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Man Pages


Manual Reference Pages  -  SC_POINTINPUTDATA (3)

NAME

sc::PointInputData - Contains data needed at each point by a DenFunctional.

CONTENTS

Synopsis

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

Generated automatically by Doxygen for MPQC from the source code.

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Version 2.3.1 SC::POINTINPUTDATA (3) Sun Apr 3 2016

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