IonInfo.h File Reference

#include <electronic/SpeciesInfo.h>
#include <electronic/IonicMinimizer.h>
#include <electronic/IonicGaussianPotential.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.
enum	VDWstyle { VDW_D2 , VDW_D3 }
	Style of vdW correction.

Detailed Description

Class IonInfo and related definitions