Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::nddo::OneCenterTwoElectronIntegrals Class Reference

#include <oneCenterTwoElectronIntegrals.h>

Collaboration diagram for Scine::Sparrow::nddo::OneCenterTwoElectronIntegrals:
Collaboration graph

Public Types

using orb_index_t = int
 

Public Member Functions

void setElement (Utils::ElementType e, BasisFunctions basisFunctions=BasisFunctions::spd)
 
void calculateIntegrals ()
 
int getNumberIntegrals () const
 
void set (orb_index_t a, orb_index_t b, orb_index_t c, orb_index_t d, double value)
 
double get (orb_index_t a, orb_index_t b, orb_index_t c, orb_index_t d) const
 
double get (int index) const
 
const Eigen::MatrixXd getIntegralMatrix ()
 
void setSlaterCondonParameters (const SlaterCondonParameters *slaterCondonParameters)
 

Detailed Description

This class calculates all the unique one-center two-electron integrals for a given element.

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