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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-09 15:03:37 +01:00
qp2/docs/ref
Anthony Scemama 49e9488f62
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
2019-02-22 19:19:58 +01:00

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* To reference the QP program prog, use :ref:`.prog.`
* See docs/source/_static/links.rst file for many useful macros
* option provider :option:`name_of_module provider`
* subroutine :c:func:`my_subroutine`
* module :ref:`module`
* provider :c:data:`my_provider`
* qp_command :ref:`qp_command`
* linux command :command:`qp_command`
* linux command with option :command:`qp_command -o`
* environment variable :envvar:`VARIABLE`
* file :file:`filename`
* for a file to be referenced, type
.. _myref:
in the head of the file.
(see https://www.sphinx-doc.org/en/1.7/markup/inline.html)
Then, to reference for "myref" just type :ref:`myref`
* roles like warning, note, etc : see http://www.sphinx-doc.org/en/1.6/markup/para.html
* URL : `<https://gitlab.com/eginer/qp_plugins_eginer>`_
or use `IRPF90`_ and define
_IRPF90: http://irpf90.ups-tlse.fr
somewhere
* References of published results with QP should be added into docs/source/research.bib in bibtex
format