Template Function helpme::cartesianTransform¶
Defined in File cartesiantransform.h
Function Documentation¶
-
template<typename Real>
Matrix<Real> helpme::cartesianTransform(int maxAngularMomentum, bool transformOnlyThisShell, const Matrix<Real> &transformer, const Matrix<Real> &transformee)¶ cartesianTransform transforms a list of a cartesian quantities to a different basis. Assumes a list of quantities are to be transformed (in place) and all angular momentum components up to and including the specified maximum are present in ascending A.M. order.
- Parameters:
maxAngularMomentum – the angular momentum of the incoming quantity.
transformOnlyThisShell – if true, only the shell with angular momentum specified will be transformed
transformer – the matrix R to do the transform defined for a dipole as µ_new = R . µ_old.
transformee – the quantity to be transformed, stored as nAtoms X nComponents, with components being the fast running index.