q3::SCFEnergies Struct Reference

#include <init.hpp>

Inheritance diagram for q3::SCFEnergies:

Public Member Functions
virtual	~SCFEnergies ()=default
virtual Real	total () const =0
	Return the total energy as the sum of all component fields.

Detailed Description

Base energy components in Rydberg.

Abstract base for all SCF energy breakdowns. Concrete subtypes add physics-level energy terms (Hartree, XC, Ewald, …) and override total() to sum them.

There is a single canonical energy value: the return value of total(). No separately-stored field mirrors it — that would create a silent divergence risk when new terms are added to an override chain.

Definition at line 18 of file init.hpp.

Constructor & Destructor Documentation

~SCFEnergies()

virtual q3::SCFEnergies::~SCFEnergies ( )

virtualdefault

Member Function Documentation

total()

virtual Real q3::SCFEnergies::total ( ) const

pure virtual

Return the total energy as the sum of all component fields.

Implemented in q3::KohnShamEnergies, q3::PlanewaveKohnShamEnergies, and q3::NormConservingPlanewaveKohnShamEnergies.

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

• src/layer_4_computation/state/internal/energies/init.hpp