FixElectricFieldCorrection

class FixElectricFieldCorrection(polarization=None, born_effective_charge=None)

A class to control the update of Polarization and Born Effective Charges analysis during optimization and molecular dynamics with electric field.

It keeps the Polarization and Born Effective Charge fixed to the value calculated with the first configuration passed at initialization of the optimization or molecular dynamics.

Parameters:

• polarization (Polarization | list of Polarization) – Provide the value of Polarization, instead of being calculated internally. When used together with NudgedElasticBand, it must be a list with one entry per image. Single entries can be either None or Polarization.
  Default: The Polarization is calculated internally.

• born_effective_charge (BornEffectiveCharge | list of BornEffectiveCharge) – Provide the value of Born Effective Charge, instead of being calculated internally. When used together with NEB, it must be a list with one analysys object per image.
  Default: The Born Effective Charge is calculated internally.