DipoleMatrixCalculator.h

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#ifndef SPARROW_DIPOLEMATRIXCALCULATOR_H
#define SPARROW_DIPOLEMATRIXCALCULATOR_H

#include <Utils/Typenames.h>
#include <exception>

namespace Scine {
namespace Utils {
class DipoleMatrix;
}
namespace Sparrow {

class DipoleMatrixTypeNotAvailableException : public std::exception {
 public:
  const char* what() const noexcept final {
    return "Matrix type not available";
  }
};

enum class IntegralMethod { ObaraSaika, ClosedForm };

class DipoleMatrixCalculator {
 public:
  virtual ~DipoleMatrixCalculator() = default;
  virtual const Utils::DipoleMatrix& getAODipoleMatrix() const = 0;
  virtual Utils::DipoleMatrix getMODipoleMatrix() const = 0;
  virtual void setAODipoleMatrix(Utils::DipoleMatrix dipoleMatrix) = 0;
  virtual void fillDipoleMatrix(const Eigen::RowVector3d& dipoleEvaluationCoordinate) = 0;

  virtual void initialize() = 0;
  virtual void setIntegralMethod(const IntegralMethod& IntegralMethod) = 0;
  virtual bool isValid() const = 0;
  virtual void invalidate() = 0;
};

} // namespace Sparrow
} // namespace Scine

#endif // SPARROW_DIPOLEMATRIXCALCULATOR_H