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gaussiankineticintegral.h
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1 #ifndef GAUSSIANTYPEKINETICINTEGRAL_H
2 #define GAUSSIANTYPEKINETICINTEGRAL_H
3 
4 #include <armadillo>
5 //#include <math/hermiteexpansioncoefficient.h>
7 
8 class Vector3;
9 
10 using namespace arma;
11 
13 
15 {
16 public:
17  explicit GaussianKineticIntegral(int angularMomentumMax);
18  void set(const Vector3 &corePositionA, const Vector3 &corePositionB,
19  const GaussianPrimitiveOrbital &primitiveA, const GaussianPrimitiveOrbital &primitiveB);
20  double kineticIntegral(int dim, int iA, int iB);
21  double kineticIntegral(int iA, int jA, int kA, int iB, int jB, int kB);
22  double kineticIntegral(const GaussianPrimitiveOrbital &primitiveA, const GaussianPrimitiveOrbital &primitiveB);
23 protected:
24  double m_exponentB;
25  double m_exponentSum;
26 
27 // HermiteExpansionCoefficient m_hermiteExpansionCoefficient;
29 };
30 
31 #endif // GAUSSIANTYPEKINETICINTEGRAL_H