Hess file name has to be "nwchem.hess". (default)
raise NotImplementedError()
def extract_formatted_properties(psivars: PreservingDict) -> AtomicResultProperties:
Get named properties out of the general variables extracted out of the result file
After Change
hess_arr[np.triu_indices(n)] = hess_triu
// Symmetrize it
return hess_arr.T + hess_arr - np.diag(np.diag(hess_arr))
def extract_formatted_properties(psivars: PreservingDict) -> AtomicResultProperties:
Get named properties out of the general variables extracted out of the result file
