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quantum_package/ocaml
History
Anthony Scemama ccf7f5a741 Corrected bug with multiple basis sets
2015-11-22 15:18:51 +01:00
..
_tags Prepare for documentation 2014-10-27 01:23:04 +01:00
.gitignore Sort gitignore in ocaml 2015-10-17 15:54:29 +02:00
.merlin Changed ao_coef to ao_coef_normalized_ordered 2015-04-25 01:10:02 +02:00
Atom.ml Option to add automatically dummy basis functions 2015-11-17 22:25:26 +01:00
Atom.mli Option to add automatically dummy basis functions 2015-11-17 22:25:26 +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 Option to add automatically dummy basis functions 2015-11-17 22:25:26 +01:00
Element.mli Option to add automatically dummy basis functions 2015-11-17 22:25:26 +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 Added target_pt2_qmc 2015-10-19 17:28:08 +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 Option to add automatically dummy basis functions 2015-11-17 22:25:26 +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 Sort gitignore in ocaml 2015-10-17 15:54:29 +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 Option to add automatically dummy basis functions 2015-11-17 22:25:26 +01:00
Molecule.mli Option to add automatically dummy basis functions 2015-11-17 22:25:26 +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 Option to add automatically dummy basis functions 2015-11-17 22:25:26 +01:00
Point3d.mli Option to add automatically dummy basis functions 2015-11-17 22:25:26 +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 Corrected bug with multiple basis sets 2015-11-22 15:18:51 +01:00
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 Added target_pt2_qmc 2015-10-19 17:28:08 +02:00
Qputils.ml Accelerated pseudopotentials 2015-10-16 14:33:57 +02:00
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 Option to add automatically dummy basis functions 2015-11-17 22:25:26 +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>`_.