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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00
quantum_package/ocaml
2017-06-13 13:25:33 +02:00
..
_tags
.merlin Changed ao_coef to ao_coef_normalized_ordered 2015-04-25 01:10:02 +02:00
Address.ml Parallelized psi_energy 2017-05-17 21:23:03 +02:00
Atom.ml Auto-generation of libint required files 2016-03-22 13:28:03 +01:00
Atom.mli
Basis.ml Wf analyzis 2016-12-19 13:27:16 +01:00
Basis.mli
Bit.ml Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Bit.mli Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Bitlist.ml
Bitlist.mli
Charge.ml
Charge.mli
create_git_sha1.sh
Determinant.ml
Determinant.mli
Element.ml
Element.mli
Excitation.ml
Excitation.mli
Gamess.ml
GaussianPrimitive.ml
Generic_input_of_rst.ml
Gto.ml Changed Primitive.ml into GaussianPrimitive.ml 2017-05-31 23:47:18 +02:00
Gto.mli Changed Primitive.ml into GaussianPrimitive.ml 2017-05-31 23:47:18 +02:00
Id.ml
Id.mli Removed core from queuing_system 2016-10-13 12:32:22 +02:00
Input_ao_basis.ml
Input_bi_integrals.ml
Input_bitmasks.ml
Input_determinants_by_hand.ml
Input_electrons.ml
Input_mo_basis.ml
Input_nuclei_by_hand.ml
Input.ml
Long_basis.ml
Long_basis.mli
Makefile
Message_lexer.mll
Message.ml
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
Multiplicity.mli
Point3d.ml
Point3d.mli
Primitive.mli
Progress_bar.ml
Pseudo.ml
qp_basis_clean.ml
qp_create_ezfio_from_xyz.ml
qp_create_guess.ml
qp_overlap_of_wf.ml
qp_print_basis.ml
qp_print.ml
qp_run.ml
qp_set_mo_class.ml
Qpackage.ml
qptypes_generator.ml
Qputils.ml
Queuing_system.ml
Queuing_system.mli
Range.ml
Range.mli
README_qp_edit.rst
README.rst Link in ocaml/README.rst 2014-11-12 11:27:03 +01:00
Symmetry.ml
Symmetry.mli
TaskServer.ml
TaskServer.mli
test_atom.ml
test_basis.ml
test_bitlist.ml
test_determinants.ml
test_elements.ml
test_excitation.ml
test_gto.ml
test_message.ml
test_mo_label.ml
test_molecule.ml
test_point3d.ml
test_pseudo.ml
test_queuing_system.ml
test_symmetry.ml
test_task_server.ml
test_task_server.py Distributed PT2 2016-02-19 00:20:28 +01:00
To_md5.ml
Units.ml Added qp_print.ml 2014-10-07 19:33:11 +02:00
Units.mli
Zmatrix.ml

===============
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>`_.