q3::NullDispersionCalculator Class Reference

#include <null.hpp>

Inheritance diagram for q3::NullDispersionCalculator:

Public Member Functions
	NullDispersionCalculator (const Crystal &crystal_structure)
Real	compute_energy () const override
	Total dispersion energy correction, in Rydberg.
DispersionGradients	compute_gradients () const override
	Analytical energy gradients (forces and stress) – see DispersionGradients.
std::string	name () const override
Public Member Functions inherited from q3::DispersionCalculator
virtual	~DispersionCalculator ()=default

Detailed Description

Definition at line 22 of file null.hpp.

Constructor & Destructor Documentation

NullDispersionCalculator()

q3::NullDispersionCalculator::NullDispersionCalculator ( const Crystal &  crystal_structure )

inlineexplicit

Definition at line 24 of file null.hpp.

Member Function Documentation

compute_energy()

Real q3::NullDispersionCalculator::compute_energy ( ) const

inlineoverridevirtual

Total dispersion energy correction, in Rydberg.

Implements q3::DispersionCalculator.

Definition at line 27 of file null.hpp.

compute_gradients()

DispersionGradients q3::NullDispersionCalculator::compute_gradients ( ) const

inlineoverridevirtual

Analytical energy gradients (forces and stress) – see DispersionGradients.

Implements q3::DispersionCalculator.

Definition at line 31 of file null.hpp.

name()

std::string q3::NullDispersionCalculator::name ( ) const

inlineoverridevirtual

Scheme name as accepted by the input ("none", "d3bj", ...). Reporting code uses name() != "none" to decide whether to print dispersion rows.

Implements q3::DispersionCalculator.

Definition at line 36 of file null.hpp.

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The documentation for this class was generated from the following file:

• src/layer_4_computation/effective_potential/internal/dispersion/null.hpp