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quantum_package/ocaml
History
Anthony Scemama ea1a4523c1 Added ~mo_tot_num in MO_number.of_int
2014-10-30 12:25:20 +01:00
..
_tags
Prepare for documentation
2014-10-27 01:23:04 +01:00
.gitignore
Bitmasks OK
2014-09-17 00:39:21 +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
Added ~mo_tot_num in MO_number.of_int
2014-10-30 12:25:20 +01:00
Bitlist.mli
Added lots of mli files for better error messages
2014-10-26 17:35:39 +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
Printing determinants with Nint > 1
2014-10-29 00:50:59 +01:00
Determinant.mli
Working on qp_edit
2014-10-29 00:12:45 +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
Gto.ml
Cleaning
2014-10-27 01:14:18 +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
Introduces Rst_string type
2014-10-29 22:13:03 +01:00
Input_bi_integrals.ml
Introduces Rst_string type
2014-10-29 22:13:03 +01:00
Input_bitmasks.ml
Added s-expressions (sexplib)
2014-10-25 21:24:21 +02:00
Input_cis.ml
Introduces Rst_string type
2014-10-29 22:13:03 +01:00
Input_cisd_sc2.ml
Introduces Rst_string type
2014-10-29 22:13:03 +01:00
Input_determinants.ml
Added ~mo_tot_num in MO_number.of_int
2014-10-30 12:25:20 +01:00
Input_electrons.ml
Introduces Rst_string type
2014-10-29 22:13:03 +01:00
Input_full_ci.ml
Introduces Rst_string type
2014-10-29 22:13:03 +01:00
Input_hartree_fock.ml
Introduces Rst_string type
2014-10-29 22:13:03 +01:00
Input_mo_basis.ml
Introduces Rst_string type
2014-10-29 22:13:03 +01:00
Input_nuclei.ml
Introduces Rst_string type
2014-10-29 22:13:03 +01:00
Input.ml
Added Input_nuclei.ml
2014-10-24 00:42:07 +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
If external libs are missing (cryptokit), run 'make external_libs' in ocaml dir
2014-10-27 22:08:45 +01:00
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
pretty printing of MOs
2014-10-29 16:56:16 +01:00
MO_label.mli
pretty printing of MOs
2014-10-29 16:56:16 +01:00
Molecule.ml
Added lots of mli files for better error messages
2014-10-26 17:35:39 +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_create_ezfio_from_xyz.ml
Added lots of mli files for better error messages
2014-10-26 17:35:39 +01:00
qp_edit.ml
Introduces Rst_string type
2014-10-29 22:13:03 +01:00
qp_print.ml
Added lots of mli files for better error messages
2014-10-26 17:35:39 +01:00
qp_run.ml
Added Input_electrons.ml
2014-10-21 23:23:37 +02:00
qp_set_ddci.ml
Removed active-virtual in qp_set_ddci
2014-10-24 23:36:35 +02:00
qp_set_mo_class.ml
Working on ocaml input
2014-10-18 00:10:25 +02:00
Qpackage.ml
Working on ocaml input
2014-10-18 00:10:25 +02:00
qptypes_generator.ml
Added ~mo_tot_num in MO_number.of_int
2014-10-30 12:25:20 +01:00
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.rst
Added molecule in ocaml
2014-08-24 20:00:26 +02:00
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
Added lots of mli files for better error messages
2014-10-26 17:35:39 +01:00
test_determinants.ml
pretty printing of MOs
2014-10-29 16:56:16 +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_input.ml
Simplified tests
2014-10-29 22:16:40 +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.