MPQC 2.3.1
sc::PointInputData Struct Reference

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

#include <functional.h>

Collaboration diagram for sc::PointInputData:

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 SCVector3r

Detailed Description

Contains data needed at each point by a DenFunctional.


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

Generated at Fri Jan 31 2025 00:00:00 for MPQC 2.3.1 using the documentation package Doxygen 1.14.0.