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) – class containing options related to geometry optimization. Only the options max_forces, max_steps, max_step_length and max_stress will be used.
    Default: Default values for 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
  • optimized_method (LBFGS | FIRE) – The optimizer to use for optimizing the structure.
    Default: LBFGS
  • number_of_fixed_atoms (int) – Number of atoms to automatically fix during NEB. The atoms to be fixed are automatically chosen as the ones farthest from transition. Usually fixing 1 atom prevents translations, a second rotations, and a third torsions. 0 to disable.
    Default:: 0
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
isDefault()
Returns:Whether this object was build with default parameters only
Return type:bool
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