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

#include <OneCenterTwoElectronCalculator.h>

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

Public Member Functions

 OneCenterTwoElectronCalculator ()
 constructor
 
double getIntegral (int ind, const SlaterCondonParameters *p)
 

Static Public Member Functions

static void setIndexes ()
 Generates the set of used indexes for the one center two electrons statically This functions defines the first time the indexes through the private method setUniqueIndexes(). The generated index array (containing all the possible orbital combination, so a 9x9x9x9 array) contains for each element the index of the corresponding integral value.
 
static int getIndex (int i, int j, int k, int l)
 

Detailed Description

This class implements formulas for the calculation of the one-center two-electron integrals from 14 Slater-Condon parameters and three radial parameters. The main reference is Pelikan, P; Turi Nagy L., Chemical Papers, 1974, 28, 594-598. The indexes used here are the same as in the reference minus one. In formula 17 of the reference, sqrt(12) is used instead of 12. In formula 54, R1sppd would be correct instead of R1spdd In formulas 51, 53, 56, 57, R2sppd is R2sdpp

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