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

#include <oneCenterSlaterIntegral.h>

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

Public Member Functions

void setPrincipal (int na, int nb, int nc, int nd)
 
void setAngular (int la, int lb, int lc, int ld)
 
void setExponents (double ea, double eb, double ec, double ed)
 
double calculate (int l)
 

Detailed Description

Calculation of the one-centre integrals (related to Slater-Condon parameters) according to Kumar, Mishra, J. Phys., 1987, 29, 385-390. https://doi.org/10.1007/BF02845776 The calculation is not optimized for performance as it does not need to be fast. NB: this returns U^l(a,b,c,d) = R^k(a,c,b,d) as defined in other papers.

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