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wavefunction91 / IntegratorXX

Reusable DFT Grids for the Masses
BSD 3-Clause "New" or "Revised" License
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Becke radial quadrature #80

Closed susilehtola closed 11 months ago

susilehtola commented 12 months ago

Add Becke's original radial transform

$$ r = R \frac {1-x} {1+x} $$

as a quadrature method

susilehtola commented 12 months ago

Interestingly, this transform doesn't appear to be half bad. In fact, if you combine it with the modified Chebyshev quadrature of the second type, the convergence is as fast as with other methods!