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qp2/ocaml
History
Anthony Scemama 4dde03bf38 Allow negative charges in qp_create_ezfio
2019-11-26 14:27:48 +01:00
..
tests Initial commit 2019-01-25 11:39:31 +01:00
_tags Merge Master (#69) 2019-10-21 16:45:00 +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
Atom.ml Removing Core 2019-03-13 14:08:02 +01:00
Atom.mli Initial commit 2019-01-25 11:39:31 +01:00
Basis.ml Initial commit 2019-01-25 11:39:31 +01:00
Basis.mli Initial commit 2019-01-25 11:39:31 +01:00
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 Merge Master (#69) 2019-10-21 16:45:00 +02:00
Bitlist.mli Merge Master (#69) 2019-10-21 16:45:00 +02:00
c_bindings.c Develop (#15) 2019-03-07 16:29:06 +01:00
Charge.ml Removing Core 2019-03-13 14:08:02 +01:00
Charge.mli Initial commit 2019-01-25 11:39:31 +01:00
Command_line.ml Initial commit 2019-01-25 11:39:31 +01:00
Command_line.mli Initial commit 2019-01-25 11:39:31 +01:00
create_git_sha1.sh Removing Core 2019-03-13 14:08:02 +01:00
Determinant.ml Merge Master (#69) 2019-10-21 16:45:00 +02:00
Determinant.mli Merge Master (#69) 2019-10-21 16:45:00 +02:00
element_create_db.ml Removed unused variable 2019-05-27 12:08:31 +02:00
Element.ml Updated atomic data 2019-05-28 11:42:36 +02:00
Element.mli Updated atomic data 2019-05-28 11:42:36 +02:00
Excitation.ml Removing Core 2019-03-13 14:08:02 +01:00
Excitation.mli Initial commit 2019-01-25 11:39:31 +01:00
Gamess.ml Removed core 2019-03-13 15:49:57 +01:00
GaussianPrimitive.ml Removing Core 2019-03-13 14:08:02 +01:00
Generic_input_of_rst.ml Removing Core 2019-03-13 14:08:02 +01:00
Gto.ml Initial commit 2019-01-25 11:39:31 +01:00
Gto.mli Initial commit 2019-01-25 11:39:31 +01:00
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 Removed core 2019-03-13 15:49:57 +01:00
Input_bitmasks.ml removed generators bitmaks, and casscf with not continuous orbital windows is working 2019-10-24 19:02:42 +02:00
Input_determinants_by_hand.ml Merge alors 2019-10-24 13:56:53 +02:00
Input_electrons.ml Removed core 2019-03-13 15:49:57 +01:00
Input_mo_basis.ml Merge Master (#69) 2019-10-21 16:45:00 +02:00
Input_nuclei_by_hand.ml Merge alors 2019-10-24 13:56:53 +02:00
Input.ml Removed core 2019-03-13 15:49:57 +01:00
Io_ext.ml Initial commit 2019-01-25 11:39:31 +01:00
Long_basis.ml Initial commit 2019-01-25 11:39:31 +01:00
Long_basis.mli Initial commit 2019-01-25 11:39:31 +01:00
Makefile Update EZFIO 2019-10-27 23:48:25 +01:00
Message_lexer.mll Initial commit 2019-01-25 11:39:31 +01:00
Message.ml Removing Core 2019-03-13 14:08:02 +01:00
MO_class.ml Removed Core from qp_create_ezfio.ml 2019-03-13 11:35:21 +01:00
MO_class.mli Initial commit 2019-01-25 11:39:31 +01:00
MO_label.ml added MCSCF type (for PETER) 2019-04-11 17:04:49 +02:00
MO_label.mli updated MO_label.mli 2019-04-17 17:32:07 +02:00
Molecule.ml Removed core 2019-03-13 15:49:57 +01:00
Molecule.mli Initial commit 2019-01-25 11:39:31 +01:00
Multiplicity.ml Removing Core 2019-03-13 14:08:02 +01:00
Multiplicity.mli Initial commit 2019-01-25 11:39:31 +01:00
myocamlbuild.ml Develop (#15) 2019-03-07 16:29:06 +01:00
Point3d.ml Removed Core from qp_create_ezfio.ml 2019-03-13 11:35:21 +01:00
Point3d.mli Initial commit 2019-01-25 11:39:31 +01:00
Primitive.mli Initial commit 2019-01-25 11:39:31 +01:00
Progress_bar.ml Removing Core 2019-03-13 14:08:02 +01:00
Pseudo.ml Removing Core 2019-03-13 14:08:02 +01:00
qp_create_ezfio.ml Allow negative charges in qp_create_ezfio 2019-11-26 14:27:48 +01:00
qp_print_basis.ml Merge Master (#69) 2019-10-21 16:45:00 +02:00
qp_run.ml Removed Core from qp_run 2019-03-13 14:44:21 +01:00
qp_set_mo_class.ml removed generators bitmaks, and casscf with not continuous orbital windows is working 2019-10-24 19:02:42 +02:00
qp_tunnel.ml Merge Master (#69) 2019-10-21 16:45:00 +02:00
Qpackage.ml Removing Core 2019-03-13 14:08:02 +01:00
qptypes_generator.ml removed generators bitmaks, and casscf with not continuous orbital windows is working 2019-10-24 19:02:42 +02:00
Qputils.ml Removed core 2019-03-13 15:49:57 +01:00
Queuing_system.ml Removed core 2019-03-13 15:49:57 +01:00
Queuing_system.mli Initial commit 2019-01-25 11:39:31 +01:00
Range.ml Initial commit 2019-01-25 11:39:31 +01:00
Range.mli Initial commit 2019-01-25 11:39:31 +01:00
README_qp_edit.rst Initial commit 2019-01-25 11:39:31 +01:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00
String_ext.ml Removed core 2019-03-13 15:49:57 +01:00
Symmetry.ml Initial commit 2019-01-25 11:39:31 +01:00
Symmetry.mli Initial commit 2019-01-25 11:39:31 +01:00
TaskServer.ml Removing Core 2019-03-13 14:08:02 +01:00
TaskServer.mli Develop (#15) 2019-03-07 16:29:06 +01:00
To_md5.ml Initial commit 2019-01-25 11:39:31 +01:00
Units.ml Initial commit 2019-01-25 11:39:31 +01:00
Units.mli Initial commit 2019-01-25 11:39:31 +01:00
Zmatrix.ml Initial commit 2019-01-25 11:39:31 +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>`_.