q3::Vector3D Struct Reference

#include <vector_3d.hpp>

Public Member Functions
	Vector3D ()=default
constexpr	Vector3D (Real x_component, Real y_component, Real z_component)
Vector3D	cross (const Vector3D &other) const
Real	dot (const Vector3D &other) const
Real	norm () const
Real	norm2 () const
Vector3D	operator* (Real scalar) const
Vector3D	operator+ (const Vector3D &other) const
Vector3D &	operator+= (const Vector3D &other)
Vector3D	operator- () const
Vector3D	operator- (const Vector3D &other) const
Vector3D	operator/ (Real scalar) const
Real &	operator[] (int component_index)
Real	operator[] (int component_index) const

Public Attributes
Real	x {}
Real	y {}
Real	z {}

Detailed Description

Definition at line 23 of file vector_3d.hpp.

Constructor & Destructor Documentation

Vector3D() [1/2]

q3::Vector3D::Vector3D ( )

default

Vector3D() [2/2]

constexpr q3::Vector3D::Vector3D ( Real  x_component, Real  y_component, Real  z_component  )

inlineconstexpr

Definition at line 27 of file vector_3d.hpp.

Member Function Documentation

cross()

Vector3D q3::Vector3D::cross ( const Vector3D &  other ) const

inline

Definition at line 62 of file vector_3d.hpp.

References x, y, and z.

dot()

Real q3::Vector3D::dot ( const Vector3D &  other ) const

inline

Definition at line 59 of file vector_3d.hpp.

References x, y, and z.

Referenced by q3::PlanewaveBlochOverlapCalculator::add_augmentation_contribution(), q3::MartynaTuckermanCorrectionCalculator::compute(), q3::compute_kleinman_bylander_projectors(), q3::SpreadFunctional::evaluate(), q3::SpreadFunctional::gradient(), q3::Matrix3x3::operator*(), and q3::GuidedPhaseBranch::phase_of().

norm()

Real q3::Vector3D::norm ( ) const

inline

Definition at line 68 of file vector_3d.hpp.

Referenced by q3::PlanewaveBlochOverlapCalculator::add_augmentation_contribution(), q3::build_material_json(), q3::EwaldStressTensorCalculator::compute(), q3::EwaldForceCalculator::compute(), q3::WignerSeitzSupercell::compute(), q3::compute_ewald(), q3::UltrasoftPlanewaveBasis::compute_q_g_single(), q3::compute_real_spherical_harmonic(), and q3::HamiltonianDecay::measured_on().

norm2()

Real q3::Vector3D::norm2 ( ) const

inline

Definition at line 65 of file vector_3d.hpp.

Referenced by q3::FFTGridSizer::calculate_grid_dimensions(), q3::WignerSeitzSupercell::compute(), q3::PlanewaveBasis::initialize_kpoint_data(), and q3::PlaneWaveSelector::select().

operator*()

Vector3D q3::Vector3D::operator* ( Real  scalar ) const

inline

Definition at line 43 of file vector_3d.hpp.

operator+()

Vector3D q3::Vector3D::operator+ ( const Vector3D &  other ) const

inline

Definition at line 37 of file vector_3d.hpp.

References x, y, and z.

operator+=()

Vector3D & q3::Vector3D::operator+= ( const Vector3D &  other )

inline

Definition at line 49 of file vector_3d.hpp.

References x, y, and z.

operator-() [1/2]

Vector3D q3::Vector3D::operator- ( ) const

inline

Definition at line 55 of file vector_3d.hpp.

operator-() [2/2]

Vector3D q3::Vector3D::operator- ( const Vector3D &  other ) const

inline

Definition at line 40 of file vector_3d.hpp.

References x, y, and z.

operator/()

Vector3D q3::Vector3D::operator/ ( Real  scalar ) const

inline

Definition at line 46 of file vector_3d.hpp.

operator[]() [1/2]

Real & q3::Vector3D::operator[] ( int  component_index )

inline

Definition at line 33 of file vector_3d.hpp.

operator[]() [2/2]

Real q3::Vector3D::operator[] ( int  component_index ) const

inline

Definition at line 30 of file vector_3d.hpp.

Member Data Documentation

x

Real q3::Vector3D::x {}

Definition at line 24 of file vector_3d.hpp.

Referenced by q3::InterpolationResultsDocument::add_bands(), q3::PlanewaveHydrogenicOrbitalSet::build(), q3::build_atomic_orbitals_g_space(), q3::build_real_harmonic_rotation_matrix(), q3::VolumetricField::cartesian_position_bohr(), q3::KineticStressTensorCalculator::compute(), q3::HubbardStressTensorCalculator::compute(), q3::HubbardForceCalculator::compute(), q3::NonlocalPseudopotentialForceCalculator::compute(), q3::MakovPayneCorrectionCalculator::compute(), q3::D3BJDispersionCalculator::compute_energy(), q3::D3BJDispersionCalculator::compute_gradients(), q3::compute_kleinman_bylander_projectors(), q3::compute_real_spherical_harmonic(), q3::Crystal::convert_from_crystal_to_cartesian(), cross(), q3::detail::crystal_to_spglib(), q3::Matrix3x3::determinant(), dot(), q3::KPointsGrid::generate(), q3::SymmetryAnalyzer::get_symmetry_operations(), q3::Crystal::home_cell_separation(), q3::SphericalHarmonicsTable::init(), q3::PlanewaveBasis::initialize_kpoint_data(), q3::Matrix3x3::inverse(), operator+(), operator+=(), operator-(), q3::lattice_fourier_transform::internal::phase(), q3::QEPlanewaveKohnShamWavefunctionReader::read(), q3::CubeVolumetricFieldReader::read(), q3::Wannier90FormatReader::read_neighbor_list(), q3::internal::interpolation_stream::read_vector3d(), q3::internal::read_vector3d(), q3::SymmetryAnalyzer::reduce_kpoints(), q3::SymmetryAnalyzer::reduce_kpoints_internal(), q3::PlaneWaveSelector::select(), q3::paw_one_center::tabulate_harmonics(), q3::to_vector(), q3::Matrix3x3::transpose(), q3::CubeVolumetricFieldWriter::write(), q3::BerkeleyGWRecordWriter::write_kpoint_coordinates(), q3::internal::interpolation_stream::write_vector3d(), and q3::internal::write_vector3d().

y

Real q3::Vector3D::y {}

Definition at line 24 of file vector_3d.hpp.

Referenced by q3::InterpolationResultsDocument::add_bands(), q3::PlanewaveHydrogenicOrbitalSet::build(), q3::build_atomic_orbitals_g_space(), q3::VolumetricField::cartesian_position_bohr(), q3::KineticStressTensorCalculator::compute(), q3::HubbardStressTensorCalculator::compute(), q3::HubbardForceCalculator::compute(), q3::NonlocalPseudopotentialForceCalculator::compute(), q3::MakovPayneCorrectionCalculator::compute(), q3::D3BJDispersionCalculator::compute_energy(), q3::D3BJDispersionCalculator::compute_gradients(), q3::compute_kleinman_bylander_projectors(), q3::compute_real_spherical_harmonic(), q3::Crystal::convert_from_crystal_to_cartesian(), cross(), q3::detail::crystal_to_spglib(), q3::Matrix3x3::determinant(), dot(), q3::KPointsGrid::generate(), q3::SymmetryAnalyzer::get_symmetry_operations(), q3::Crystal::home_cell_separation(), q3::Matrix3x3::inverse(), operator+(), operator+=(), operator-(), q3::lattice_fourier_transform::internal::phase(), q3::QEPlanewaveKohnShamWavefunctionReader::read(), q3::CubeVolumetricFieldReader::read(), q3::Wannier90FormatReader::read_neighbor_list(), q3::internal::interpolation_stream::read_vector3d(), q3::internal::read_vector3d(), q3::SymmetryAnalyzer::reduce_kpoints(), q3::SymmetryAnalyzer::reduce_kpoints_internal(), q3::PlaneWaveSelector::select(), q3::to_vector(), q3::Matrix3x3::transpose(), q3::CubeVolumetricFieldWriter::write(), q3::BerkeleyGWRecordWriter::write_kpoint_coordinates(), q3::internal::interpolation_stream::write_vector3d(), and q3::internal::write_vector3d().

z

Real q3::Vector3D::z {}

Definition at line 24 of file vector_3d.hpp.

Referenced by q3::InterpolationResultsDocument::add_bands(), q3::PlanewaveHydrogenicOrbitalSet::build(), q3::build_atomic_orbitals_g_space(), q3::VolumetricField::cartesian_position_bohr(), q3::KineticStressTensorCalculator::compute(), q3::HubbardStressTensorCalculator::compute(), q3::HubbardForceCalculator::compute(), q3::NonlocalPseudopotentialForceCalculator::compute(), q3::MakovPayneCorrectionCalculator::compute(), q3::D3BJDispersionCalculator::compute_energy(), q3::D3BJDispersionCalculator::compute_gradients(), q3::compute_kleinman_bylander_projectors(), q3::compute_real_spherical_harmonic(), q3::Crystal::convert_from_crystal_to_cartesian(), cross(), q3::detail::crystal_to_spglib(), q3::Matrix3x3::determinant(), dot(), q3::KPointsGrid::generate(), q3::SymmetryAnalyzer::get_symmetry_operations(), q3::Crystal::home_cell_separation(), q3::Matrix3x3::inverse(), operator+(), operator+=(), operator-(), q3::lattice_fourier_transform::internal::phase(), q3::QEPlanewaveKohnShamWavefunctionReader::read(), q3::CubeVolumetricFieldReader::read(), q3::Wannier90FormatReader::read_neighbor_list(), q3::internal::interpolation_stream::read_vector3d(), q3::internal::read_vector3d(), q3::SymmetryAnalyzer::reduce_kpoints(), q3::SymmetryAnalyzer::reduce_kpoints_internal(), q3::PlaneWaveSelector::select(), q3::to_vector(), q3::Matrix3x3::transpose(), q3::CubeVolumetricFieldWriter::write(), q3::BerkeleyGWRecordWriter::write_kpoint_coordinates(), q3::internal::interpolation_stream::write_vector3d(), and q3::internal::write_vector3d().

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

• src/layer_0_core/types/vector_3d.hpp