def fill_order(self, order):
if self.filled_for_order[order-1]:
return
#----------------------------------------#
tens = self.tensors[order]
if order <= self.max_analytic_order:
#TODO this will need to be significantly modified for hessians and higher, since the transformation to interal coordinates requires all lower derivatives as well...
tens[...] = self.base_molecule.get_property(
PropertyDerivative(self.molecular_property, order) if order > 0 else self.molecular_property,
details=self.displacement_manager.details
).value.in_representation(self.representation)
#----------------------------------------#
else:
for f_coords in symmetric_product(self.representation, order-self.max_analytic_order):
if self.max_analytic_order == 0 or isinstance(self.representation, CartesianRepresentation):
spread_val = FiniteDifferenceDerivative(
self.displacement_manager,
*f_coords,
target_robustness=self.robustness
).value
else:
spread_val = RepresentationDependentTensor(
FiniteDifferenceDerivative(
self.displacement_manager,
*f_coords,
target_robustness=self.robustness
).value,
representation=self.representation.molecule.cartesian_representation
)
spread_val = spread_val.in_representation(self.representation)
for perm in permutations(f_coords):
tens[perm] = spread_val
#----------------------------------------#
self.filled_for_order[order-1] = True
def fill_order(self, order):
if self.filled_for_order[order - 1]:
return
#----------------------------------------#
tens = self.tensors[order]
if order <= self.max_analytic_order:
#TODO this will need to be significantly modified for hessians and higher, since the transformation to interal coordinates requires all lower derivatives as well...
tens[...] = self.base_molecule.get_property(
PropertyDerivative(self.molecular_property, order)
if order > 0 else self.molecular_property,
details=self.displacement_manager.details
).value.in_representation(self.representation)
#----------------------------------------#
else:
for f_coords in symmetric_product(self.representation,
order - self.max_analytic_order):
if self.max_analytic_order == 0 or isinstance(
self.representation, CartesianRepresentation):
spread_val = FiniteDifferenceDerivative(
self.displacement_manager,
*f_coords,
target_robustness=self.robustness).value
else:
spread_val = RepresentationDependentTensor(
FiniteDifferenceDerivative(
self.displacement_manager,
*f_coords,
target_robustness=self.robustness).value,
representation=self.representation.molecule.
cartesian_representation)
spread_val = spread_val.in_representation(
self.representation)
for perm in permutations(f_coords):
tens[perm] = spread_val
#----------------------------------------#
self.filled_for_order[order - 1] = True
