5.21.10. tools.get_dipole¶
- eminus.tools.get_dipole(scf, n=None)[source]¶
Calculate the electric dipole moment.
This function does not account for periodicity, it may be a good idea to center the system.
Reference: J. Chem. Phys. 155, 224109.
- Parameters:
scf – SCF object.
- Keyword Arguments:
n – Real-space electronic density.
- Returns:
Electric dipole moment in e * Bohr.