File atomicGTOs.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

This header file contains functions that allow for common notation for common things that can be done at a different degree of derivatives.

This header contains alias definitions defining which classes to use for the different degrees of derivatives.

namespace Utils

class AtomicGTOs

#include <atomicGTOs.h>

Class containing the GTO expansions for one atom.

Public Functions

bool hasS() const

bool hasP() const

bool hasD() const

void setS(GTOExpansion g)

void setP(GTOExpansion g)

void setD(GTOExpansion g)

const GTOExpansion &s() const

const GTOExpansion &p() const

const GTOExpansion &d() const

Private Members

bool validS_ = {false}

bool validP_ = {false}

bool validD_ = {false}

GTOExpansion s_

GTOExpansion p_

GTOExpansion d_