Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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oneCenterSlaterIntegral.h
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1 
8 #ifndef SPARROW_ONECENTERSLATERINTEGRAL_H
9 #define SPARROW_ONECENTERSLATERINTEGRAL_H
10 
11 #include <array>
12 #include <boost/math/special_functions/factorials.hpp>
13 
14 namespace Scine {
15 namespace Sparrow {
16 
17 namespace nddo {
18 
28 class OneCenterSlaterIntegral {
29  public:
30  OneCenterSlaterIntegral() = default;
31  void setPrincipal(int na, int nb, int nc, int nd);
32  void setAngular(int la, int lb, int lc, int ld);
33  void setExponents(double ea, double eb, double ec, double ed);
34 
35  double calculate(int l);
36 
37  private:
38  bool validLValue() const;
39  void computeHelperVariables();
40  double calculateFactor();
41  double calculateFirstTerm();
42  double calculateSecondTerm();
43  double calculateThirdTerm();
44  double calculateSecondSumTerm(int ll);
45  double calculateThirdSumTerm(int ll);
46 
47  int l_;
48  int na_, nb_, nc_, nd_;
49  int la_, lb_, lc_, ld_;
50  double ea_, eb_, ec_, ed_;
51  int n1_, n2_; // NB: double of value in Ref.
52  double e1_, e2_; // NB: double of value in Ref.
53 };
54 
55 } // namespace nddo
56 
57 } // namespace Sparrow
58 } // namespace Scine
59 #endif // SPARROW_ONECENTERSLATERINTEGRAL_H
Scine::Sparrow::nddo::OneCenterSlaterIntegral
Definition: oneCenterSlaterIntegral.h:28