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eb15a392be
quantum_package/ocaml
History
Anthony Scemama eb15a392be No more davidson on clients
2016-08-01 23:08:22 +02:00
..
_tags
.merlin Changed ao_coef to ao_coef_normalized_ordered 2015-04-25 01:10:02 +02:00
Address.ml
Atom.ml Auto-generation of libint required files 2016-03-22 13:28:03 +01:00
Atom.mli
Basis.ml
Basis.mli
Bit.ml
Bit.mli
Bitlist.ml
Bitlist.mli
Charge.ml
Charge.mli
create_git_sha1.sh
Determinant.ml
Determinant.mli
Element.ml
Element.mli Periodic table up to Xe 2016-07-04 18:25:22 +02:00
Excitation.ml
Excitation.mli Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Generic_input_of_rst.ml
Gto.ml
Gto.mli
Id.ml
Input_ao_basis.ml
Input_bi_integrals.ml
Input_bitmasks.ml Changed bitmask_reference to bitmask_cas 2015-03-02 12:06:31 +01:00
Input_determinants_by_hand.ml
Input_electrons.ml Improved qp_edit 2014-11-27 23:05:26 +01:00
Input_mo_basis.ml
Input_nuclei.ml
Input.ml
Long_basis.ml
Long_basis.mli
Makefile
Message.ml Almost working 2016-08-01 17:34:36 +02:00
MO_class.ml
MO_class.mli
MO_label.ml
MO_label.mli
Molecule.ml
Molecule.mli
Multiplicity.ml
Multiplicity.mli
Point3d.ml Option to add automatically dummy basis functions 2015-11-17 22:25:26 +01:00
Point3d.mli Option to add automatically dummy basis functions 2015-11-17 22:25:26 +01:00
Primitive.ml
Primitive.mli
Progress_bar.ml Distributed PT2 2016-02-19 00:20:28 +01:00
Pseudo.ml
qp_basis_clean.ml
qp_create_ezfio_from_xyz.ml
qp_print_basis.ml
qp_print.ml
qp_run.ml
qp_set_ddci.ml
qp_set_mo_class.ml
Qpackage.ml
qptypes_generator.ml
Qputils.ml
Queuing_system.ml
Range.ml Added s-expressions (sexplib) 2014-10-25 21:24:21 +02:00
Range.mli
README_qp_edit.rst qp_edit fails better 2014-11-12 17:17:44 +01:00
README.rst
Symmetry.ml
Symmetry.mli
TaskServer.ml No more davidson on clients 2016-08-01 23:08:22 +02:00
TaskServer.mli
test_atom.ml Added qp_print.ml 2014-10-07 19:33:11 +02:00
test_basis.ml Now ocaml compiles again 2014-11-12 21:58:13 +01:00
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 Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
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 Task Server 2015-12-07 22:05:41 +01:00
test_task_server.py
To_md5.ml
Units.ml
Units.mli Cleaning 2014-10-27 01:14:18 +01:00

README.rst 

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