We should have a C++ CubicSpline class with a Python wrapper, which is derived from the ScalarFunction class, such that it can be used for an efficient evaluation of spherical functions and (spherical harmonic)x(radial function) within a cutoff. Basic features that should be supported:
Arbitrary positions of the spline grid points should be supported. Don't work with transformations of the x-axis.
First and Second derivatives of the spline, no inverses.
Constructor should work with either function values only (and solve for derivatives), or function values and derivatives on the grid.
We should have a C++
CubicSpline
class with a Python wrapper, which is derived from the ScalarFunction class, such that it can be used for an efficient evaluation of spherical functions and (spherical harmonic)x(radial function) within a cutoff. Basic features that should be supported: