Template Function helpme::makeCartesianRotationMatrix

Function Documentation

template<typename Real>
Matrix<Real> helpme::makeCartesianRotationMatrix(int angularMomentum, const Matrix<Real> &transformer)

makeCartesianRotationMatrix builds a rotation matrix for unique Cartesian components with a given angular momentum. The algorithm used here is the simple version (eq. 18) from D. M. Elking, J. Comp. Chem., 37 2067 (2016). It’s definitely not the fastest way to do it, but will be revisited if profiling shows it to be an issue.

Parameters:

  • angularMomentum – the angular momentum of the rotation matrix desired.

  • transformer – the matrix R to do the transform defined for a dipole as µ_new = R . µ_old.

Returns:

the rotation matrix