GTODipoleMatrixBlock.h

Go to the documentation of this file.

#ifndef SPARROW_GTODIPOLEMATRIXBLOCK_H
#define SPARROW_GTODIPOLEMATRIXBLOCK_H

#include <Sparrow/Implementations/DipoleMatrixCalculator.h>
#include <Sparrow/Implementations/Nddo/Utils/IntegralsEvaluationUtils/GTOOverlapMatrixBlock.h>
#include <Utils/DataStructures/GtoExpansion.h>
#include <Utils/Typenames.h>
#include <Eigen/Core>
#include <array>

namespace Scine {

namespace Utils {
class GtoExpansion;
} // namespace Utils

namespace Sparrow {

class GTODipoleMatrixBlock {
 public:
  using oneDimensionalArray = std::array<double, 3>;
  using twoDimensionalArray = std::array<oneDimensionalArray, 3>;
  using threeDimensionalArray = std::array<twoDimensionalArray, 3>;

  GTODipoleMatrixBlock();

  void setIntegralMethod(IntegralMethod method);
  void initialize(const Eigen::RowVector3d& Ra, const Eigen::RowVector3d& Rb,
                  const Eigen::RowVector3d& dipoleEvaluationCoordinate, double expA, double expB,
                  const Utils::GtoExpansion& gtoA, const Utils::GtoExpansion& gtoB);

  std::array<Eigen::MatrixXd, 3> createSTOBlock(const Utils::GtoExpansion& gtoA, const Utils::GtoExpansion& gtoB,
                                                const Eigen::RowVector3d& Ra, const Eigen::RowVector3d& Rb,
                                                const Eigen::Vector3d& Rab, const Eigen::Vector3d& dipoleEvaluationCoordinate);

 private:
  void dOrbitalsFromSixCartesianToFiveRealSolidHarmonics();
  static double getNormalizationFactorAndCoefficient(int GaussTypeFunctionIndexA, int GaussTypeFunctionIndexB,
                                                     const Utils::GtoExpansion& gtoA, const Utils::GtoExpansion& gtoB,
                                                     double expCoefficientS_00, const Eigen::Vector3d& Rab);
  void calculateAnalyticalDipoleIntegrals(int GaussTypeFunctionIndexA, int GaussTypeFunctionIndexB,
                                          const Utils::GtoExpansion& gtoA, const Utils::GtoExpansion& gtoB,
                                          const Eigen::RowVector3d& Ra, const Eigen::RowVector3d& Rb,
                                          const Eigen::Vector3d& dipoleEvaluationCoordinate);
  void calculateSingleGTFPair(int GaussTypeFunctionIndexA, int GaussTypeFunctionIndexB, const Utils::GtoExpansion& gtoA,
                              const Utils::GtoExpansion& gtoB, const Eigen::RowVector3d& Ra, const Eigen::RowVector3d& Rb,
                              const Eigen::Vector3d& Rab, const Eigen::Vector3d& dipoleEvaluationCoordinate);
  void calculateSingleGTFPairIntegralOverShell(const Utils::GtoExpansion& gtoA, const Utils::GtoExpansion& gtoB,
                                               double exponentSum);
  void createBlockForOneGTFOverShell(double normalizedCoefficientPrefactor);

  int startAOonA_;
  int startAOonB_;
  int orbitalShellSizeA_;
  int orbitalShellSizeB_;
  std::array<Eigen::Matrix<double, 6, 6>, 3> dipoleComponentsBlocks_;
  std::array<nddo::AngularMomentum, 10> AOMomenta_;
  std::array<int, 10> AOIndexes_;
  oneDimensionalArray PminusA_;
  oneDimensionalArray PminusB_;
  oneDimensionalArray PminusC_;
  threeDimensionalArray overlapIntegral_;
  threeDimensionalArray dipoleIntegral_;
  IntegralMethod method_;
};

} // namespace Sparrow
} // namespace Scine

#endif // SPARROW_GTODIPOLEMATRIXBLOCK_H