JDFTx  1.7.0
IonInfo.h File Reference
#include <electronic/SpeciesInfo.h>
#include <electronic/IonicMinimizer.h>
#include <core/matrix.h>
#include <core/ScalarField.h>
#include <core/Thread.h>


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


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