sc::PointInputData Struct Reference

Contains data needed at each point by a DenFunctional. More...

#include <chemistry/qc/dft/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.

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The documentation for this struct was generated from the following file:

• src/lib/chemistry/qc/dft/functional.h