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field

Add a static external field to the Hamiltonian. This command can appear in the global context.

Options

component

Component of the applied operator. For example

dft(
  structure(formula = HF bond_length = 1 angstrom)
  ao = DZP
  xc = PBE
  field(
    operator = electric_dipole
    component = z
    strength = 0.02
  )
)
applies a dipole electric field in the z direction.

This option is mandatory.

  • The type is string
  • There is no default value.
operator

Operator that describes the type of external field.

This option is mandatory.

  • The type is string
  • There is no default value.
  • The value must be one of:
strength

Field strength in atomic units.

This option is mandatory.

  • The type is real
  • There is no default value.