IonInfo.h File Reference

#include <electronic/SpeciesInfo.h>
#include <electronic/IonicMinimizer.h>
#include <core/matrix.h>
#include <core/ScalarField.h>
#include <core/Thread.h>

Classes
class	IonInfo
	Container class for ionic system: collection of species, each with several atoms. More...

Enumerations
enum	CoordsType { CoordsLattice, CoordsCartesian }
	Coordinate system for ion positions.
enum	ForcesOutputCoords { ForcesCoordsPositions, ForcesCoordsLattice, ForcesCoordsCartesian, ForcesCoordsContravariant }
	Coordinate system for force output:
enum	coreOverlapCheck { additive, vector, none }
	Check method used for determining whether pseudopotential cores overlap.

Detailed Description

Class IonInfo and related definitions