ReactionPathModes

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Methods and Properties 

zero_gradient_cutoff: float

 

@classmethod
get_rp_modes(cls, gradient, f_matrix, mass_spec, remove_transrot=True, dimensionless=False, mass_weighted=None, zero_freq_cutoff=None, return_gmatrix=False, projector=None, zero_gradient_cutoff=None, use_max_gradient_cutoff=True, gradient_check_transformation=None, return_indices=False):

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@classmethod
from_grad_fg(cls, basis, gradient, f_matrix, mass_spec, remove_transrot=True, dimensionless=False, zero_freq_cutoff=None, mass_weighted=None, origin=None, projector=None, zero_gradient_cutoff=None, gradient_check_transformation=None, return_status=False, **opts):

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Generates normal modes from the specified F and G matrices

  • basis: Any
  • f_matrix: Any

    second derivatives of the potential

  • mass_spec: Any
  • mass_units: Any
  • remove_transrot: Any
  • opts: Any
  • :returns: _

 

@classmethod
from_molecule(cls, mol, dimensionless=False, use_internals=None, potential_derivatives=None, project_transrot=True, zero_freq_cutoff=None, masses=None, zero_gradient_cutoff=None, return_status=False, gradient_check_internals=None, gradient_check_transformation=None, **opts):

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@classmethod
from_modes_and_grad(cls, modes: Psience.Modes.MixtureModes.MixtureModes, grad: numpy.ndarray, zero_gradient_cutoff=None, use_max_gradient_cutoff=True, return_status=False, mass_weighted=None, **projection_opts):

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