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qp2/scripts/functionals/do_not_touch_func/README.rst

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new_functionals
===============
This module allows to add new |DFT| or |RSDFT| functionals in the |QP|.
It works as a **hub** between the *providers* that one can build in some external plugins and the main *providers*
used by the various |DFT| or |RSDFT| programs.
.. warning::
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This module is not tracked by Git and therefore, the modifications performed on this module
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can be easily lost. Keep in mind this important fact in order not to loose your own work.
A pictorial representation of the main dependencies can be seen here:
.. image:: /_static/dependencies_func.pdf
:align: center
:width: 200px
:alt: Summary of dependencies
The main idea is the following:
1. Develop *new providers* for the new functionals (energy and potential for exchange and correlation) in some **external plugin**.
* Example:
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* In an **external plugin** named **fancy_functionals**, you create *e_c_new_fancy_func* for the energy and *pot_ao_alpha_new_func* for the alpha potential.
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* If you want to be able to use the |DFT| programs already available in the |QP|, these *providers* must use the providers for the density defined in :ref:`module_density_for_dft` and :ref:`module_dft_utils_in_r`.
2. Add the name of your **external plugin** to the :file:`NEED` in order to link your new providers to **new_functionals**
* Example:
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* add **fancy_functionals** to the :file:`NEED` file of **new_functionals**
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3. Change the file :file:`e_xc_new_func.irp.f` and :file:`pot_xc_new_func.irp.f` to set the value of your new providers to the providers defined in **new_functionals**
* Example:
* for the exchange/correlation energy
.. code:: fortran
BEGIN_PROVIDER[double precision, energy_x_new_functional, (N_states) ]
&BEGIN_PROVIDER[double precision, energy_c_new_functional, (N_states) ]
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implicit none
BEGIN_DOC
! energy_x_new_functional = define here your functional
! energy_c_new_functional = define here your functional
END_DOC
energy_c_new_functional = e_c_new_fancy_func
energy_x_new_functional = e_x_new_fancy_func
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END_PROVIDER
4. Compile at the root of the |QP|
* Example:
.. code:: bash
cd ${QP_ROOT}
ninja
5. When you want to execute a program with your new functional, just set the options :option:`dft_keywords exchange_functional` and :option:`dft_keywords correlation_functional` to "my_functional".