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qp2/ocaml
History
Anthony Scemama 347e918a4a Add print_ci_vector in tools (#11) 
* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver
2019-03-04 10:40:50 -06:00
..
tests Initial commit 2019-01-25 11:39:31 +01:00
_tags Add print_ci_vector in tools (#11) 2019-03-04 10:40:50 -06:00
.gitignore Fixed energies of non-expected s2 (#9) 2019-02-22 17:59:19 +01:00
.merlin Initial commit 2019-01-25 11:39:31 +01:00
Address.ml Initial commit 2019-01-25 11:39:31 +01:00
Atom.ml Initial commit 2019-01-25 11:39:31 +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 Initial commit 2019-01-25 11:39:31 +01:00
Bit.mli Initial commit 2019-01-25 11:39:31 +01:00
Bitlist.ml Initial commit 2019-01-25 11:39:31 +01:00
Bitlist.mli Initial commit 2019-01-25 11:39:31 +01:00
c_bindings.c Add print_ci_vector in tools (#11) 2019-03-04 10:40:50 -06:00
Charge.ml Initial commit 2019-01-25 11:39:31 +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
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create_git_sha1.sh Initial commit 2019-01-25 11:39:31 +01:00
Determinant.ml Initial commit 2019-01-25 11:39:31 +01:00
Determinant.mli Initial commit 2019-01-25 11:39:31 +01:00
element_create_db.ml Initial commit 2019-01-25 11:39:31 +01:00
Element.ml Initial commit 2019-01-25 11:39:31 +01:00
Element.mli Initial commit 2019-01-25 11:39:31 +01:00
Excitation.ml Initial commit 2019-01-25 11:39:31 +01:00
Excitation.mli Initial commit 2019-01-25 11:39:31 +01:00
Gamess.ml Initial commit 2019-01-25 11:39:31 +01:00
GaussianPrimitive.ml Initial commit 2019-01-25 11:39:31 +01:00
Generic_input_of_rst.ml Initial commit 2019-01-25 11:39:31 +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 Initial commit 2019-01-25 11:39:31 +01:00
Input_bi_integrals.ml Initial commit 2019-01-25 11:39:31 +01:00
Input_bitmasks.ml Initial commit 2019-01-25 11:39:31 +01:00
Input_determinants_by_hand.ml Initial commit 2019-01-25 11:39:31 +01:00
Input_electrons.ml Initial commit 2019-01-25 11:39:31 +01:00
Input_mo_basis.ml Initial commit 2019-01-25 11:39:31 +01:00
Input_nuclei_by_hand.ml Initial commit 2019-01-25 11:39:31 +01:00
Input.ml Initial commit 2019-01-25 11:39:31 +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 Initial commit 2019-01-25 11:39:31 +01:00
Message_lexer.mll Initial commit 2019-01-25 11:39:31 +01:00
Message.ml Initial commit 2019-01-25 11:39:31 +01:00
MO_class.ml Initial commit 2019-01-25 11:39:31 +01:00
MO_class.mli Initial commit 2019-01-25 11:39:31 +01:00
MO_label.ml Initial commit 2019-01-25 11:39:31 +01:00
MO_label.mli Initial commit 2019-01-25 11:39:31 +01:00
Molecule.ml Initial commit 2019-01-25 11:39:31 +01:00
Molecule.mli Initial commit 2019-01-25 11:39:31 +01:00
Multiplicity.ml Initial commit 2019-01-25 11:39:31 +01:00
Multiplicity.mli Initial commit 2019-01-25 11:39:31 +01:00
myocamlbuild.ml Add print_ci_vector in tools (#11) 2019-03-04 10:40:50 -06:00
Point3d.ml Initial commit 2019-01-25 11:39:31 +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 Initial commit 2019-01-25 11:39:31 +01:00
Pseudo.ml Initial commit 2019-01-25 11:39:31 +01:00
qp_create_ezfio.ml Initial commit 2019-01-25 11:39:31 +01:00
qp_print_basis.ml Add print_ci_vector in tools (#11) 2019-03-04 10:40:50 -06:00
qp_run.ml Initial commit 2019-01-25 11:39:31 +01:00
qp_set_mo_class.ml Add print_ci_vector in tools (#11) 2019-03-04 10:40:50 -06:00
Qpackage.ml Initial commit 2019-01-25 11:39:31 +01:00
qptypes_generator.ml Initial commit 2019-01-25 11:39:31 +01:00
Qputils.ml Initial commit 2019-01-25 11:39:31 +01:00
Queuing_system.ml Initial commit 2019-01-25 11:39:31 +01:00
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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 Initial commit 2019-01-25 11:39:31 +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 Add print_ci_vector in tools (#11) 2019-03-04 10:40:50 -06:00
TaskServer.mli Add print_ci_vector in tools (#11) 2019-03-04 10:40:50 -06:00
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>`_.