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* 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
75 lines
2.4 KiB
ReStructuredText
75 lines
2.4 KiB
ReStructuredText
new_functionals
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===============
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This module allows to add new |DFT| or |RSDFT| functionals in the |QP|.
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It works as a **hub** between the *providers* that one can build in some external plugins and the main *providers*
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used by the various |DFT| or |RSDFT| programs.
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.. 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.
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A pictorial representation of the main dependencies can be seen here:
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.. image:: /_static/dependencies_func.pdf
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:align: center
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:width: 200px
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:alt: Summary of dependencies
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The main idea is the following:
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1. Develop *new providers* for the new functionals (energy and potential for exchange and correlation) in some **external plugin**.
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* 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`.
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2. Add the name of your **external plugin** to the :file:`NEED` in order to link your new providers to **new_functionals**
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* 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**
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* Example:
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* for the exchange/correlation energy
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.. code:: fortran
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BEGIN_PROVIDER[double precision, energy_x_new_functional, (N_states) ]
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&BEGIN_PROVIDER[double precision, energy_c_new_functional, (N_states) ]
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implicit none
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BEGIN_DOC
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! energy_x_new_functional = define here your functional
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! energy_c_new_functional = define here your functional
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END_DOC
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energy_c_new_functional = e_c_new_fancy_func
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energy_x_new_functional = e_x_new_fancy_func
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END_PROVIDER
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4. Compile at the root of the |QP|
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* Example:
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.. code:: bash
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cd ${QP_ROOT}
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ninja
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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".
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