q3::DispersionCalculator Class Reference

#include <init.hpp>

Inheritance diagram for q3::DispersionCalculator:

Public Member Functions
virtual	~DispersionCalculator ()=default
virtual Real	compute_energy () const =0
	Total dispersion energy correction, in Rydberg.
virtual DispersionGradients	compute_gradients () const =0
	Analytical energy gradients (forces and stress) – see DispersionGradients.
virtual std::string	name () const =0

Detailed Description

Definition at line 37 of file init.hpp.

Constructor & Destructor Documentation

~DispersionCalculator()

virtual q3::DispersionCalculator::~DispersionCalculator ( )

virtualdefault

Member Function Documentation

compute_energy()

virtual Real q3::DispersionCalculator::compute_energy ( ) const

pure virtual

Total dispersion energy correction, in Rydberg.

Implemented in q3::D3BJDispersionCalculator, and q3::NullDispersionCalculator.

compute_gradients()

virtual DispersionGradients q3::DispersionCalculator::compute_gradients ( ) const

pure virtual

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

Implemented in q3::D3BJDispersionCalculator, and q3::NullDispersionCalculator.

name()

virtual std::string q3::DispersionCalculator::name ( ) const

pure virtual

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

Implemented in q3::D3BJDispersionCalculator, and q3::NullDispersionCalculator.

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

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