Lines Matching refs:coordinates_
50 coordinates_ << keyval->describedclassvalue("coordinates"); in TaylorMolecularEnergy()
52 if (coordinates_.nonnull()) { in TaylorMolecularEnergy()
53 dim_ = new SCDimension(coordinates_->n()); in TaylorMolecularEnergy()
58 if (coordinates_.nonnull()) { in TaylorMolecularEnergy()
60 coordinates_->update_values(molecule()); in TaylorMolecularEnergy()
61 coordinates_->values_to_vector(expansion_point_); in TaylorMolecularEnergy()
75 if (coordinates_.null() && n_fc == 0) { in TaylorMolecularEnergy()
146 if (coordinates_.nonnull()) coordinates_->print_details(molecule(), o); in print()
201 if (coordinates_.nonnull()) { in compute()
202 coordinates_->update_values(molecule()); in compute()
204 coordinates_->values_to_vector(geometry); in compute()
257 return coordinates_.null() && maxorder_ >= 1; in gradient_implemented()