pyscfad.xtb.util.ke_cutoff_ewald#

pyscfad.xtb.util.ke_cutoff_ewald(a, precision=1e-08)[source]#

Kinetic energy cutoff for Ewald summation.

\[\int_{G_0}^{\infty} dG 4\pi G^2 \frac{4\pi}{G^2} e^{-\frac{G^2}{4a^2}} < \epsilon\]