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Update README.rst

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Anthony Scemama 2019-02-21 10:04:56 +01:00 committed by GitHub
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scripts/functionals/do_not_touch_func/README.rst
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@ -7,7 +7,7 @@ used by the various |DFT| or |RSDFT| programs.
.. warning::
This module is not tracked by GIT and therefore, the modifications performed on this module
This module is not tracked by Git and therefore, the modifications performed on this module
can be easily lost. Keep in mind this important fact in order not to loose your own work.
@ -24,7 +24,7 @@ The main idea is the following:
* Example:
* 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
* 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.
* 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`.
@ -33,7 +33,7 @@ The main idea is the following:
* Example:
* add **fancy_functionals** to the NEED file of **new_functionals**
* add **fancy_functionals** to the :file:`NEED` file of **new_functionals**
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**
@ -46,13 +46,15 @@ The main idea is the following:
BEGIN_PROVIDER[double precision, energy_x_new_functional, (N_states) ]
&BEGIN_PROVIDER[double precision, energy_c_new_functional, (N_states) ]
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
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
END_PROVIDER