File PM6DiatomicParameters.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

namespace nddo

class PM6DiatomicParameters : public Scine::Sparrow::nddo::DiatomicParameters

#include <PM6DiatomicParameters.h>

Class for the storage of pairwise parameters in the PM6 method. (only those needed at runtime)

Public Functions

PM6DiatomicParameters(Utils::ElementType e1 = Utils::ElementType::none, Utils::ElementType e2 = Utils::ElementType::none)

void setAlpha(double a)

double alpha() const

void setX(double x)

double x() const

Private Members

double alpha_ = {0.0}

double x_ = {0.0}