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_conv = hess.replace("D", "E")
// Parse all of the float values
hess_triu = [float(x) for x in hess_conv.strip().splitlines()]
// The value in the Hessian matrix is the upper triangle
// We first convert it to a 2D array
n = int(np.sqrt(8 * len(hess_triu) + 1) - 1) // 2 // Size of the 2D matrix
