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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
32 lines
1.6 KiB
ReStructuredText
32 lines
1.6 KiB
ReStructuredText
dft_one_e
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=========
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This module defines the most important providers needed for the |DFT| and |RSDFT| calculations:
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* :c:data:`energy_x` and :c:data:`energy_c` : the *exchange* and *correlation* energy functionals (see :file:`e_xc_general.irp.f`)
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* :c:data:`potential_x_alpha_ao` and :c:data:`potential_x_beta_ao` : the exchange potential for alpha/beta electrons (see :file:`pot_general.irp.f`)
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* :c:data:`potential_c_alpha_ao` and :c:data:`potential_c_beta_ao` : the correlation potential for alpha/beta electrons (see :file:`pot_general.irp.f`)
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These providers are then used in the :ref:`ks_scf` and :ref:`rs_ks_scf` programs, together within some |RSDFT| external
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plugins (see `<https://gitlab.com/eginer/qp_plugins_eginer>`_).
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The flexibility of the functionals is handle by the two following keywords (see :ref:`module_dft_keywords`):
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* :option:`dft_keywords exchange_functional` : defines which *exchange* functionals will be set
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* :option:`dft_keywords correlation_functional` : defines which *correlation* functionals will be set
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In the core modules of the |QP|, two functionals are implemented:
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* "LDA" or "short_range_LDA" for, respectively the |LDA| and its short-range version
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* "PBE" or "short_range_PBE" for, respectively the |PBE| and its short-range version
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If you have designed your own exchange/correlation functionals (see the documentation of the :ref:`module_new_functionals`),
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you can use them in all |DFT|-based programs by setting the :option:`dft_keywords exchange_functional` and :option:`dft_keywords correlation_functional` keywords to "my_functional".
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