LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-05-06 07:05:25 +02:00
Code Issues Releases Wiki Activity
quantum_package/ocaml
History
Anthony Scemama 7f76f8e2c6 Added Input_determinants.ml
2014-10-20 12:19:12 +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
Added Input_determinants.ml
2014-10-20 12:19:12 +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_determinants.ml
Added Input_determinants.ml
2014-10-20 12:19:12 +02:00
Input.ml
Added Input_determinants.ml
2014-10-20 12:19:12 +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
Added Input_determinants.ml
2014-10-20 12:19:12 +02:00
Qputils.ml
Added Input_determinants.ml
2014-10-20 12:19:12 +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_determinants.ml
2014-10-20 12:19:12 +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.