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quantum_package/ocaml
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_tags
.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
Atom.mli Auto-generation of libint required files 2016-03-22 13:28:03 +01:00
Basis.ml
Basis.mli
Bit.ml
Bit.mli
Bitlist.ml
Bitlist.mli
Charge.ml
Charge.mli
create_git_sha1.sh
Determinant.ml Strating to remove Core 2017-08-18 19:43:52 +02:00
Determinant.mli
element_create_db.ml
Element.ml
Element.mli
Excitation.ml Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Excitation.mli
Gamess.ml
GaussianPrimitive.ml Format in pseudo 2017-12-01 13:27:34 +01:00
Generic_input_of_rst.ml
Gto.ml
Gto.mli Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Id.ml
Id.mli
Input_ao_basis.ml Fixed OCaml 2017-09-13 20:44:12 +02:00
Input_bi_integrals.ml
Input_bitmasks.ml
Input_determinants_by_hand.ml State-average weights and Zsh fix 2017-12-21 22:59:27 +01:00
Input_electrons.ml Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Input_mo_basis.ml
Input_nuclei_by_hand.ml
Input.ml
Io_ext.ml
Long_basis.ml
Long_basis.mli Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Makefile Fixed last merge (#217) 2017-12-19 13:48:21 +01:00
Message_lexer.mll
Message.ml
MO_class.ml
MO_class.mli
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
Molecule.mli
Multiplicity.ml
Multiplicity.mli Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
Point3d.ml
Point3d.mli
Primitive.mli
Progress_bar.ml
Pseudo.ml
qp_basis_clean.ml
qp_create_ezfio_from_xyz.ml
qp_create_guess.ml
qp_find_pi_space.ml Fix for #227 (#228) 2018-01-22 02:45:17 +01:00
qp_overlap_of_wf.ml
qp_print_basis.ml
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
Qpackage.ml
qptypes_generator.ml
Qputils.ml Strating to remove Core 2017-08-18 19:43:52 +02:00
Queuing_system.ml Queuing_system.ml pops from the back and adds to the front 2016-10-17 17:40:51 +02:00
Queuing_system.mli
Range.ml Strating to remove Core 2017-08-18 19:43:52 +02:00
Range.mli
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
Symmetry.ml
Symmetry.mli Modified for ocaml 4.04 2017-08-18 18:28:33 +02:00
TaskServer.ml
TaskServer.mli
test_atom.ml
test_basis.ml
test_bitlist.ml A lot of cleaning. Removed CIS_dressed. 2015-01-15 14:00:00 +01:00
test_determinants.ml
test_elements.ml
test_excitation.ml Changing qp_set_mo_class.ml. Not finished yet 2014-09-16 18:58:42 +02:00
test_gto.ml
test_message.ml
test_mo_label.ml pretty printing of MOs 2014-10-29 16:56:16 +01:00
test_molecule.ml
test_point3d.ml Added qp_print.ml 2014-10-07 19:33:11 +02:00
test_pseudo.ml
test_queuing_system.ml
test_symmetry.ml Strating to remove Core 2017-08-18 19:43:52 +02:00
test_task_server.ml Strating to remove Core 2017-08-18 19:43:52 +02:00
test_task_server.py
To_md5.ml
Units.ml
Units.mli
Zmatrix.ml

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>`_.