File ElementParameters.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 ElementParameters

#include <ElementParameters.h>

This class holds the pointers to the element-specific runtime parameters

Public Types

using par_t = std::unique_ptr<AtomicParameters>

using PPContainer = std::vector<par_t>

Public Functions

ElementParameters()

void clear()

bool isSet(Utils::ElementType e) const

void set(Utils::ElementType e, par_t parameters)

const AtomicParameters &get(Utils::ElementType e) const

Private Members

PPContainer parameters_