File OrbitalRotation.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

template<Utils::derivOrder O>
class OrbitalRotation

Public Functions

OrbitalRotation(int l1, int l2)

double setVector(const Eigen::Vector3d &Rab)

void evaluate()

const Utils::AutomaticDifferentiation::Value3DType<O> &getRotationCoefficient(GeneralTypes::rotationOrbitalPair p) const

Private Functions

double setUpOrderDependentValues(const Eigen::Vector3d &Rab)

bool onlyZComponent() const

void fillRotVector()

Private Members

template<>
Utils::AutomaticDifferentiation::Value3DType<O> rotVector[35]

const bool needsP

const bool needsD

const double sqrt3

const Utils::AutomaticDifferentiation::Value3DType<O> nullDeriv

const Utils::AutomaticDifferentiation::Value3DType<O> oneDeriv

Utils::AutomaticDifferentiation::Value3DType<O> X

Utils::AutomaticDifferentiation::Value3DType<O> Y

Utils::AutomaticDifferentiation::Value3DType<O> Z

Utils::AutomaticDifferentiation::Value3DType<O> R

Utils::AutomaticDifferentiation::Value3DType<O> planeProj

Utils::AutomaticDifferentiation::Value3DType<O> cosa

Utils::AutomaticDifferentiation::Value3DType<O> cosb

Utils::AutomaticDifferentiation::Value3DType<O> sina

Utils::AutomaticDifferentiation::Value3DType<O> sinb

Utils::AutomaticDifferentiation::Value3DType<O> sin2b

Utils::AutomaticDifferentiation::Value3DType<O> sin2a

Utils::AutomaticDifferentiation::Value3DType<O> cos2b

Utils::AutomaticDifferentiation::Value3DType<O> cos2a

Utils::AutomaticDifferentiation::Value3DType<O> saca

Utils::AutomaticDifferentiation::Value3DType<O> sbcb

Utils::AutomaticDifferentiation::Value3DType<O> dc2am1