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quantum_package/ocaml
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Anthony Scemama 5b6067ea2f Cleaning plugins
2018-10-19 11:32:58 +02:00
..
tests Cleaning plugins 2018-10-19 11:32:58 +02:00
_tags Changes for OCaml zmq-5.0 2018-05-09 11:31:32 +02:00
.merlin Changed ao_coef to ao_coef_normalized_ordered 2015-04-25 01:10:02 +02:00
Address.ml Strating to remove Core 2017-08-18 19:43:52 +02:00
Atom.ml Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Atom.mli Auto-generation of libint required files 2016-03-22 13:28:03 +01:00
Basis.ml Strating to remove Core 2017-08-18 19:43:52 +02:00
Basis.mli Wf analyzis 2016-12-19 13:27:16 +01:00
Bit.ml Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Bit.mli Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Bitlist.ml Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Bitlist.mli Only 10k determinants max in qp_edit 2016-02-22 23:33:30 +01:00
Charge.ml Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Charge.mli Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
create_git_sha1.sh Updated Git.ml 2017-09-01 14:34:53 +02:00
Determinant.ml Strating to remove Core 2017-08-18 19:43:52 +02:00
Determinant.mli Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
element_create_db.ml Fixes #211 2017-12-19 09:59:46 +01:00
Element.ml Fixes #211 2017-12-19 09:59:46 +01:00
Element.mli Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Excitation.ml Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Excitation.mli Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Gamess.ml Updated OCaml 2018-10-17 19:27:58 +02:00
GaussianPrimitive.ml Format in pseudo 2017-12-01 13:27:34 +01:00
Generic_input_of_rst.ml Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Gto.ml Correct end of line in basis file 2017-12-29 16:06:35 +01:00
Gto.mli Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Id.ml Removed core from queuing_system 2016-10-13 12:32:22 +02:00
Id.mli Removed core from queuing_system 2016-10-13 12:32:22 +02:00
Input_ao_basis.ml Updated OCaml 2018-10-17 19:27:58 +02:00
Input_bi_integrals.ml Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Input_bitmasks.ml Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Input_determinants_by_hand.ml Fixed state_average_weight.gz different from array 2018-02-15 12:00:45 +01:00
Input_electrons.ml Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Input_mo_basis.ml Updated OCaml 2018-10-17 19:27:58 +02:00
Input_nuclei_by_hand.ml Updated OCaml 2018-10-17 19:27:58 +02:00
Input.ml Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Io_ext.ml Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Long_basis.ml Strating to remove Core 2017-08-18 19:43:52 +02:00
Long_basis.mli Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Makefile EZFIO file in Bk 2018-06-27 15:42:44 +02:00
Message_lexer.mll Control in put/get 2017-11-29 13:53:24 +01:00
Message.ml Control in put/get 2017-11-29 13:53:24 +01:00
MO_class.ml Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
MO_class.mli Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
MO_label.ml Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
MO_label.mli Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Molecule.ml Updated OCaml 2018-10-17 19:27:58 +02:00
Molecule.mli Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Multiplicity.ml Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Multiplicity.mli Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
myocamlbuild.ml Barycentric energy 2018-04-12 15:29:44 +02:00
Point3d.ml Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Point3d.mli Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Primitive.mli Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Progress_bar.ml Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Pseudo.ml Format in pseudo 2017-12-01 13:27:34 +01:00
qp_basis_clean.ml Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
qp_create_ezfio_from_xyz.ml Updated OCaml 2018-10-17 19:27:58 +02:00
qp_create_guess.ml Fix for #227 (#228) 2018-01-22 02:45:17 +01:00
qp_find_pi_space.ml Updated OCaml 2018-10-17 19:27:58 +02:00
qp_overlap_of_wf.ml Updated OCaml 2018-10-17 19:27:58 +02:00
qp_print_basis.ml Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
qp_print.ml Fix for #227 (#228) 2018-01-22 02:45:17 +01:00
qp_run.ml Changes for OCaml zmq-5.0 2018-05-09 11:31:32 +02:00
qp_set_mo_class.ml Fix for #227 (#228) 2018-01-22 02:45:17 +01:00
Qpackage.ml Updated OCaml 2018-10-17 19:27:58 +02:00
qptypes_generator.ml Occupation numbers in EZFIO 2018-06-19 11:14:44 +02:00
Qputils.ml Strating to remove Core 2017-08-18 19:43:52 +02:00
Queuing_system.ml Updated OCaml 2018-10-17 19:27:58 +02:00
Queuing_system.mli Queuing_system.ml pops from the back and adds to the front 2016-10-17 17:40:51 +02:00
Range.ml Strating to remove Core 2017-08-18 19:43:52 +02:00
Range.mli Strating to remove Core 2017-08-18 19:43:52 +02:00
README_qp_edit.rst Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
README.rst Typo 2017-07-11 07:18:59 +02:00
String_ext.ml Strating to remove Core 2017-08-18 19:43:52 +02:00
Symmetry.ml Allow lowercase in symmetries 2018-05-24 22:53:59 +02:00
Symmetry.mli Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
TaskServer.ml Fixed selection 2018-06-25 14:18:46 +02:00
TaskServer.mli Changes for OCaml zmq-5.0 2018-05-09 12:22:54 +02:00
To_md5.ml Strating to remove Core 2017-08-18 19:43:52 +02:00
Units.ml Added qp_print.ml 2014-10-07 19:33:11 +02:00
Units.mli Cleaning 2014-10-27 01:14:18 +01:00
Zmatrix.ml Minor changes 2018-01-05 15:31:08 +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>`_.