sc_PointInputData man 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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Info

Mon May 15 2017 Version 2.3.1 MPQC