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quantum_package/ocaml
History
Anthony Scemama 8531d9c9a1 Added Input_nuclei.ml
2014-10-24 00:42:07 +02:00
..
_tags
Improved setup scripts to auto-install curl and m4
2014-10-23 22:40:21 +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
Corrected bugs in ocaml
2014-10-23 14:42:14 +02:00
Basis.mli
Corrected bugs in ocaml
2014-10-23 14:42:14 +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
Corrected bugs in ocaml
2014-10-23 14:42:14 +02:00
Input_ao_basis.ml
Added Input_hartree_fock.ml
2014-10-22 00:12:23 +02:00
Input_bi_integrals.ml
Added Input_hartree_fock.ml
2014-10-22 00:12:23 +02:00
Input_bitmasks.ml
Added Input_hartree_fock.ml
2014-10-22 00:12:23 +02:00
Input_cis.ml
Added Input_hartree_fock.ml
2014-10-22 00:12:23 +02:00
Input_cisd_sc2.ml
Added Input_hartree_fock.ml
2014-10-22 00:12:23 +02:00
Input_determinants.ml
Added Input_hartree_fock.ml
2014-10-22 00:12:23 +02:00
Input_electrons.ml
Added Input_hartree_fock.ml
2014-10-22 00:12:23 +02:00
Input_full_ci.ml
Added Input_hartree_fock.ml
2014-10-22 00:12:23 +02:00
Input_hartree_fock.ml
Added Input_hartree_fock.ml
2014-10-22 00:12:23 +02:00
Input_mo_basis.ml
Added Input_mo_basis.ml
2014-10-24 00:25:15 +02:00
Input_nuclei.ml
Added Input_nuclei.ml
2014-10-24 00:42:07 +02:00
Input.ml
Added Input_nuclei.ml
2014-10-24 00:42:07 +02:00
Long_basis.ml
Corrected bugs in ocaml
2014-10-23 14:42:14 +02:00
Long_basis.mli
Corrected bugs in ocaml
2014-10-23 14:42:14 +02:00
Makefile
Improved setup scripts to auto-install curl and m4
2014-10-23 22:40:21 +02:00
MO_class.ml
Bitmasks OK
2014-09-17 00:39:21 +02:00
Molecule.ml
Corrected bugs in ocaml
2014-10-23 14:42:14 +02:00
Multiplicity.ml
Corrected bugs in ocaml
2014-10-23 14:42:14 +02:00
Point3d.ml
Added qp_print.ml
2014-10-07 19:33:11 +02:00
Primitive.ml
Corrected bugs in ocaml
2014-10-23 14:42:14 +02:00
qp_create_ezfio_from_xyz.ml
Corrected bugs in ocaml
2014-10-23 14:42:14 +02:00
qp_print.ml
Corrected bugs in ocaml
2014-10-23 14:42:14 +02:00
qp_run.ml
Added Input_electrons.ml
2014-10-21 23:23:37 +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
Corrected bugs in ocaml
2014-10-23 14:42:14 +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
Corrected bugs in ocaml
2014-10-23 14:42:14 +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
Corrected bugs in ocaml
2014-10-23 14:42:14 +02:00
test_input.ml
Added Input_nuclei.ml
2014-10-24 00:42:07 +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.