VelocityProjectionOptimization

class VelocityProjectionOptimization(time_step=None, initial_direction=None)

Optimization method based on a Verlet integration scheme.

Parameters:

• time_step (PhysicalQuantity with time units or None) – The time step used in the optimization scheme. A smaller time step will result in a more accurate integration, but will also require more computational time. A larger time step will require less time, but may result in a less accurate integration.

• initial_direction (numpy.ndarray of PhysicalQuantity with length units per time units or None) – The initial direction (velocities) for the optimizer. If None, the initial velocities are set to zero.

scfInitialGuess()

Returns:

The SCF initial guess used for the Verlet optimizer; always the previous configuration.

Return type:

UsePreviousConfiguration

uniqueString()

Return a unique string representing the state of the object.