q3::PlanewaveKohnShamSCFConvergenceSummary Struct Reference

#include <reporter.hpp>

Public Attributes
Real	absolute_magnetization = 0.0
	Globally integrated absolute spin-density difference in Bohr magnetons per cell.
std::vector< std::vector< Real > >	eigenvalues
	eigenvalues[kpoint_state_index][band_index] in Rydberg.
const PlanewaveKohnShamEnergies *	energies
std::vector< KPoint >	kpoints
	k-points in the same order as eigenvalues rows.
int	number_of_bands
int	number_of_kpoint_pools = 1
	Set from the execution policy so the report can say whose k-points it lists.
int	number_of_kpoints
	The reporting rank's pool share under MPI, not the irreducible total.
int	number_of_spin_components
Real	total_magnetization = 0.0
	Globally integrated spin-density difference in Bohr magnetons per cell.

Detailed Description

All data needed to produce the post-convergence report block (magnetization, eigenvalues, and final energies).

The energies pointer is non-owning. The iterator that owns the energies must outlive this struct.

Definition at line 99 of file reporter.hpp.

Member Data Documentation

absolute_magnetization

Real q3::PlanewaveKohnShamSCFConvergenceSummary::absolute_magnetization = 0.0

Globally integrated absolute spin-density difference in Bohr magnetons per cell.

Definition at line 117 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::report_convergence_details().

eigenvalues

std::vector<std::vector<Real> > q3::PlanewaveKohnShamSCFConvergenceSummary::eigenvalues

eigenvalues[kpoint_state_index][band_index] in Rydberg.

Definition at line 110 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::report_convergence_details().

energies

const PlanewaveKohnShamEnergies* q3::PlanewaveKohnShamSCFConvergenceSummary::energies

Definition at line 107 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::report_convergence_details(), and q3::PlanewaveKohnShamSCFReporter::report_convergence_summary().

kpoints

std::vector<KPoint> q3::PlanewaveKohnShamSCFConvergenceSummary::kpoints

k-points in the same order as eigenvalues rows.

Definition at line 112 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::report_convergence_details().

number_of_bands

int q3::PlanewaveKohnShamSCFConvergenceSummary::number_of_bands

Definition at line 103 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::report_convergence_details().

number_of_kpoint_pools

int q3::PlanewaveKohnShamSCFConvergenceSummary::number_of_kpoint_pools = 1

Set from the execution policy so the report can say whose k-points it lists.

Definition at line 105 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::report_convergence_details().

number_of_kpoints

int q3::PlanewaveKohnShamSCFConvergenceSummary::number_of_kpoints

The reporting rank's pool share under MPI, not the irreducible total.

Definition at line 102 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::report_convergence_details().

number_of_spin_components

int q3::PlanewaveKohnShamSCFConvergenceSummary::number_of_spin_components

Definition at line 100 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::report_convergence_details().

total_magnetization

Real q3::PlanewaveKohnShamSCFConvergenceSummary::total_magnetization = 0.0

Globally integrated spin-density difference in Bohr magnetons per cell.

Definition at line 115 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::report_convergence_details().

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

• src/layer_4_computation/iterator/kohn_sham/planewave/internal/reporter.hpp