DipoleSurface

Provides a unified interface to working with dipole surfaces. Currently basically no fancier than a regular surface (although with convenient loading functions), but dipole-specific stuff could come

 

__init__(self, mu_x, mu_y, mu_z): 
  • mu_x: Surface

    X-component of dipole moment

  • mu_y: Surface

    Y-component of dipole moment

  • mu_z: Surface

    Z-component of dipole moment

 

@property
center(self): 

 

@property
ref(self): 

 

@property
expansion_tensors(self): 

 

@staticmethod
get_log_values(log_file, keys=('StandardCartesianCoordinates', 'DipoleMoments')): 

 

@classmethod
from_log_file(cls, log_file, coord_transf, keys=('StandardCartesianCoordinates', 'DipoleMoments'), tol=0.001, **opts): 

Loads dipoles from a Gaussian log file and builds a dipole surface by interpolating. Obviously this only really works if we have a subset of “scan” coordinates, so at this stage the user is obligated to furnish a function that’ll take a set of Cartesian coordinates and convert them to “scan” coordinates. Coordinerds can be helpful with this, as it provides a convenient syntax for Cartesian <-> ZMatrix conversions

  • log_file: str

    a Gaussian log file to pull from

  • :returns: _

 

@classmethod
from_fchk_file(cls, fchk_file, **opts): 

Loads dipoles from a Gaussian formatted checkpoint file and builds a dipole surface via a linear approximation

  • fchk_file: Any

    a Gaussian fchk file to pull from

  • log_file: str
  • :returns: _

 

@classmethod
from_derivatives(cls, expansion, center=None, **opts): 

 

@classmethod
from_mol(cls, mol, expansion=None, center=None, transforms=None, use_internals=True, **opts): 

 

__call__(self, gridpoints, **opts): 

Explicitly overrides the Surface-level evaluation because we know the Taylor surface needs us to flatten our gridpoints

  • gridpoints: Any
  • opts: Any
  • :returns: _

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