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QuantumPackage/src/dft_keywords/README.rst
Anthony Scemama 49e9488f62
Develop (#10)
* 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
2019-02-22 19:19:58 +01:00

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============
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.