Derived Types

TypeLocationExtendsDescription
app_config dftd3_app_cli None
argument_list dftd3_app_argument None

Argument list class

citation_type dftd3_citation None

Represents a citation

d3_model dftd3_model None

Base D3 dispersion model to evaluate C6 coefficients

d3_param dftd3_param None
damping_param dftd3_damping None
gcp_config dftd3_app_cli app_config
gcp_param dftd3_gcp_param None

Parameters for the geometric counter-poise correction

mzero_damping_param dftd3_damping_mzero damping_param

Modified zero damping model

optimizedpower_damping_param dftd3_damping_optimizedpower damping_param

Optimized power damping model

param_config dftd3_app_cli app_config
param_database dftd3_app_toml None

Damping parameter database

rational_damping_param dftd3_damping_rational damping_param

Rational (Becke-Johnson) damping model

realspace_cutoff dftd3_cutoff None

Collection of real space cutoffs

run_config dftd3_app_cli app_config
vp_error dftd3_api None

Void pointer to error handle

vp_gcp dftd3_api None

Void pointer to counter-poise parameters

vp_model dftd3_api None

Void pointer to dispersion model

vp_param dftd3_api None

Void pointer to damping parameters

vp_structure dftd3_api None

Void pointer to molecular structure data

zero_damping_param dftd3_damping_zero damping_param

Zero (Chai-Head-Gordon) damping model