MolecularCartesianCoordinateSystem

Mirrors the standard Cartesian coordinate system in almost all regards, but forces an embedding

name: str

 

__init__(self, masses, coords, dummy_positions=None, converter_options=None, **opts): 
  • molecule: AbstractMolecule
  • converter_options: Any
  • opts: Any

 

to_state(self, serializer=None): 

 

@classmethod
from_state(cls, data, serializer=None): 

 

pre_convert_to(self, system, opts=None): 

 

set_embedding(self): 

Sets up the embedding options…

  • :returns: _

 

jacobian(self, coords, system, order=None, strip_dummies=None, converter_options=None, analytic_deriv_order=None, **kwargs): 

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