#include <init.hpp>

Public Member Functions
Real	total_in_ry () const

Public Attributes
bool	applied = false

std::string	method = "none"

std::vector< std::pair< std::string, Real > >	terms_in_ry

Detailed Description

Outcome of one correction scheme's evaluation.

applied is false only for the Null scheme ("none"); reporting code keys off it to decide whether to emit anything. terms_in_ry are the labeled additive contributions (labels are snake_case and become the <label>_ry keys in results.json).

Definition at line 46 of file init.hpp.

Member Function Documentation

◆ total_in_ry()

Real q3::IsolatedSystemCorrectionResult::total_in_ry ( ) const

inline

Definition at line 51 of file init.hpp.

References terms_in_ry.

Member Data Documentation

◆ applied

bool q3::IsolatedSystemCorrectionResult::applied = false

Definition at line 47 of file init.hpp.

Referenced by q3::MakovPayneCorrectionCalculator::compute(), and q3::MartynaTuckermanCorrectionCalculator::compute().

◆ method

std::string q3::IsolatedSystemCorrectionResult::method = "none"

Definition at line 48 of file init.hpp.

Referenced by q3::MakovPayneCorrectionCalculator::compute(), and q3::MartynaTuckermanCorrectionCalculator::compute().

◆ terms_in_ry

std::vector<std::pair<std::string, Real> > q3::IsolatedSystemCorrectionResult::terms_in_ry

Definition at line 49 of file init.hpp.

Referenced by q3::MakovPayneCorrectionCalculator::compute(), q3::MartynaTuckermanCorrectionCalculator::compute(), and total_in_ry().

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

src/layer_5_properties/isolated_system_correction/planewave/init.hpp

Public Member Functions