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Cubic splines #34

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tovrstra opened this issue Jan 23, 2019 · 1 comment
Open

Cubic splines #34

tovrstra opened this issue Jan 23, 2019 · 1 comment

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

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