LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-13 17:43:55 +01:00
Code Issues Releases Wiki Activity
b07365c52f
quantum_package/ocaml
History
Anthony Scemama b07365c52f Added Input_cis.ml
2014-10-18 23:18:54 +02:00
..
_tags Added ocaml/opam install in setup_environment.sh 2014-10-07 14:45:44 +02:00
.gitignore Bitmasks OK 2014-09-17 00:39:21 +02:00
Atom.ml Added qp_print.ml 2014-10-07 19:33:11 +02:00
Basis.ml Working on the basis set in xyz->ezfio 2014-09-17 23:47:13 +02:00
Basis.mli Working on the basis set in xyz->ezfio 2014-09-17 23:47:13 +02:00
Bit.ml Renaming of ocaml modules with capital letters 2014-09-16 23:17:22 +02:00
Bitlist.ml Bug in bitlist order corrected 2014-10-08 13:00:25 +02:00
Charge.ml Added qp_print.ml 2014-10-07 19:33:11 +02:00
Charge.mli Added qp_print.ml 2014-10-07 19:33:11 +02:00
Element.ml Corrected bug when reading basis set 2014-10-09 12:26:17 +02:00
Excitation.ml Renaming of ocaml modules with capital letters 2014-09-16 23:17:22 +02:00
Gto.ml xyz to ezfio works 2014-09-18 17:01:43 +02:00
Input_ao_basis.ml Working on ocaml input 2014-10-18 00:10:25 +02:00
Input_bi_integrals.ml Added bielec_integrals input in ocaml 2014-10-17 22:25:45 +02:00
Input_bitmasks.ml Working on ocaml input 2014-10-18 00:10:25 +02:00
Input_cis.ml Added Input_cis.ml 2014-10-18 23:18:54 +02:00
Input.ml Added Input_cis.ml 2014-10-18 23:18:54 +02:00
Long_basis.ml Working on the basis set in xyz->ezfio 2014-09-17 23:47:13 +02:00
Long_basis.mli Working on the basis set in xyz->ezfio 2014-09-17 23:47:13 +02:00
Makefile Improved makefile 2014-10-10 00:33:32 +02:00
MO_class.ml Bitmasks OK 2014-09-17 00:39:21 +02:00
Molecule.ml Added qp_print.ml 2014-10-07 19:33:11 +02:00
Multiplicity.ml Renaming of ocaml modules with capital letters 2014-09-16 23:17:22 +02:00
Point3d.ml Added qp_print.ml 2014-10-07 19:33:11 +02:00
Primitive.ml Renaming of ocaml modules with capital letters 2014-09-16 23:17:22 +02:00
qp_create_ezfio_from_xyz.ml Working on ocaml input 2014-10-18 00:10:25 +02:00
qp_print.ml Added qp_print.ml 2014-10-07 19:33:11 +02:00
qp_run.ml Working on ocaml input 2014-10-18 00:10:25 +02:00
qp_set_mo_class.ml Working on ocaml input 2014-10-18 00:10:25 +02:00
Qpackage.ml Working on ocaml input 2014-10-18 00:10:25 +02:00
qptypes_generator.ml Updated save_for_qmcchem (mo_classif) 2014-10-17 15:07:07 +02:00
Qputils.ml Working on ocaml input 2014-10-18 00:10:25 +02:00
Range.ml Renaming of ocaml modules with capital letters 2014-09-16 23:17:22 +02:00
README.rst Added molecule in ocaml 2014-08-24 20:00:26 +02:00
Symmetry.ml xyz to ezfio works 2014-09-18 17:01:43 +02:00
test_atom.ml Added qp_print.ml 2014-10-07 19:33:11 +02:00
test_basis.ml Working on ocaml input 2014-10-18 00:10:25 +02:00
test_elements.ml Added qp_print.ml 2014-10-07 19:33:11 +02:00
test_excitation.ml Changing qp_set_mo_class.ml. Not finished yet 2014-09-16 18:58:42 +02:00
test_gto.ml Working on the basis set in xyz->ezfio 2014-09-17 23:47:13 +02:00
test_input.ml Added Input_cis.ml 2014-10-18 23:18:54 +02:00
test_molecule.ml Added Molecule.of_xyz_file 2014-08-26 14:39:23 +02:00
test_point3d.ml Added qp_print.ml 2014-10-07 19:33:11 +02:00
Units.ml Added qp_print.ml 2014-10-07 19:33:11 +02:00

README.rst 

===============
Ocaml scripts
===============

This directory contains all the scripts that control the input/output
with the user.