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

PSCF v1.4.0

Evaluate max of square magnitude of Fourier modes for exchange field. More...

#include <MaxOrderParameter.h>

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

Public Member Functions
void	setup () override
	Setup before simulation loop.

Protected Member Functions
	MaxOrderParameter (typename T::Simulator &simulator, typename T::System &system)
	Constructor.
	~MaxOrderParameter ()=default
	Destructor.
void	outputValue (int step, double value) override
	Output a sampled or block average value.
void	computePsi ()
	Compute the psi_ array of squared Fourier coefficients.
void	findMaximum (Array< typename T::Real > const &psi)
	Find the wavevector of maximum Fourier magnitude.

Protected Attributes
T::RField	psi_
	Square magnitude \|W_\|^2 in Fourier space.
double	maxPsi_
	Maximum square magnitude (value of maximum element of psi_).
IntVec< D >	Gmax_
	Indices of wavevector with maximum magnitude.
int	kSize_
	Number of wavevectors in Fourier space (k-grid) mesh.

Detailed Description

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

Evaluate max of square magnitude of Fourier modes for exchange field.

This class evaluates an average for the maximum of the squared Fourier mode amplitude for the fluctuating exchange field W_{-}(r) for an AB system (nMonomer == 2).

The quantity of interest is defined as

\[ \Psi = \max [ |W_{-}({\bf k})|^{2} ] \]

where \( W_{-}({\bf k})\) is fluctuating field component with wavevector \( {\bf k} \).

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

Template parameters:

D : dimension of space (D=1, 2, or 3)
T : Types class (Rpc::Types<D> or Rpg::Types<D>)

See also: Manual Page

Definition at line 49 of file fts/analyzer/MaxOrderParameter.h.

Constructor & Destructor Documentation

◆ MaxOrderParameter()

template<int D, class T>

Pscf::Rp::MaxOrderParameter< D, T >::MaxOrderParameter	(	typename T::Simulator &	simulator,
		typename T::System &	system )

protected

Constructor.

Parameters

simulator	parent Simulator object
system	parent System object

Definition at line 29 of file MaxOrderParameter.tpp.

References kSize_, and Util::ParamComposite::setClassName().

◆ ~MaxOrderParameter()

template<int D, class T>

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

protecteddefault

Destructor.

Member Function Documentation

◆ setup()

template<int D, class T>

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

override

Setup before simulation loop.

Definition at line 40 of file MaxOrderParameter.tpp.

References kSize_, psi_, and UTIL_CHECK.

◆ outputValue()

template<int D, class T>

void Pscf::Rp::MaxOrderParameter< D, T >::outputValue	(	int	step,
		double	value )

overrideprotected

Output a sampled or block average value.

Parameters

step	value for step counter
value	value of physical observable

Definition at line 104 of file MaxOrderParameter.tpp.

References Gmax_, and UTIL_CHECK.

◆ computePsi()

template<int D, class T>

void Pscf::Rp::MaxOrderParameter< D, T >::computePsi ( )

protected

Compute the psi_ array of squared Fourier coefficients.

Definition at line 66 of file MaxOrderParameter.tpp.

References psi_, Pscf::VecOp::sqAbsV(), and UTIL_CHECK.

◆ findMaximum()

template<int D, class T>

void Pscf::Rp::MaxOrderParameter< D, T >::findMaximum ( Array< typename T::Real > const & psi )

protected

Find the wavevector of maximum Fourier magnitude.

Results for the maximum square magnitude and the indices of the wavevector for which this occured are stored in maxPsi_ and Gmax_, respectively.

Parameters

psi	array of squared Fourier coefficients

Definition at line 81 of file MaxOrderParameter.tpp.

References Gmax_, kSize_, maxPsi_, and Pscf::Mesh< D >::position().

Member Data Documentation

◆ psi_

template<int D, class T>

T::RField Pscf::Rp::MaxOrderParameter< D, T >::psi_

protected

Square magnitude |W_|^2 in Fourier space.

Definition at line 64 of file fts/analyzer/MaxOrderParameter.h.

Referenced by computePsi(), and setup().

◆ maxPsi_

template<int D, class T>

double Pscf::Rp::MaxOrderParameter< D, T >::maxPsi_

protected

Maximum square magnitude (value of maximum element of psi_).

Definition at line 67 of file fts/analyzer/MaxOrderParameter.h.

Referenced by findMaximum().

◆ Gmax_

template<int D, class T>

IntVec<D> Pscf::Rp::MaxOrderParameter< D, T >::Gmax_

protected

Indices of wavevector with maximum magnitude.

Definition at line 70 of file fts/analyzer/MaxOrderParameter.h.

Referenced by findMaximum(), and outputValue().

◆ kSize_

template<int D, class T>

int Pscf::Rp::MaxOrderParameter< D, T >::kSize_

protected

Number of wavevectors in Fourier space (k-grid) mesh.

Definition at line 73 of file fts/analyzer/MaxOrderParameter.h.

Referenced by findMaximum(), MaxOrderParameter(), and setup().

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