mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-08 23:23:51 +01:00
Anthony Scemama
cebc19a601
* Changed native into SSE4.2 in gfortran.cfg * Fixed rm opam_installer * Fix configure * Improving scaling of pt2 with network * Router/dealer in qp_tunnel * Reduced size of qp2.png * Exclude temp files in tar * Introduce NO_CACHE in configure for daily test * Faster determinants in OCaml * We always give max 10k dets in qp_edit. Read-only if more * Fixed save_natorb * Fixing bug in qp_edit * Comments * Biblio (#61) * Biblio (#62) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * Checking number of electrons in MOs * Biblio (#64) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * 2 papers * Fixed 6-31G and quickstart (#65) * Fixed 6-31 basis sets * Bug in quickstart * Biblio (#66) * Bugfix (#67) * Fixing opam installation * Fixed 6-31 basis sets * Bug in quickstart * Use irpf90 v1.7.6 * Fix IRPF90 Path |
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| .. | ||
| tests | ||
| _tags | ||
| .merlin | ||
| Address.ml | ||
| Atom.ml | ||
| Atom.mli | ||
| Basis.ml | ||
| Basis.mli | ||
| Bit.ml | ||
| Bit.mli | ||
| Bitlist.ml | ||
| Bitlist.mli | ||
| c_bindings.c | ||
| Charge.ml | ||
| Charge.mli | ||
| Command_line.ml | ||
| Command_line.mli | ||
| create_git_sha1.sh | ||
| Determinant.ml | ||
| Determinant.mli | ||
| element_create_db.ml | ||
| 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_bitmasks.ml | ||
| Input_determinants_by_hand.ml | ||
| Input_electrons.ml | ||
| Input_mo_basis.ml | ||
| Input_nuclei_by_hand.ml | ||
| Input.ml | ||
| Io_ext.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 | ||
| myocamlbuild.ml | ||
| Point3d.ml | ||
| Point3d.mli | ||
| Primitive.mli | ||
| Progress_bar.ml | ||
| Pseudo.ml | ||
| qp_create_ezfio.ml | ||
| qp_print_basis.ml | ||
| qp_run.ml | ||
| qp_set_mo_class.ml | ||
| qp_tunnel.ml | ||
| Qpackage.ml | ||
| qptypes_generator.ml | ||
| Qputils.ml | ||
| Queuing_system.ml | ||
| Queuing_system.mli | ||
| Range.ml | ||
| Range.mli | ||
| README_qp_edit.rst | ||
| README.rst | ||
| String_ext.ml | ||
| Symmetry.ml | ||
| Symmetry.mli | ||
| TaskServer.ml | ||
| TaskServer.mli | ||
| 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>`_.