theochem / cgrid

C++ version of horton (2.x) grid functionality
GNU General Public License v3.0
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Cubic splines #34

Open tovrstra opened 5 years ago

tovrstra commented 5 years ago

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:

tovrstra commented 5 years ago

(The current implementation has cubic splines on a uniform grid.)