Pscf::Rpc::EinsteinCrystalPerturbation< D > Class Template Reference

Perturbation for Einstein crystal thermodynamic integration. More...

#include <EinsteinCrystalPerturbation.h>

Inheritance diagram for Pscf::Rpc::EinsteinCrystalPerturbation< D >:

Public Member Functions
	EinsteinCrystalPerturbation (Simulator< D > &simulator)
	Constructor.
Public Member Functions inherited from Pscf::Rp::EinsteinCrystalPerturbation< D, Types< D > >
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 Types< D >::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.

Additional Inherited Members
Protected Member Functions inherited from Pscf::Rp::EinsteinCrystalPerturbation< D, Types< D > >
	EinsteinCrystalPerturbation (typename Types< D >::Simulator &simulator)
	Constructor.
	~EinsteinCrystalPerturbation ()=default
	Destructor.

Detailed Description

template<int D>
class Pscf::Rpc::EinsteinCrystalPerturbation< D >

Perturbation for Einstein crystal thermodynamic integration.

Specializations of this template with D=1, 2, and 3 are derived from specializations of the template Rp::EinsteinCrystalPerturbation, and inherit their public interface and almost all of their source code from this base class.

See also

Einstein Crystal

Perturbations

Definition at line 28 of file /fts/perturbation/EinsteinCrystalPerturbation.h.

Constructor & Destructor Documentation

EinsteinCrystalPerturbation()

template<int D>

Pscf::Rpc::EinsteinCrystalPerturbation< D >::EinsteinCrystalPerturbation

(

Simulator< D > &

simulator

)

Constructor.

Parameters

simulator

parent Simulator object

Definition at line 24 of file EinsteinCrystalPerturbation.cpp.

References EinsteinCrystalPerturbation().

Referenced by EinsteinCrystalPerturbation().

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

• /fts/perturbation/EinsteinCrystalPerturbation.h
• EinsteinCrystalPerturbation.cpp