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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-25 20:27:49 +02:00
QuantumPackage/ocaml
2022-09-30 16:22:18 +02:00
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tests
_tags Faster determinants in OCaml 2019-08-22 01:03:08 +02:00
.merlin Added qp_tunnel 2019-06-15 00:43:09 +02:00
Address.ml Initial commit 2019-01-25 11:39:31 +01:00
Angmom.ml
Angmom.mli Changed Symmetry into Angmom in OCaml 2021-05-21 16:42:48 +02:00
Atom.ml
Atom.mli
Basis.ml Initial commit 2019-01-25 11:39:31 +01:00
Basis.mli
Bit.ml Removing Core 2019-03-13 14:08:02 +01:00
Bit.mli Initial commit 2019-01-25 11:39:31 +01:00
Bitlist.ml
Bitlist.mli
c_bindings.c
Charge.ml
Charge.mli
Command_line.ml
Command_line.mli
create_git_sha1.sh Removing Core 2019-03-13 14:08:02 +01:00
Determinant.ml
Determinant.mli Faster determinants in OCaml 2019-08-22 01:03:08 +02:00
element_create_db.ml
Element.ml
Element.mli
Excitation.ml
Excitation.mli
Gamess.ml Removed core 2019-03-13 15:49:57 +01:00
GaussianPrimitive.ml
Generic_input_of_rst.ml
Gto.ml
Gto.mli
Id.ml Initial commit 2019-01-25 11:39:31 +01:00
Id.mli Initial commit 2019-01-25 11:39:31 +01:00
Input_ao_basis.ml
Input_ao_two_e_eff_pot.ml
Input_bi_ortho_mos.ml forked v 2022-07-05 01:17:43 +02:00
Input_bitmasks.ml removed generators bitmaks, and casscf with not continuous orbital windows is working 2019-10-24 19:02:42 +02:00
Input_cassd.ml
Input_cipsi_deb.ml
Input_determinants_by_hand.ml
Input_electrons.ml
Input_mo_basis.ml Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
Input_nuclei_by_hand.ml Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
Input_tc_h_clean.ml forked v 2022-07-05 01:17:43 +02:00
Input_tc_scf.ml forked v 2022-07-05 01:17:43 +02:00
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
Message.ml
MO_class.ml Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
MO_class.mli Initial commit 2019-01-25 11:39:31 +01:00
MO_label.ml
MO_label.mli updated MO_label.mli 2019-04-17 17:32:07 +02:00
Molecule.ml
Molecule.mli
Multiplicity.ml
Multiplicity.mli
myocamlbuild.ml
Point3d.ml
Point3d.mli Initial commit 2019-01-25 11:39:31 +01:00
Primitive.mli
Progress_bar.ml
Pseudo.ml Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
qp_create_ezfio.ml
qp_print_basis.ml
qp_run.ml
qp_set_mo_class.ml removed warnings in ocaml 2019-11-19 18:17:50 +01:00
qp_tunnel.ml forked v 2022-07-05 01:17:43 +02:00
Qpackage.ml Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
qptypes_generator.ml
Qputils.ml
Queuing_system.ml Removed core 2019-03-13 15:49:57 +01:00
Queuing_system.mli
Range.ml Initial commit 2019-01-25 11:39:31 +01:00
Range.mli
README_qp_edit.rst
README.rst Initial commit 2019-01-25 11:39:31 +01:00
String_ext.ml
TaskServer.ml
TaskServer.mli
To_md5.ml
Units.ml
Units.mli
Zmatrix.ml Initial commit 2019-01-25 11:39:31 +01:00

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