src/EamSetflInteractions.cpp
// Evaluate 2nd derivatives necessary for cubic spline interpolation
Evaluate 2nd derivatives necessary for cubic spline interpolation
Evaluate 2nd derivatives necessary for cubic spline interpolation
void EamSetflInteractions::Evaluate2ndDerivatives(){
	y2embeddingValues=EvaluateSpline2ndDerivative(embeddingValues, drho);			
	y2densityValues=EvaluateSpline2ndDerivative(densityValues, dr);
	y2pairValues=EvaluateSpline2ndDerivative(pairValues, dr);
}
void EamSetflInteractions :: Evaluate2ndDerivatives ( ) { y2embeddingValues = EvaluateSpline2ndDerivative ( embeddingValues , drho ) ; y2densityValues = EvaluateSpline2ndDerivative ( densityValues , dr ) ; y2pairValues = EvaluateSpline2ndDerivative ( pairValues , dr ) ; }
Evaluate 2nd derivatives necessary for cubic spline interpolation
Evaluate 2nd derivatives necessary for cubic spline interpolation
// 2nd derivative vectors