6. potentials¶
6.1. coulomb¶
All-electron Coulomb potential.
Python | Julia |
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1with np.errstate(divide="ignore", invalid="ignore"):
2 Vcoul = -4 * np.pi * atoms.Z[0] / atoms.G2
3Vcoul[0] = 0
4return op.J(Vcoul * atoms.Sf)
| 1Vcoul = -4.0 .* pi .* atoms.Z[1] ./ atoms.G2
2Vcoul[1] = 0.0
3return op_J(atoms, Vcoul .* atoms.Sf)
|