mirror of
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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 |
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.. | ||
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>`_.