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 Mon Apr 28 2025 00:00:00 for MPQC 2.3.1 using the documentation package Doxygen 1.13.2.