File Global2c2eTerms.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

struct RotationTerm

Public Functions

RotationTerm(unsigned int p1, unsigned int p2, GeneralTypes::rotationOrbitalPair f1, GeneralTypes::rotationOrbitalPair f2, GeneralTypes::rotationOrbitalPair f3, GeneralTypes::rotationOrbitalPair f4)

Public Members

GeneralTypes::rotationOrbitalPair f1_

GeneralTypes::rotationOrbitalPair f2_

GeneralTypes::rotationOrbitalPair f3_

GeneralTypes::rotationOrbitalPair f4_

unsigned int pair1_

unsigned int pair2_

class Global2c2eTerms

Public Types

using RotationTerms = std::list<RotationTerm>

using RotationTermsArray = std::vector<std::vector<RotationTerms>>

using orb_index_t = int

using orbPair_index_t = int

Public Functions

const RotationTerms &getTermList(orbPair_index_t op1, orbPair_index_t op2) const

Private Static Functions

static RotationTermsArray createRotationTerms()

static void createTerm(RotationTermsArray &expressions, std::array<int, 8> i)

static bool compatibleOrbitals(int a, int b)