q3::PlanewaveWavefunction Class Reference

A single wavefunction in the plane-wave basis: c_G coefficients on a GVectorGrid. More...

#include <init.hpp>

Inheritance diagram for q3::PlanewaveWavefunction:

Public Member Functions
	PlanewaveWavefunction ()=default
Complex *	coefficient_data ()
	Raw coefficient data pointer (for BLAS/LAPACK interop).
const Complex *	coefficient_data () const
Complex	evaluate (const ReciprocalSpaceVector &g_vector) const override
	Evaluate the wavefunction at a reciprocal-space vector.
int	number_of_components () const override
	Number of components per wavefunction (always 1 for scalar states).
int	number_of_plane_waves () const
	Number of plane-wave coefficients.
void	resize (int number_of_plane_waves)
	Resize the coefficient storage.
Public Member Functions inherited from q3::ReciprocalSpaceWavefunction
	~ReciprocalSpaceWavefunction () override=default
Public Member Functions inherited from q3::Wavefunction
virtual	~Wavefunction ()=default
Public Member Functions inherited from q3::OnGridFunctionMixin< GVectorsGrid, Complex >
const GVectorsGrid &	grid () const
	Access the grid this function is defined on.
int	number_of_grid_points () const
	Number of grid points.
Complex &	value_at_index (int index)
const Complex &	value_at_index (int index) const
	Access a single value by grid point index.
const std::vector< Complex > &	values () const
	Access all values on the grid.

Additional Inherited Members
Protected Attributes inherited from q3::OnGridFunctionMixin< GVectorsGrid, Complex >
GVectorsGrid	grid_
std::vector< Complex >	values_

Detailed Description

A single wavefunction in the plane-wave basis: c_G coefficients on a GVectorGrid.

Definition at line 27 of file init.hpp.

Constructor & Destructor Documentation

PlanewaveWavefunction()

q3::PlanewaveWavefunction::PlanewaveWavefunction ( )

default

Member Function Documentation

coefficient_data() [1/2]

Complex * q3::PlanewaveWavefunction::coefficient_data ( )

inline

Raw coefficient data pointer (for BLAS/LAPACK interop).

Definition at line 48 of file init.hpp.

References q3::OnGridFunctionMixin< GVectorsGrid, Complex >::values_.

coefficient_data() [2/2]

const Complex * q3::PlanewaveWavefunction::coefficient_data ( ) const

inline

Definition at line 51 of file init.hpp.

References q3::OnGridFunctionMixin< GVectorsGrid, Complex >::values_.

evaluate()

Complex q3::PlanewaveWavefunction::evaluate ( const ReciprocalSpaceVector &  g_vector ) const

inlineoverridevirtual

Evaluate the wavefunction at a reciprocal-space vector.

Implements q3::ReciprocalSpaceWavefunction.

Definition at line 36 of file init.hpp.

number_of_components()

int q3::PlanewaveWavefunction::number_of_components ( ) const

inlineoverridevirtual

Number of components per wavefunction (always 1 for scalar states).

Implements q3::Wavefunction.

Definition at line 32 of file init.hpp.

number_of_plane_waves()

int q3::PlanewaveWavefunction::number_of_plane_waves ( ) const

inline

Number of plane-wave coefficients.

Definition at line 43 of file init.hpp.

References q3::OnGridFunctionMixin< GVectorsGrid, Complex >::number_of_grid_points().

Referenced by resize().

resize()

void q3::PlanewaveWavefunction::resize ( int  number_of_plane_waves )

inline

Resize the coefficient storage.

Definition at line 56 of file init.hpp.

References number_of_plane_waves(), and q3::OnGridFunctionMixin< GVectorsGrid, Complex >::values_.

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

• src/layer_3_representation/wavefunction/planewave/init.hpp