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 Quantum Package core modules:

ks_scf : Kohn-Sham DFT
rs_ks_scf : Range separated Hybrids DFT

Modifying the exchange/correlation functionals

To modify the exchange/correlation functionals, see the following keywords:

dft_keywords exchange_functional: type of exchange functionals
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

dft_keywords HF_exchange : only relevent for the ks_scf program

EZFIO parameters

exchange_functional

name of the exchange functional

Default: short_range_LDA

correlation_functional

name of the correlation functional

Default: short_range_LDA

HF_exchange

Percentage of HF exchange in the DFT model

Default: 0.

Providers

dft_type

File : dft_keywords/keywords.irp.f

character*(32)  :: dft_type

defines the type of DFT applied: LDA, GGA etc …

Needs:

correlation_functional

exchange_functional

same_xc_func