Psi4
Public Member Functions | Protected Attributes | List of all members
psi::ContractOverDensityFunctor Class Reference

#include <potentialint.h>

Public Member Functions

 ContractOverDensityFunctor (size_t, double *charges, SharedMatrix D)
 
void operator() (int bf1, int bf2, int center, double integral)
 

Protected Attributes

double ** pD_
 Pointer to the density matrix. More...
 
double * charges_
 The array of charges. More...
 

Constructor & Destructor Documentation

psi::ContractOverDensityFunctor::ContractOverDensityFunctor ( size_t  ,
double *  charges,
SharedMatrix  D 
)
inline

Member Function Documentation

void psi::ContractOverDensityFunctor::operator() ( int  bf1,
int  bf2,
int  center,
double  integral 
)
inline

Member Data Documentation

double* psi::ContractOverDensityFunctor::charges_
protected

The array of charges.

double** psi::ContractOverDensityFunctor::pD_
protected

Pointer to the density matrix.

A functor, to be used with PCMPotentialInt, that just contracts potential integrals and the density matrix, over the basis function indices, giving the charge expectation value.


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