LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-08 15:13:52 +01:00
Code Issues Releases Wiki Activity
b983563551
quantum_package/ocaml
History
Anthony Scemama 82a285774c Bug in psi_det N_det psi_coef
2014-10-28 17:16:51 +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 Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Atom.mli Added lots of mli files for better error messages 2014-10-26 17:35:39 +01:00
Basis.ml Added lots of mli files for better error messages 2014-10-26 17:35:39 +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 lots of mli files for better error messages 2014-10-26 17:35:39 +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
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 Bug in psi_det N_det psi_coef 2014-10-28 17:16:51 +01:00
Input_bi_integrals.ml Improved AO basis printing 2014-10-26 12:46:17 +01:00
Input_bitmasks.ml Added s-expressions (sexplib) 2014-10-25 21:24:21 +02:00
Input_cis.ml Added s-expressions (sexplib) 2014-10-25 21:24:21 +02:00
Input_cisd_sc2.ml Bug in psi_det N_det psi_coef 2014-10-28 17:16:51 +01:00
Input_determinants.ml Bug in psi_det N_det psi_coef 2014-10-28 17:16:51 +01:00
Input_electrons.ml Bug in psi_det N_det psi_coef 2014-10-28 17:16:51 +01:00
Input_full_ci.ml Bug in psi_det N_det psi_coef 2014-10-28 17:16:51 +01:00
Input_hartree_fock.ml Bug in psi_det N_det psi_coef 2014-10-28 17:16:51 +01:00
Input_mo_basis.ml Bug in psi_det N_det psi_coef 2014-10-28 17:16:51 +01:00
Input_nuclei.ml Added s-expressions (sexplib) 2014-10-25 21:24:21 +02:00
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
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 Cleaning 2014-10-27 01:14:18 +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 Bug in psi_det N_det psi_coef 2014-10-28 17:16:51 +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 Bug in psi_det N_det psi_coef 2014-10-28 17:16:51 +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_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 Added lots of mli files for better error messages 2014-10-26 17:35:39 +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.