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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 |
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| README.rst | ||
============ dft_keywords ============ This module contains the main keywords related to a DFT calculation or RS-DFT calculation. These keywords are related to the following programs of the |QP| core modules: * :ref:`ks_scf` : Kohn-Sham |DFT| * :ref:`rs_ks_scf` : Range separated Hybrids |DFT| Modifying the exchange/correlation functionals ---------------------------------------------- To modify the exchange/correlation functionals, see the following keywords: * :option:`dft_keywords exchange_functional`: type of exchange functionals * :option:`dft_keywords correlation_functional`: type of correlation functionals Each of these keywords can have the following value: * "LDA" or "short_range_LDA" for, respectively the |LDA| and its short-range version * "PBE" or "short_range_PBE" for, respectively the |PBE| and its short-range version Modifying the amount of |HF| exchange ------------------------------------- * :option:`dft_keywords HF_exchange` : only relevent for the :ref:`ks_scf` program Other related keywords not defined in :ref:`module_dft_keywords` ---------------------------------------------------------------- The keyword for the **range separation parameter** :math:`\mu` is the :option:`ao_two_e_erf_ints mu_erf` keyword. The keyword for the **type of density used in RS-DFT** calculation with a **multi-configurational wave function** is the :option:`density_for_dft density_for_dft` keyword.