sc::pointinputdata(3)
NAME
sc::PointInputData - Contains data needed at each point by a
DenFunctional.
SYNOPSIS
#include <functional.h> 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 Classes struct SpinData
Detailed Description
Contains data needed at each point by a DenFunctional.
Author
- Generated automatically by Doxygen for MPQC from the source code.