Molecular potential sphc#33
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Merge pull request #31 from HyQD/molecular_potential_sphc
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Handle zero-position nucleus in
clamped_molecular_potential_PoissonPreviously, passing a nucleus at the origin would raise a$-Z/r$ is added directly to the $L=0, M=0$ coefficient (as $-Z\sqrt{4\pi}/r$ ), consistent with the behaviour of
ValueErrorfromcartesian_to_spherical, since spherical angles are undefined for the zero vector. This change adds an explicit check: if a nuclear position is the zero vector, the analytic Coulomb potentialclamped_molecular_potential_quadrature.