EamPotentialSt Struct Reference

Derived struct for an EAM potential. More...

Collaboration diagram for EamPotentialSt:

Data Fields
real_t	cutoff
	potential cutoff distance in Angstroms More...
real_t	mass
	mass of atoms in intenal units More...
real_t	lat
	lattice spacing (angs) of unit cell More...
char	latticeType [8]
	lattice type, e.g. More...
char	name [3]
	element name More...
int	atomicNo
	atomic number More...
int(*	force )(SimFlat *s)
	function pointer to force routine More...
void(*	print )(FILE *file, BasePotential *pot)
void(*	destroy )(BasePotential **pot)
	destruction of the potential More...
InterpolationObject *	phi
	Pair energy. More...
InterpolationObject *	rho
	Electron Density. More...
InterpolationObject *	f
	Embedding Energy. More...
real_t *	rhobar
	per atom storage for rhobar More...
real_t *	dfEmbed
	per atom storage for derivative of Embedding More...
HaloExchange *	forceExchange
ForceExchangeData *	forceExchangeData

Detailed Description

Derived struct for an EAM potential.

Uses table lookups for function evaluation. Polymorphic with BasePotential.

See Also

BasePotential

Definition at line 121 of file eam.c.

Field Documentation

int EamPotentialSt::atomicNo

atomic number

Definition at line 128 of file eam.c.

real_t EamPotentialSt::cutoff

potential cutoff distance in Angstroms

Definition at line 123 of file eam.c.

void(* EamPotentialSt::destroy)(BasePotential **pot)

destruction of the potential

Definition at line 131 of file eam.c.

real_t* EamPotentialSt::dfEmbed

per atom storage for derivative of Embedding

Definition at line 137 of file eam.c.

InterpolationObject* EamPotentialSt::f

Embedding Energy.

Definition at line 134 of file eam.c.

int(* EamPotentialSt::force)(SimFlat *s)

function pointer to force routine

Definition at line 129 of file eam.c.

HaloExchange* EamPotentialSt::forceExchange

Definition at line 138 of file eam.c.

ForceExchangeData* EamPotentialSt::forceExchangeData

Definition at line 139 of file eam.c.

real_t EamPotentialSt::lat

lattice spacing (angs) of unit cell

Definition at line 125 of file eam.c.

char EamPotentialSt::latticeType[8]

lattice type, e.g.

FCC, BCC, etc.

Definition at line 126 of file eam.c.

real_t EamPotentialSt::mass

mass of atoms in intenal units

Definition at line 124 of file eam.c.

char EamPotentialSt::name[3]

element name

Definition at line 127 of file eam.c.

InterpolationObject* EamPotentialSt::phi

Pair energy.

Definition at line 132 of file eam.c.

void(* EamPotentialSt::print)(FILE *file, BasePotential *pot)

Definition at line 130 of file eam.c.

InterpolationObject* EamPotentialSt::rho

Electron Density.

Definition at line 133 of file eam.c.

real_t* EamPotentialSt::rhobar

per atom storage for rhobar

Definition at line 136 of file eam.c.

---

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

• eam.c