Struct XCDefinitionBuilder 

pub struct XCDefinitionBuilder { /* private fields */ }

Builder for XCDefinition.

Implementations

impl XCDefinitionBuilder

pub fn functional_weight<VALUE: Into<Vec<FunctionalWeight>>>( &mut self, value: VALUE, ) -> &mut Self

pub fn nlxc_screening_length<VALUE: Into<f64>>( &mut self, value: VALUE, ) -> &mut Self

The NLXC_SCREENING_LENGTH parameter can be used to set the screening length value in Bohr-1. Default value is 1.437 Å-1 = 0.76 Bohr-1.

pub fn nlxc_screening_function<VALUE: Into<NLXC_ScreeningFunction>>( &mut self, value: VALUE, ) -> &mut Self

NLXC_SCREENING_FUNCTION values can be set to either THOMAS-FERMI (default) or ERRORFUNCTION.

pub fn nlxc_divergence_corr<VALUE: Into<NLXC_DivergenceCorr>>( &mut self, value: VALUE, ) -> &mut Self

NLXC_DIVERGENCE_CORR can be set to either ON or OFF. Divergence correction is ON by default when using unscreened Hartree-Fock (HF) exchange, including such functionals as B3LYP or PBE0; and OFF by default when using screened HF exchange (functionals like SX-LDA, HSE03, HSE06).

pub fn nlxc_ppd_int<VALUE: Into<NLXC_PPD_Int>>( &mut self, value: VALUE, ) -> &mut Self

pub fn build(&self) -> Result<XCDefinition, XCDefinitionBuilderError>

Builds a new XCDefinition.

Errors

If a required field has not been initialized.

Trait Implementations

impl Clone for XCDefinitionBuilder

fn clone(&self) -> XCDefinitionBuilder

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Default for XCDefinitionBuilder

fn default() -> Self

Returns the “default value” for a type.