q3::BlochOverlapResult Struct Reference

#include <overlaps.hpp>

Public Member Functions
const Complex &	operator() (int band_index_at_kpoint, int band_index_at_neighbor) const

Public Attributes
int	missing_g_vector_count = 0
int	number_of_bands_at_kpoint = 0
int	number_of_bands_at_neighbor = 0
std::vector< Complex >	values

Detailed Description

Per-band-pair Bloch overlaps for one (k, k') pair, column-major (LAPACK convention – band_index_at_kpoint varies fastest, matching how the localizer's dense linear algebra and the WannierInputs it feeds both expect it): values[band_index_at_kpoint + band_index_at_neighbor * number_of_bands_at_kpoint]. missing_g_vector_count is the number of k-side plane waves whose shifted Miller triple fell outside the shared charge-density sphere, or inside it but outside k' 's own selected G-set – a real, expected outcome at the cutoff-sphere edge (see the file header), never an error; the caller decides whether to log or gate on it.

Definition at line 75 of file overlaps.hpp.

Member Function Documentation

operator()()

const Complex & q3::BlochOverlapResult::operator() ( int  band_index_at_kpoint, int  band_index_at_neighbor  ) const

inline

Definition at line 81 of file overlaps.hpp.

Member Data Documentation

missing_g_vector_count

int q3::BlochOverlapResult::missing_g_vector_count = 0

Definition at line 79 of file overlaps.hpp.

Referenced by q3::PlanewaveBlochOverlapCalculator::compute().

number_of_bands_at_kpoint

int q3::BlochOverlapResult::number_of_bands_at_kpoint = 0

Definition at line 77 of file overlaps.hpp.

Referenced by q3::PlanewaveBlochOverlapCalculator::compute().

number_of_bands_at_neighbor

int q3::BlochOverlapResult::number_of_bands_at_neighbor = 0

Definition at line 78 of file overlaps.hpp.

Referenced by q3::PlanewaveBlochOverlapCalculator::compute().

values

std::vector<Complex> q3::BlochOverlapResult::values

Definition at line 76 of file overlaps.hpp.

Referenced by q3::PlanewaveBlochOverlapCalculator::add_augmentation_contribution(), and q3::PlanewaveBlochOverlapCalculator::compute().

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

• src/layer_4_computation/interpolator/method/wannier/planewave/internal/overlaps.hpp