PseudoPotentialProjectorShift

class PseudoPotentialProjectorShift(s_orbital_shift=None, p_orbital_shift=None, d_orbital_shift=None, f_orbital_shift=None, g_orbital_shift=None)

Class for representing projector shift energies for each angular momentum.

Parameters:
  • s_orbital_shift (PhysicalQuantity of type energy.) – The projector shift of the s orbitals.
    Default: 0.0 * eV.
  • p_orbital_shift (PhysicalQuantity of type energy.) – The projector shift of the p orbitals.
    Default: 0.0 * eV.
  • d_orbital_shift (PhysicalQuantity of type energy.) – The projector shift of the d orbitals.
    Default: 0.0 * eV.
  • f_orbital_shift (PhysicalQuantity of type energy.) – The projector shift of the f orbitals.
    Default: 0.0 * eV.
  • g_orbital_shift (PhysicalQuantity of type energy.) – The projector shift of the g orbitals.
    Default: 0.0 * eV.
dOrbitalShift()
Returns:The project shift for the d-orbitals.
Return type:PhysicalQuantity
fOrbitalShift()
Returns:The project shift for the f-orbitals.
Return type:PhysicalQuantity
gOrbitalShift()
Returns:The project shift for the g-orbitals.
Return type:PhysicalQuantity
pOrbitalShift()
Returns:The project shift for the p-orbitals.
Return type:PhysicalQuantity
sOrbitalShift()
Returns:The project shift for the s-orbitals.
Return type:PhysicalQuantity