 15:31:16 +02:00
Anthony Scemama	caafe823be	Added Molecule.of_xyz_file	2014-08-26 14:39:23 +02:00
Anthony Scemama	9bffc0883b	Added molecule in ocaml	2014-08-24 20:00:26 +02:00
Anthony Scemama	ef7f80016c	Some utilities for input	2014-08-23 17:07:47 +02:00
Anthony Scemama	0cdae777d5	Function to read the basis of an element	2014-08-23 16:18:19 +02:00
Anthony Scemama	256efa75b8	Added GTOs in Ocaml	2014-08-13 17:54:32 +02:00
Anthony Scemama	7c8a66c6e9	Added cc-pVDZ basis set and periodic table data	2014-08-13 16:00:52 +02:00