q3::SCFState Struct Reference

#include <init.hpp>

Inheritance diagram for q3::SCFState:

Public Member Functions
	SCFState ()=default
	SCFState (const SCFState &)=default
	SCFState (SCFState &&)=default
virtual	~SCFState ()=default
virtual const SCFEnergies &	energies () const =0
	Return the converged energy breakdown.
SCFState &	operator= (const SCFState &)=default
SCFState &	operator= (SCFState &&)=default

Public Attributes
bool	converged {false}
int	scf_iterations {}

Detailed Description

Abstract base for a converged self-consistent field state.

Produced by an SCFIterator at convergence. Carries the iteration count, the convergence flag, and the energy breakdown (via the energies() accessor). Concrete subtypes add the quantum system snapshot, charge density, and effective potential at the appropriate representation level.

Mirrors the SCFIterator / Diagonalizer / FermiEnergyCalculator pattern: each top-level L4 concept has an abstract base in its folder's init.hpp.

Definition at line 18 of file init.hpp.

Constructor & Destructor Documentation

~SCFState()

virtual q3::SCFState::~SCFState ( )

virtualdefault

SCFState() [1/3]

q3::SCFState::SCFState ( )

default

SCFState() [2/3]

q3::SCFState::SCFState ( SCFState &&  )

default

SCFState() [3/3]

q3::SCFState::SCFState ( const SCFState &  )

default

Member Function Documentation

energies()

virtual const SCFEnergies & q3::SCFState::energies ( ) const

pure virtual

Return the converged energy breakdown.

Implemented in q3::NormConservingPlanewaveKohnShamSCFState, and q3::PlanewaveKohnShamSCFState.

operator=() [1/2]

SCFState & q3::SCFState::operator= ( const SCFState &  )

default

operator=() [2/2]

SCFState & q3::SCFState::operator= ( SCFState &&  )

default

Member Data Documentation

converged

bool q3::SCFState::converged {false}

Definition at line 27 of file init.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::result().

scf_iterations

int q3::SCFState::scf_iterations {}

Definition at line 26 of file init.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::result().

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

• src/layer_4_computation/state/init.hpp