Pscf::Rp::IntraCorrelation< D, T > Class Template Reference

Intramolecular correlation analyzer. More...

#include <IntraCorrelation.h>

Public Member Functions
void	computeOmegaTotal (Array< typename T::Real > &correlations)
	Compute total intramolecular correlation function (all blocks).

Protected Member Functions
	IntraCorrelation (typename T::System const &system)
	Constructor.
	~IntraCorrelation ()
	Destructor.
void	getMeshDimensions ()
	Get and store r-grid and kgrid-mesh dimensions.
void	computeGsq ()
	Compute array of squared wavevectors.
T::System const &	system () const
	Get the parent system by const ref.

Detailed Description

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

Intramolecular correlation analyzer.

Definition at line 32 of file fts/compressor/IntraCorrelation.h.

Constructor & Destructor Documentation

IntraCorrelation()

template<int D, class T>

Pscf::Rp::IntraCorrelation< D, T >::IntraCorrelation ( typename T::System const & system )

protected

Constructor.

Parameters

system

parent system object

Definition at line 32 of file IntraCorrelation.tpp.

References system().

~IntraCorrelation()

template<int D, class T>

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

protected

Destructor.

Definition at line 46 of file IntraCorrelation.tpp.

Member Function Documentation

computeOmegaTotal()

template<int D, class T>

void Pscf::Rp::IntraCorrelation< D, T >::computeOmegaTotal

(

Array< typename T::Real > &

correlations

)

Compute total intramolecular correlation function (all blocks).

Parameters

correlations

omega values on a k-space mesh

Definition at line 54 of file IntraCorrelation.tpp.

References Util::Array< Data >::capacity(), computeGsq(), getMeshDimensions(), and UTIL_CHECK.

getMeshDimensions()

template<int D, class T>

void Pscf::Rp::IntraCorrelation< D, T >::getMeshDimensions ( )

protected

Get and store r-grid and kgrid-mesh dimensions.

Results are stored in private member variables for later use.

Definition at line 70 of file IntraCorrelation.tpp.

References system().

Referenced by computeGsq(), and computeOmegaTotal().

computeGsq()

template<int D, class T>

void Pscf::Rp::IntraCorrelation< D, T >::computeGsq ( )

protected

Compute array of squared wavevectors.

Results are stored in a private member variable.

Definition at line 82 of file IntraCorrelation.tpp.

References Pscf::MeshIterator< D >::atEnd(), Pscf::MeshIterator< D >::begin(), getMeshDimensions(), Pscf::Prdc::UnitCellBase< D >::ksq(), Pscf::MeshIterator< D >::position(), Pscf::MeshIterator< D >::rank(), Pscf::MeshIterator< D >::setDimensions(), system(), and UTIL_CHECK.

Referenced by computeOmegaTotal().

system()

template<int D, class T>

T::System const & Pscf::Rp::IntraCorrelation< D, T >::system ( ) const

inlineprotected

Get the parent system by const ref.

Definition at line 115 of file fts/compressor/IntraCorrelation.h.

Referenced by computeGsq(), getMeshDimensions(), and IntraCorrelation().

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

• fts/compressor/IntraCorrelation.h
• IntraCorrelation.tpp