File oneCenterIntegralContainer.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 OneCenterIntegralContainer

#include <oneCenterIntegralContainer.h>

This class contains smart pointers to one-center two-electron matrices for the atoms in the AtomCollection. Since they are equal for an element type, they are calculated only once per element type.

Public Types

using integralMatrix_t = std::unique_ptr<OneCenterTwoElectronIntegrals>

using Container = std::vector<integralMatrix_t>

Public Functions

OneCenterIntegralContainer()

~OneCenterIntegralContainer()

void clear()

Clear all the contained objects (replaces the pointers by nullptr and deletes the objects).

void set(Utils::ElementType e, integralMatrix_t mat)

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

Private Members

Container matrices_