q3::QEPlanewaveKohnShamWavefunctionReader Class Reference

#include <qe_reader.hpp>

Public Member Functions
const std::vector< Complex > &	band_coefficients (int band_index) const
	Coefficients of one band, parallel to miller_indices().
bool	is_gamma_only () const
const Vector3D &	kpoint_coordinates () const
	Cartesian coordinates, in 1/bohr, of the k-point this file belongs to.
const std::vector< IntegerVector3D > &	miller_indices () const
int	number_of_bands () const
int	number_of_plane_waves () const
void	read (const std::string &path)
	Read path, replacing whatever this reader held; throws on a malformed file.
const Matrix3x3 &	reciprocal_lattice_vectors () const

Detailed Description

Definition at line 32 of file qe_reader.hpp.

Member Function Documentation

band_coefficients()

const std::vector< Complex > & q3::QEPlanewaveKohnShamWavefunctionReader::band_coefficients ( int  band_index ) const

inline

Coefficients of one band, parallel to miller_indices().

Definition at line 115 of file qe_reader.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::read_saved_bands().

is_gamma_only()

bool q3::QEPlanewaveKohnShamWavefunctionReader::is_gamma_only ( ) const

inline

Definition at line 101 of file qe_reader.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::read_saved_bands().

kpoint_coordinates()

const Vector3D & q3::QEPlanewaveKohnShamWavefunctionReader::kpoint_coordinates ( ) const

inline

Cartesian coordinates, in 1/bohr, of the k-point this file belongs to.

Definition at line 105 of file qe_reader.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::read_saved_bands().

miller_indices()

const std::vector< IntegerVector3D > & q3::QEPlanewaveKohnShamWavefunctionReader::miller_indices ( ) const

inline

Definition at line 111 of file qe_reader.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::read_saved_bands().

number_of_bands()

int q3::QEPlanewaveKohnShamWavefunctionReader::number_of_bands ( ) const

inline

Definition at line 95 of file qe_reader.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::read_saved_bands().

number_of_plane_waves()

int q3::QEPlanewaveKohnShamWavefunctionReader::number_of_plane_waves ( ) const

inline

Definition at line 98 of file qe_reader.hpp.

Referenced by read().

read()

void q3::QEPlanewaveKohnShamWavefunctionReader::read ( const std::string &  path )

inline

Read path, replacing whatever this reader held; throws on a malformed file.

Definition at line 35 of file qe_reader.hpp.

References number_of_plane_waves(), q3::Vector3D::x, q3::Vector3D::y, and q3::Vector3D::z.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::read_saved_bands().

reciprocal_lattice_vectors()

const Matrix3x3 & q3::QEPlanewaveKohnShamWavefunctionReader::reciprocal_lattice_vectors ( ) const

inline

Definition at line 108 of file qe_reader.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::read_saved_bands().

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

• src/io/wavefunction/kohn_sham/planewave/checkpoint/qe_reader.hpp