mirror of
https://github.com/LCPQ/quantum_package
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| .. | ||
| _tags | ||
| .merlin | ||
| Address.ml | ||
| Atom.ml | ||
| Atom.mli | ||
| Basis.ml | ||
| Basis.mli | ||
| Bit.ml | ||
| Bit.mli | ||
| Bitlist.ml | ||
| Bitlist.mli | ||
| Charge.ml | ||
| Charge.mli | ||
| create_git_sha1.sh | ||
| Determinant.ml | ||
| Determinant.mli | ||
| Element.ml | ||
| Element.mli | ||
| Excitation.ml | ||
| Excitation.mli | ||
| Gamess.ml | ||
| GaussianPrimitive.ml | ||
| Generic_input_of_rst.ml | ||
| Gto.ml | ||
| Gto.mli | ||
| Id.ml | ||
| Id.mli | ||
| Input_ao_basis.ml | ||
| Input_bi_integrals.ml | ||
| Input_bitmasks.ml | ||
| Input_determinants_by_hand.ml | ||
| Input_electrons.ml | ||
| Input_mo_basis.ml | ||
| Input_nuclei_by_hand.ml | ||
| Input.ml | ||
| Long_basis.ml | ||
| Long_basis.mli | ||
| Makefile | ||
| Message_lexer.mll | ||
| Message.ml | ||
| MO_class.ml | ||
| MO_class.mli | ||
| MO_label.ml | ||
| MO_label.mli | ||
| Molecule.ml | ||
| Molecule.mli | ||
| Multiplicity.ml | ||
| Multiplicity.mli | ||
| Point3d.ml | ||
| Point3d.mli | ||
| Primitive.mli | ||
| Progress_bar.ml | ||
| Pseudo.ml | ||
| qp_basis_clean.ml | ||
| qp_create_ezfio_from_xyz.ml | ||
| qp_create_guess.ml | ||
| qp_overlap_of_wf.ml | ||
| qp_print_basis.ml | ||
| qp_print.ml | ||
| qp_run.ml | ||
| qp_set_mo_class.ml | ||
| Qpackage.ml | ||
| qptypes_generator.ml | ||
| Qputils.ml | ||
| Queuing_system.ml | ||
| Queuing_system.mli | ||
| Range.ml | ||
| Range.mli | ||
| README_qp_edit.rst | ||
| README.rst | ||
| Symmetry.ml | ||
| Symmetry.mli | ||
| TaskServer.ml | ||
| TaskServer.mli | ||
| test_atom.ml | ||
| test_basis.ml | ||
| test_bitlist.ml | ||
| test_determinants.ml | ||
| test_elements.ml | ||
| test_excitation.ml | ||
| test_gto.ml | ||
| test_message.ml | ||
| test_mo_label.ml | ||
| test_molecule.ml | ||
| test_point3d.ml | ||
| test_pseudo.ml | ||
| test_queuing_system.ml | ||
| test_symmetry.ml | ||
| test_task_server.ml | ||
| test_task_server.py | ||
| To_md5.ml | ||
| Units.ml | ||
| Units.mli | ||
| Zmatrix.ml | ||
=============== 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>`_.