dft_keywords¶

This module contains the main keywords related to a DFT calculation or RS-DFT calculation, such as:

dft_keywords exchange_functional
dft_keywords correlation_functional
dft_keywords HF_exchange : only relevent for the rs_ks_scf() program

The keyword for the range separation parameter \(\mu\) is the 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 density_for_dft density_for_dft keyword.

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