6. potentials#

6.1. coulomb#

All-electron Coulomb potential.

Python	Julia
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)

Python

Julia

with np.errstate(divide='ignore', invalid='ignore'):
    Vcoul = -4 * np.pi * atoms.Z[0] / atoms.G2
Vcoul[0] = 0
return op.J(Vcoul * atoms.Sf)

Vcoul = -4.0 .* pi .* atoms.Z[1] ./ atoms.G2
Vcoul[1] = 0.0
return op_J(atoms, Vcoul .* atoms.Sf)