File oneCenterSlaterIntegral.h¶

Copyright

This code is licensed under the 3-clause BSD license.

Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.

See LICENSE.txt for details.

namespace Scine

namespace Sparrow

namespace nddo

class OneCenterSlaterIntegral

#include <oneCenterSlaterIntegral.h>

Calculation of the one-centre integrals (related to Slater-Condon parameters) according to Kumar, Mishra, J. Phys., 1987, 29, 385-390. 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.

Public Functions

OneCenterSlaterIntegral()¶

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)¶

Private Functions

bool validLValue() const¶

void computeHelperVariables()¶

double calculateFactor()¶

double calculateFirstTerm()¶

double calculateSecondTerm()¶

double calculateThirdTerm()¶

double calculateSecondSumTerm(int ll)¶

double calculateThirdSumTerm(int ll)¶

long long int factorial(int n)¶: Factorial, works up to n = 20.

Private Members

int l_¶

int na_¶

int nb_¶

int nc_¶

int nd_¶

int la_¶

int lb_¶

int lc_¶

int ld_¶

double ea_¶

double eb_¶

double ec_¶

double ed_¶

int n1_¶

int n2_¶

double e1_¶

double e2_¶

Private Static Functions

static std::array<long long int, 20> createFactorialArrayUpTo20()¶