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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-27 12:57:24 +02:00
qp2/ocaml
2023-06-11 12:01:33 +02:00
..
tests
_tags
.merlin
Address.ml
Angmom.ml
Angmom.mli Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Atom.ml
Atom.mli
Basis.ml
Basis.mli
Bit.ml Removing Core 2019-03-13 14:08:02 +01:00
Bit.mli
Bitlist.ml
Bitlist.mli Merge Master (#69) 2019-10-21 16:45:00 +02:00
c_bindings.c
Charge.ml Removing Core 2019-03-13 14:08:02 +01:00
Charge.mli
Command_line.ml OCaml code modernization 2023-02-07 16:11:25 +01:00
Command_line.mli
create_git_sha1.sh
Determinant.ml
Determinant.mli
element_create_db.ml Removed unused variable 2019-03-20 13:45:25 +01:00
Element.ml
Element.mli
Excitation.ml Removing Core 2019-03-13 14:08:02 +01:00
Excitation.mli
Gamess.ml
GaussianPrimitive.ml Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Generic_input_of_rst.ml
Gto.ml Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Gto.mli
Id.ml
Id.mli
Input_ao_basis.ml
Input_bitmasks.ml
Input_determinants_by_hand.ml
Input_electrons.ml
Input_mo_basis.ml Fixes for numerical orbitals in qp_import 2023-05-30 22:08:40 +02:00
Input_nuclei_by_hand.ml
Input.ml
Io_ext.ml
Long_basis.ml
Long_basis.mli Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Makefile
Message_lexer.mll Initial commit 2019-01-25 11:39:31 +01:00
Message.ml OCaml code modernization 2023-02-07 16:11:25 +01:00
MO_class.ml
MO_class.mli
MO_label.ml
MO_label.mli updated MO_label.mli 2019-04-17 17:32:07 +02:00
Molecule.ml OCaml code modernization 2023-02-07 16:11:25 +01:00
Molecule.mli Initial commit 2019-01-25 11:39:31 +01:00
Multiplicity.ml
Multiplicity.mli Initial commit 2019-01-25 11:39:31 +01:00
myocamlbuild.ml
Point3d.ml
Point3d.mli Initial commit 2019-01-25 11:39:31 +01:00
Primitive.mli
Progress_bar.ml
Pseudo.ml
qp_create_ezfio.ml allow no basis set 2023-05-10 15:05:18 +02:00
qp_print_basis.ml
qp_run.ml Choose a port number based on PID 2023-06-11 12:01:33 +02:00
qp_set_mo_class.ml
qp_tunnel.ml
Qpackage.ml Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
qptypes_generator.ml
Qputils.ml
Queuing_system.ml
Queuing_system.mli
Range.ml
Range.mli
README_qp_edit.rst
README.rst
String_ext.ml Removed core 2019-03-13 15:49:57 +01:00
TaskServer.ml
TaskServer.mli
To_md5.ml Removed Cryptokit 2023-02-24 18:05:45 +01:00
Units.ml
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>`_.