mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 18:13:51 +01:00
8b22e38c9c
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex |
||
|---|---|---|
| .. | ||
| tests | ||
| _tags | ||
| .gitignore | ||
| .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_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 | ||
| 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 | ||
| 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>`_.