sc_PointInputData (3) Linux Manual Page

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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