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mirror of https://github.com/LCPQ/quantum_package synced 2024-07-26 20:58:00 +02:00
quantum_package/ocaml
2015-10-17 15:54:29 +02:00
..
_tags Prepare for documentation 2014-10-27 01:23:04 +01:00
.gitignore
.merlin Changed ao_coef to ao_coef_normalized_ordered 2015-04-25 01:10:02 +02:00
Atom.ml Introduces Rst_string type 2014-10-29 22:13:03 +01:00
Atom.mli
Basis.ml
Basis.mli
Bit.ml
Bit.mli
Bitlist.ml
Bitlist.mli
Charge.ml Added s-expressions (sexplib) 2014-10-25 21:24:21 +02:00
Charge.mli Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Determinant.ml
Determinant.mli
Element.ml Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Element.mli
Excitation.ml
Excitation.mli
Generic_input_of_rst.ml
Gto.ml Corrected bug with D in doubles in basis files 2014-12-09 22:17:46 +01:00
Gto.mli
Input_ao_basis.ml save energy in ezfio 2015-01-06 19:12:17 +01:00
Input_bi_integrals.ml
Input_bitmasks.ml
Input_determinants_by_hand.ml
Input_electrons.ml
Input_mo_basis.ml
Input_nuclei.ml
Input.ml
Long_basis.ml Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Long_basis.mli
Makefile
MO_class.ml
MO_class.mli
MO_label.ml Added MD5 key in AOs for check in MOs 2014-12-26 00:17:34 +01:00
MO_label.mli
Molecule.ml
Molecule.mli
Multiplicity.ml Added s-expressions (sexplib) 2014-10-25 21:24:21 +02:00
Multiplicity.mli
Point3d.ml
Point3d.mli Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Primitive.ml
Primitive.mli
qp_basis_clean.ml
qp_create_ezfio_from_xyz.ml
qp_print.ml Improved qp_edit 2014-11-27 23:05:26 +01:00
qp_run.ml Solved problem with lowercases 2015-04-07 10:17:38 +02:00
qp_set_ddci.ml
qp_set_mo_class.ml
Qpackage.ml
qptypes_generator.ml
Qputils.ml
Range.ml
Range.mli
README_qp_edit.rst qp_edit fails better 2014-11-12 17:17:44 +01:00
README.rst
Symmetry.ml Cleaning 2014-10-27 01:14:18 +01:00
Symmetry.mli
test_atom.ml Added qp_print.ml 2014-10-07 19:33:11 +02:00
test_basis.ml
test_bitlist.ml
test_determinants.ml Determinants check the nb of alpha and beta electrons 2014-11-04 00:10:17 +01:00
test_elements.ml
test_excitation.ml
test_gto.ml Improved AO basis printing 2014-10-26 12:46:17 +01:00
test_mo_label.ml
test_molecule.ml Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
test_point3d.ml Added qp_print.ml 2014-10-07 19:33:11 +02:00
To_md5.ml
Units.ml
Units.mli

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

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

All executables start with `qp_` and all tests start with `test_`. Modules
file names start with a capital letter.

Info on how to extend the `qp_edit` tool is given in
`README_qp_edit.rst <https://github.com/LCPQ/quantum_package/blob/master/ocaml/README_qp_edit.rst>`_.