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quantum_package/ocaml
History
Anthony Scemama 2d493fe9c0 MRCC Manu
2015-09-08 15:29:05 +02:00
..
_tags
Prepare for documentation
2014-10-27 01:23:04 +01:00
.gitignore
i_H_j_phase_out missing in previous commit
2015-07-28 18:57:43 +02:00
.merlin
Changed ao_coef to ao_coef_normalized_ordered
2015-04-25 01:10:02 +02:00
Atom.ml
Introduces Rst_string type
2014-10-29 22:13:03 +01:00
Atom.mli
Added lots of mli files for better error messages
2014-10-26 17:35:39 +01:00
Basis.ml
Working on qp_edit
2014-10-29 00:12:45 +01:00
Basis.mli
Added lots of mli files for better error messages
2014-10-26 17:35:39 +01:00
Bit.ml
Added lots of mli files for better error messages
2014-10-26 17:35:39 +01:00
Bit.mli
Added lots of mli files for better error messages
2014-10-26 17:35:39 +01:00
Bitlist.ml
Determinants are read from rst file
2014-11-03 15:37:02 +01:00
Bitlist.mli
Determinants are read from rst file
2014-11-03 15:37:02 +01:00
Charge.ml
Added s-expressions (sexplib)
2014-10-25 21:24:21 +02:00
Charge.mli
Added lots of mli files for better error messages
2014-10-26 17:35:39 +01:00
Determinant.ml
Write electrons with qp_edit
2014-11-04 00:39:10 +01:00
Determinant.mli
Determinants check the nb of alpha and beta electrons
2014-11-04 00:10:17 +01:00
Element.ml
Added lots of mli files for better error messages
2014-10-26 17:35:39 +01:00
Element.mli
Added lots of mli files for better error messages
2014-10-26 17:35:39 +01:00
Excitation.ml
Added lots of mli files for better error messages
2014-10-26 17:35:39 +01:00
Excitation.mli
Added lots of mli files for better error messages
2014-10-26 17:35:39 +01:00
Generic_input_of_rst.ml
Now ocaml compiles again
2014-11-12 21:58:13 +01:00
Gto.ml
Corrected bug with D in doubles in basis files
2014-12-09 22:17:46 +01:00
Gto.mli
Added lots of mli files for better error messages
2014-10-26 17:35:39 +01:00
Input_ao_basis.ml
save energy in ezfio
2015-01-06 19:12:17 +01:00
Input_bi_integrals.ml
Improved qp_edit
2014-11-27 23:05:26 +01:00
Input_bitmasks.ml
Changed bitmask_reference to bitmask_cas
2015-03-02 12:06:31 +01:00
Input_determinants_by_hand.ml
Add EZFIO.cfg in determinants
2015-04-20 15:20:38 +02:00
Input_electrons.ml
Improved qp_edit
2014-11-27 23:05:26 +01:00
Input_mo_basis.ml
Ocaml default on multiple files
2015-03-26 18:24:40 +01:00
Input_nuclei.ml
Improved qp_edit
2014-11-27 23:05:26 +01:00
Input.ml
Merge pull request #10 from TApplencourt/master
2015-04-21 18:00:32 +02:00
Long_basis.ml
Added lots of mli files for better error messages
2014-10-26 17:35:39 +01:00
Long_basis.mli
Improved AO basis printing
2014-10-26 12:46:17 +01:00
Makefile
Fixe makefile for the ocaml to always update executable list
2015-07-02 10:08:04 +02:00
MO_class.ml
Added s-expressions (sexplib)
2014-10-25 21:24:21 +02:00
MO_class.mli
Added lots of mli files for better error messages
2014-10-26 17:35:39 +01:00
MO_label.ml
Added MD5 key in AOs for check in MOs
2014-12-26 00:17:34 +01:00
MO_label.mli
Determinants are read from rst file
2014-11-03 15:37:02 +01:00
Molecule.ml
Less EZFIO I/O
2014-10-30 16:26:31 +01:00
Molecule.mli
Added lots of mli files for better error messages
2014-10-26 17:35:39 +01:00
Multiplicity.ml
Added s-expressions (sexplib)
2014-10-25 21:24:21 +02:00
Multiplicity.mli
Added lots of mli files for better error messages
2014-10-26 17:35:39 +01:00
Point3d.ml
Printing of xyz in qp_edit
2014-10-29 18:55:31 +01:00
Point3d.mli
Added lots of mli files for better error messages
2014-10-26 17:35:39 +01:00
Primitive.ml
Cleaning
2014-10-27 01:14:18 +01:00
Primitive.mli
Cleaning
2014-10-27 01:14:18 +01:00
qp_basis_clean.ml
Added qp_basis_clean.ml
2014-12-11 00:54:19 +01:00
qp_create_ezfio_from_xyz.ml
MRCC Manu
2015-09-08 15:29:05 +02:00
qp_print.ml
Improved qp_edit
2014-11-27 23:05:26 +01:00
qp_run.ml
Solved problem with lowercases
2015-04-07 10:17:38 +02:00
qp_set_ddci.ml
Changed bitmask_reference to bitmask_cas
2015-03-02 12:06:31 +01:00
qp_set_mo_class.ml
Changed bitmask_reference to bitmask_cas
2015-03-02 12:06:31 +01:00
Qpackage.ml
Little changes
2015-06-11 16:25:35 +02:00
qptypes_generator.ml
Lowercase in ocaml
2015-07-24 11:23:54 +02:00
Qputils.ml
Improved AO basis printing
2014-10-26 12:46:17 +01:00
Range.ml
Added s-expressions (sexplib)
2014-10-25 21:24:21 +02:00
Range.mli
Cleaning
2014-10-27 01:14:18 +01:00
README_qp_edit.rst
qp_edit fails better
2014-11-12 17:17:44 +01:00
README.rst
Link in ocaml/README.rst
2014-11-12 11:27:03 +01:00
Symmetry.ml
Cleaning
2014-10-27 01:14:18 +01:00
Symmetry.mli
Cleaning
2014-10-27 01:14:18 +01:00
test_atom.ml
Added qp_print.ml
2014-10-07 19:33:11 +02:00
test_basis.ml
Now ocaml compiles again
2014-11-12 21:58:13 +01:00
test_bitlist.ml
A lot of cleaning. Removed CIS_dressed.
2015-01-15 14:00:00 +01:00
test_determinants.ml
Determinants check the nb of alpha and beta electrons
2014-11-04 00:10:17 +01:00
test_elements.ml
Added lots of mli files for better error messages
2014-10-26 17:35:39 +01:00
test_excitation.ml
Changing qp_set_mo_class.ml. Not finished yet
2014-09-16 18:58:42 +02:00
test_gto.ml
Improved AO basis printing
2014-10-26 12:46:17 +01:00
test_mo_label.ml
pretty printing of MOs
2014-10-29 16:56:16 +01:00
test_molecule.ml
Added lots of mli files for better error messages
2014-10-26 17:35:39 +01:00
test_point3d.ml
Added qp_print.ml
2014-10-07 19:33:11 +02:00
To_md5.ml
Forgot To_md5.ml in previous commits
2014-10-27 22:00:36 +01:00
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

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>`_.