q3::LocalOrbitalHamiltonian Class Reference

#include <init.hpp>

Public Member Functions
std::vector< Complex >	hamiltonian_at_kpoint (const Vector3D &kpoint) const
const std::vector< std::vector< Complex > > &	hamiltonian_blocks () const
bool	has_nontrivial_overlap () const
const std::vector< LocalOrbitalLatticeVector > &	lattice_vectors () const
Real	maximum_hamiltonian_magnitude_beyond (Real minimum_distance) const
int	number_of_orbitals () const
std::vector< Complex >	overlap_at_kpoint (const Vector3D &kpoint) const
	S(k) by the same Bloch sum, or the identity when the basis is orthonormal.
const std::vector< std::vector< Complex > > &	overlap_blocks () const
void	set_domain (int number_of_orbitals, std::vector< LocalOrbitalLatticeVector > lattice_vectors)
void	set_hamiltonian (std::vector< std::vector< Complex > > blocks)
void	set_overlap (std::vector< std::vector< Complex > > blocks)

Detailed Description

Definition at line 60 of file init.hpp.

Member Function Documentation

hamiltonian_at_kpoint()

std::vector< Complex > q3::LocalOrbitalHamiltonian::hamiltonian_at_kpoint ( const Vector3D &  kpoint ) const

inline

H(k) = sum_R w_R e^{+2 pi i k.R} H(R), column-major, for kpoint in crystal coordinates. kpoint need not lie on any mesh – evaluating this anywhere is what the representation is for.

Definition at line 140 of file init.hpp.

Referenced by q3::LocalOrbitalQuantumStateInterpolator::eigenvalues_at().

hamiltonian_blocks()

const std::vector< std::vector< Complex > > & q3::LocalOrbitalHamiltonian::hamiltonian_blocks ( ) const

inline

Definition at line 127 of file init.hpp.

Referenced by q3::HamiltonianDecay::measured_on().

has_nontrivial_overlap()

bool q3::LocalOrbitalHamiltonian::has_nontrivial_overlap ( ) const

inline

Definition at line 115 of file init.hpp.

lattice_vectors()

const std::vector< LocalOrbitalLatticeVector > & q3::LocalOrbitalHamiltonian::lattice_vectors ( ) const

inline

Definition at line 123 of file init.hpp.

Referenced by q3::LocalOrbitalQuantumStateInterpolator::description(), q3::LocalOrbitalQuantumStateInterpolator::diagnostics(), q3::HamiltonianDecay::measured_on(), and set_domain().

maximum_hamiltonian_magnitude_beyond()

Real q3::LocalOrbitalHamiltonian::maximum_hamiltonian_magnitude_beyond ( Real  minimum_distance ) const

inline

Largest |H(R)| over the blocks whose lattice vector is at least minimum_distance from the origin in Cartesian length – the direct measure of how fast the Hamiltonian decays, and therefore of how far a Bloch sum truncated to this domain can be trusted between the k-points it was built from.

Definition at line 170 of file init.hpp.

number_of_orbitals()

int q3::LocalOrbitalHamiltonian::number_of_orbitals ( ) const

inline

Definition at line 119 of file init.hpp.

Referenced by q3::LocalOrbitalQuantumStateInterpolator::description(), q3::LocalOrbitalQuantumStateInterpolator::eigenvalues_at(), q3::HamiltonianDecay::measured_on(), q3::LocalOrbitalQuantumStateInterpolator::number_of_bands(), and set_domain().

overlap_at_kpoint()

std::vector< Complex > q3::LocalOrbitalHamiltonian::overlap_at_kpoint ( const Vector3D &  kpoint ) const

inline

S(k) by the same Bloch sum, or the identity when the basis is orthonormal.

Definition at line 149 of file init.hpp.

Referenced by q3::LocalOrbitalQuantumStateInterpolator::eigenvalues_at().

overlap_blocks()

const std::vector< std::vector< Complex > > & q3::LocalOrbitalHamiltonian::overlap_blocks ( ) const

inline

Definition at line 131 of file init.hpp.

set_domain()

void q3::LocalOrbitalHamiltonian::set_domain ( int  number_of_orbitals, std::vector< LocalOrbitalLatticeVector >  lattice_vectors  )

inline

Fix the basis size and the real-space domain. Any blocks previously set are discarded, since their shape and order are no longer defined.

The Bloch sum takes the translations and weights as parallel arrays. Unpacking them once here rather than per call keeps the dense-mesh sampling path – tens of thousands of calls – allocation-free.

Definition at line 66 of file init.hpp.

References lattice_vectors(), and number_of_orbitals().

set_hamiltonian()

void q3::LocalOrbitalHamiltonian::set_hamiltonian ( std::vector< std::vector< Complex > >  blocks )

inline

H(R): one column-major number_of_orbitals x number_of_orbitals block per lattice vector, in the domain's order.

Definition at line 101 of file init.hpp.

set_overlap()

void q3::LocalOrbitalHamiltonian::set_overlap ( std::vector< std::vector< Complex > >  blocks )

inline

S(R), same layout as the Hamiltonian blocks. Not setting it means the orbitals are orthonormal and S(k) is the identity for every k.

Definition at line 110 of file init.hpp.

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

• src/layer_3_representation/local_orbital/init.hpp