q3::QEPlanewaveKohnShamChargeDensityReader Class Reference

#include <qe_reader.hpp>

Public Member Functions
const std::vector< std::vector< Complex > > &	charge_density_g () const
	rho(G) per spin channel, each parallel to miller_indices().
bool	has_reciprocal_lattice_vectors () const
	True only for a Quantum ESPRESSO file, which carries the cell; see the header.
bool	is_gamma_only () const
const std::vector< IntegerVector3D > &	miller_indices () const
int	number_of_g_vectors () const
int	number_of_spin_components () 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
	Rows b1, b2, b3 in 1/bohr; meaningful only when the flag above is set.

Detailed Description

Definition at line 47 of file qe_reader.hpp.

Member Function Documentation

charge_density_g()

const std::vector< std::vector< Complex > > & q3::QEPlanewaveKohnShamChargeDensityReader::charge_density_g ( ) const

inline

rho(G) per spin channel, each parallel to miller_indices().

Definition at line 120 of file qe_reader.hpp.

has_reciprocal_lattice_vectors()

bool q3::QEPlanewaveKohnShamChargeDensityReader::has_reciprocal_lattice_vectors ( ) const

inline

True only for a Quantum ESPRESSO file, which carries the cell; see the header.

Definition at line 124 of file qe_reader.hpp.

is_gamma_only()

bool q3::QEPlanewaveKohnShamChargeDensityReader::is_gamma_only ( ) const

inline

Definition at line 107 of file qe_reader.hpp.

miller_indices()

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

inline

Definition at line 116 of file qe_reader.hpp.

number_of_g_vectors()

int q3::QEPlanewaveKohnShamChargeDensityReader::number_of_g_vectors ( ) const

inline

Definition at line 113 of file qe_reader.hpp.

Referenced by read().

number_of_spin_components()

int q3::QEPlanewaveKohnShamChargeDensityReader::number_of_spin_components ( ) const

inline

Definition at line 110 of file qe_reader.hpp.

read()

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

inline

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

Definition at line 50 of file qe_reader.hpp.

References number_of_g_vectors().

reciprocal_lattice_vectors()

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

inline

Rows b1, b2, b3 in 1/bohr; meaningful only when the flag above is set.

Definition at line 128 of file qe_reader.hpp.

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

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