OptimizeTransitionPathParameters

class OptimizeTransitionPathParameters(optimize_geometry_parameters=None, number_of_images=None, image_distance=None, spring_constant=None, climbing_image=None, optimizer_method=None, number_of_fixed_atoms=None)
Parameters:

  • optimize_geometry_parameters (OptimizeGeometryParameters) – The parameters to use for optimizing the geometry. Note that pre_step_hook and post_step_hook must be left unset.
    Default: OptimizeGeometryParameters()

  • number_of_images (int | None) – Number of images (added to the initial and final configuration) requested for the transition. Either number_of_images or image_distance is specified, but not both.
    Default: None.

  • image_distance (PhysicalQuantity of type lenght | None) – Distance between the coordinates of successive configurations in the series of configurations. Either number_of_images or image_distance is specified, but not both.
    Default: 0.5 Angstrom

  • spring_constant (PhysicalQuantity of type eV/Ang**2) – The spring constant used for the NEB relaxation.
    Default: 5.0*(eV/Ang**2)

  • climbing_image (bool) – Flag indicating if the climbing image algorithm should be used to find a transition state.
    Default: True

  • optimizer_method (LBFGS | FIRE) – The optimizer to use for optimizing the structure.
    Default: LBFGS

  • number_of_fixed_atoms –
    Deprecated: from v2020.09.

climbingImage()
Returns:

Flag indicating if the climbing image algorithm should be used to find a transition state.

Return type:

bool

imageDistance()
Returns:

Distance between the coordinates of successive configurations in the series of configurations

Return type:

PhysicalQuantity of type length | None

numberOfFixedAtoms()
Returns:

Number of atoms to be fixed during NEB

Return type:

int

numberOfImages()
Returns:

Number of images required for transition.

Return type:

int | None

optimizeGeometryParameters()
Returns:

The parameters used for optimization of transition paths. Only the options max_forces, max_steps, max_step_length and max_stress will be used.

Return type:

OptimizeGeometryParameters

optimizerMethod()
Returns:

The optimizer to use for optimizing the structure.

Return type:

LBFGS | FIRE

springConstant()
Returns:

The spring constant used for the NEB relaxation.

Return type:

PhysicalQuantity of type eV/Ang**2

uniqueString()

Return a unique string representing the state of the object.