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Public Attributes | List of all members
q3::KohnShamSCFIterator::ScfIterationRecord Struct Reference

One row per SCF iteration, in order; the source for per-iteration companion outputs. More...

#include <init.hpp>

Public Attributes

Real density_residual
 
Real energy_change_in_ry
 
int iteration
 
Real total_energy_in_ry
 

Detailed Description

One row per SCF iteration, in order; the source for per-iteration companion outputs.

Definition at line 173 of file init.hpp.

Member Data Documentation

◆ density_residual

Real q3::KohnShamSCFIterator::ScfIterationRecord::density_residual

Definition at line 177 of file init.hpp.

◆ energy_change_in_ry

Real q3::KohnShamSCFIterator::ScfIterationRecord::energy_change_in_ry

Definition at line 176 of file init.hpp.

◆ iteration

int q3::KohnShamSCFIterator::ScfIterationRecord::iteration

Definition at line 174 of file init.hpp.

◆ total_energy_in_ry

Real q3::KohnShamSCFIterator::ScfIterationRecord::total_energy_in_ry

Definition at line 175 of file init.hpp.

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