RepulsionParameters.h

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#ifndef SPARROW_DFTB_REPULSIONPARAMETERS_H
#define SPARROW_DFTB_REPULSIONPARAMETERS_H

#include <vector>

namespace Scine {
namespace Sparrow {
namespace dftb {

struct RepulsionParameters {
  struct Spline {
    double start;
    double end;
    double c0;
    double c1;
    double c2;
    double c3;
  };

  int nSplineInts;
  double cutoff;
  double a1, a2, a3; // Coefficients for exponential part of repulsion
  std::vector<Spline> splines;
  double c4, c5; // For last spline
};

} // namespace dftb

} // namespace Sparrow
} // namespace Scine
#endif // SPARROW_DFTB_REPULSIONPARAMETERS_H