q3::GVector Struct Reference

A reciprocal lattice vector with Miller indices, used in plane-wave calculations. More...

#include <g_vector.hpp>

Inheritance diagram for q3::GVector:

Public Attributes
Vector3D	g_cart
	Cartesian coordinates in units of 2π/alat.
Real	magnitude_squared = 0.0
IntegerVector3D	miller
	Integer Miller indices (h, k, l).
Public Attributes inherited from q3::ReciprocalSpaceVector
Vector3D	coordinates

Detailed Description

A reciprocal lattice vector with Miller indices, used in plane-wave calculations.

Definition at line 17 of file g_vector.hpp.

Member Data Documentation

g_cart

Vector3D q3::GVector::g_cart

Cartesian coordinates in units of 2π/alat.

Definition at line 22 of file g_vector.hpp.

Referenced by q3::PlanewaveHydrogenicOrbitalSet::build(), q3::MartynaTuckermanCorrectionCalculator::compute(), and q3::GVectorsGrid::generate().

magnitude_squared

Real q3::GVector::magnitude_squared = 0.0

Squared magnitude |G|² in units of (2π/alat)² (so real |G|² = magnitude_squared * (2π/alat)²).

Definition at line 28 of file g_vector.hpp.

Referenced by q3::MartynaTuckermanCorrectionCalculator::compute(), q3::GVectorsGrid::estimate_maximum_plane_waves_per_kpoint(), and q3::GVectorsGrid::generate().

miller

IntegerVector3D q3::GVector::miller

Integer Miller indices (h, k, l).

Definition at line 19 of file g_vector.hpp.

Referenced by q3::GVectorsGrid::g_vector_to_fft_grid_index(), and q3::GVectorsGrid::generate().

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

• src/layer_3_representation/basis/planewave/internal/g_vector.hpp