MPQC  3.0.0-alpha
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 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 Sun Jan 26 2020 23:24:09 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.