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sc::PointInputData(3) MPQC sc::PointInputData(3)

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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Sun Oct 4 2020 Version 2.3.1