Spherically averaged structure factor for a two-monomer system. More...

#include <BinaryStructureFactor.h>

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

Public Member Functions
	BinaryStructureFactor (Simulator< D > &simulator, System< D > &system)
	Constructor.
void	setup () override
	Setup before the main loop.
void	sample (long iStep) override
	Compute structure factors and add to accumulators.
Public Member Functions inherited from Pscf::Rp::BinaryStructureFactor< D, Types< D > >
	BinaryStructureFactor (typename Types< D >::Simulator &simulator, typename Types< D >::System &system)
	Constructor.
void	readParameters (std::istream &in) override
	Read parameters from file.
void	output () override
	Output results to predefined output file.

Additional Inherited Members
Protected Member Functions inherited from Pscf::Rp::BinaryStructureFactor< D, Types< D > >
void	allocate ()
	Allocate member arrays with dimensions that depend only on mesh.
void	findWaveBunches (Array< double > const &kSq, Array< bool > const &implicit)
	Allocate and initialize data structures involving wave bunches.
void	computeW ()
	Compute member variables wm_ and wk_.
void	computeS (Array< typename Types< D >::Complex > const &wk)
	Complete calculation of current structure factors.
Protected Attributes inherited from Pscf::Rp::BinaryStructureFactor< D, Types< D > >
Types< D >::RFieldDft	wk_
	Discrete Fourier transform (DFT) of wm_ .

Detailed Description

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

Spherically averaged structure factor for a two-monomer system.

Specializations of this template are derived from specializations of the base class template Rp::BinaryStructureFactor, and inherit most of their source code from this base class.