File AnalyticalDipoleIntegralOverGTOsCalculator.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

class AnalyticalDipoleIntegralOverGTOsCalculator

Public Functions

AnalyticalDipoleIntegralOverGTOsCalculator(int angularMomentumA, int angulatMomentumB, double expA, double expB, const Eigen::Vector3d &Ra, const Eigen::Vector3d &Rb, const Eigen::Vector3d &evaluationCoordinate)¶

std::array<double, 3> calculateAnalyticalDipoleElement()¶

Private Functions

double dipoleSS(int dimension)¶

double dipoleSP(double expA, double Ra, double Rb, int dimension)¶

double dipoleSD(double expA, double expB, double Ra, double Rb, double evaluationCoordinate)¶

double dipolePP(double expA, double expB, double Ra, double Rb, double evaluationCoordinate)¶

double dipolePD(double expA, double expB, double Ra, double Rb, double evaluationCoordinate)¶

double dipoleDD(double expA, double expB, double Ra, double Rb, double evaluationCoordinate)¶

Private Members

const double exponentA_¶

const double exponentB_¶

double expSum_¶

const int angularMomentumA_¶

const int angularMomentumB_¶

const Eigen::Vector3d Ra_¶

const Eigen::Vector3d Rb_¶

const Eigen::Vector3d evaluationCoordinate_¶

Eigen::Vector3d Rab_¶

Eigen::Vector3d weightedSum_¶