* 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
===============
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>`_.
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