PSCF: Pscf::Rp::EinsteinCrystalPerturbation< D, T > Class Template Reference

PSCF v1.4.0

Perturbation for Einstein crystal thermodynamic integration. More...

#include <EinsteinCrystalPerturbation.h>

Inheritance diagram for Pscf::Rp::EinsteinCrystalPerturbation< D, T >:

Public Member Functions
virtual void	readParameters (std::istream &in)
	Read body of parameter file block and initialize.
virtual void	setup ()
	Complete any required initialization.
virtual double	hamiltonian (double unperturbedHamiltonian)
	Compute and return the perturbation to the Hamiltonian.
virtual void	incrementDc (DArray< typename T::RField > &dc)
	Modify the generalized forces to include perturbation.
virtual double	df ()
	Compute and return derivative of free energy w/ respect to lambda.
virtual void	saveState ()
	Save any required internal state variables.
virtual void	restoreState ()
	Restore any required internal state variables.

Protected Member Functions
	EinsteinCrystalPerturbation (typename T::Simulator &simulator)
	Constructor.
	~EinsteinCrystalPerturbation ()=default
	Destructor.

Detailed Description

template<int D, class T>
class Pscf::Rp::EinsteinCrystalPerturbation< D, T >

Perturbation for Einstein crystal thermodynamic integration.

Specializations of this class template are used as base classes for two analogous class templates, also named EinsteinCrystalPerturbation, that are defined in Rpc and Rpg namespaces for use in the pscf_rpc and pscf_rpg programs, respectively.

Template parameters:

D : dimension
T : Types class, Rpc::Types<D> or Rpg::Types<D>

See also: Einstein Crystal; Perturbations

Definition at line 30 of file fts/perturbation/EinsteinCrystalPerturbation.h.

Constructor & Destructor Documentation

◆ EinsteinCrystalPerturbation()

template<int D, class T>

Pscf::Rp::EinsteinCrystalPerturbation< D, T >::EinsteinCrystalPerturbation ( typename T::Simulator & simulator )

protected

Constructor.

Parameters

simulator parent Simulator object

Definition at line 25 of file EinsteinCrystalPerturbation.tpp.

References Util::ParamComposite::setClassName().

◆ ~EinsteinCrystalPerturbation()

template<int D, class T>

Pscf::Rp::EinsteinCrystalPerturbation< D, T >::~EinsteinCrystalPerturbation ( )

protecteddefault

Destructor.

Member Function Documentation

◆ readParameters()

template<int D, class T>

void Pscf::Rp::EinsteinCrystalPerturbation< D, T >::readParameters ( std::istream & in )

virtual

Read body of parameter file block and initialize.

Parameters

in	input parameter file stream

Definition at line 39 of file EinsteinCrystalPerturbation.tpp.

References Util::ParamComposite::read().

◆ setup()

template<int D, class T>

void Pscf::Rp::EinsteinCrystalPerturbation< D, T >::setup ( )

virtual

Complete any required initialization.

Definition at line 62 of file EinsteinCrystalPerturbation.tpp.

◆ hamiltonian()

template<int D, class T>

double Pscf::Rp::EinsteinCrystalPerturbation< D, T >::hamiltonian ( double unperturbedHamiltonian )

virtual

Compute and return the perturbation to the Hamiltonian.

Parameters

unperturbedHamiltonian Hamiltonian without perturbation

Definition at line 106 of file EinsteinCrystalPerturbation.tpp.

References Pscf::VecOp::subVV(), and Pscf::Reduce::sumSq().

◆ incrementDc()

template<int D, class T>

void Pscf::Rp::EinsteinCrystalPerturbation< D, T >::incrementDc ( DArray< typename T::RField > & dc )

virtual

Modify the generalized forces to include perturbation.

Parameters

dc	functional derivatives of Hamiltonian (in/out)

Definition at line 139 of file EinsteinCrystalPerturbation.tpp.

References Pscf::VecOp::addEqVc(), Pscf::VecOp::mulEqS(), and Pscf::VecOp::subVV().

◆ df()

template<int D, class T>

double Pscf::Rp::EinsteinCrystalPerturbation< D, T >::df ( )

virtual

Compute and return derivative of free energy w/ respect to lambda.

Definition at line 163 of file EinsteinCrystalPerturbation.tpp.

◆ saveState()

template<int D, class T>

void Pscf::Rp::EinsteinCrystalPerturbation< D, T >::saveState ( )

virtual

Save any required internal state variables.

Definition at line 170 of file EinsteinCrystalPerturbation.tpp.

◆ restoreState()

template<int D, class T>

void Pscf::Rp::EinsteinCrystalPerturbation< D, T >::restoreState ( )

virtual

Restore any required internal state variables.

Definition at line 180 of file EinsteinCrystalPerturbation.tpp.

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