LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity

Update README.rst

Browse Source
This commit is contained in:
Anthony Scemama 2019-02-21 10:04:56 +01:00 committed by GitHub
parent 2783eabec3
commit 0172523e59
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 12 additions and 10 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

22
scripts/functionals/do_not_touch_func/README.rst
View File

@ -7,7 +7,7 @@ used by the various |DFT| or |RSDFT| programs.
.. warning:: .. 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. 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: * 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`. * 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: * 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** 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_x_new_functional, (N_states) ]
&BEGIN_PROVIDER[double precision, energy_c_new_functional, (N_states) ] &BEGIN_PROVIDER[double precision, energy_c_new_functional, (N_states) ]
implicit none implicit none
BEGIN_DOC
! energy_x_new_functional = define here your functional BEGIN_DOC
! energy_c_new_functional = define here your functional ! energy_x_new_functional = define here your functional
END_DOC ! energy_c_new_functional = define here your functional
energy_c_new_functional = e_c_new_fancy_func END_DOC
energy_x_new_functional = e_x_new_fancy_func
energy_c_new_functional = e_c_new_fancy_func
energy_x_new_functional = e_x_new_fancy_func
END_PROVIDER END_PROVIDER