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4beca8f42d
quantum_package/ocaml
History
Manu 4beca8f42d Starting work on DDCI
2014-10-24 19:28:54 +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 Bug in molecule creation corrected 2014-10-24 12:43:23 +02:00
MO_class.ml Bitmasks OK 2014-09-17 00:39:21 +02:00
Molecule.ml Bug in molecule creation corrected 2014-10-24 12:43:23 +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_ddci.ml Starting work on DDCI 2014-10-24 19:28:54 +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.