UpdateElectricFieldCorrection

class UpdateElectricFieldCorrection(max_displacement=None)

A class to control the update of Polarization and Born Effective Charges analysis during optimization and molecular dynamics with electric field. The update is controlled by the maximum displacement between two molecular dynamics or optimization steps.

Parameters:

max_displacement (PhysicalQuantity of type length.) – The maximum displacement required to consider a configuration equivalent to a cached one. For the most accurate results (i.e., update at every change in configuration), select 0.0 * Ang. For less frequent update, increase this parameter.
Default: 0.0 * Ang

maxDisplacement()

Returns:

the maximum atomic displacement to consider two configuration different.

Return type:

PhysicalQuantity of type length.