sc_PointInputData (3) - Linux Man Pages

NAME

sc::PointInputData -

Contains data needed at each point by a DenFunctional.

SYNOPSIS


#include <functional.h>

Classes


struct SpinData

Public Types


enum { X = BatchElectronDensity::X, Y = BatchElectronDensity::Y, Z = BatchElectronDensity::Z }

enum { XX = BatchElectronDensity::XX, YX = BatchElectronDensity::YX, YY = BatchElectronDensity::YY, ZX = BatchElectronDensity::ZX, ZY = BatchElectronDensity::ZY, ZZ = BatchElectronDensity::ZZ }

Public Member Functions


void compute_derived (int spin_polarized, int need_gradient, int need_hessian)

PointInputData (const SCVector3 &r_)

Public Attributes


SpinData a

SpinData b

double gamma_ab

const SCVector3 & r

Detailed Description

Contains data needed at each point by a DenFunctional.

Author

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