icset_opt

In this module the arguments for the command line input of nomodeco are defined

icset_opt.find_optimal_coordinate_set(ic_dict, args, idof, reciprocal_massmatrix, reciprocal_square_massmatrix, rottra, CartesianF_Matrix, atoms, symmetric_coordinates, L, intfreq_penalty, intfc_penalty) → dict

Returns a dictionary with the optimal coordinate set. For each entry in the ic_dict, the metric of Nomodeco gets calculated, then the set with the highest metric gets selected

Attributes:

ic_dict:

a dictionary containing all the possible IC sets

idof:

a integer with the vibrational degrees of freedom

reciprocal_massmatrix:

a np.array with the reciprocal masses of the atoms

reciprocal_square_massmatrix:

a np.array with the reciprocal square masses of the atoms

CartesianF_Matrix:

the second derivative matrix of the frequency calculation

atoms:

a object of the Molecule class