File MMTermCreator.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

namespace multipole

class MMTermCreator

Public Functions

void add(const MultipoleChargePair &cp)

MultipoleMultipoleInteraction computeList() const

unsigned int size() const

Private Functions

bool equivalent(const MultipoleChargePair &p1, const MultipoleChargePair &p2)

double fromEnum(ChargeDistance d) const

Private Members

std::list<MultipoleChargePair> terms_