compare_moldenfiles

psi4.driver.compare_moldenfiles(expected, computed, atol_exponent=1e-07, label='Compare Molden')[source]

Comparison function for output data in Molden file format. Compares many fields including geometry, basis set, occupations, symmetries, energies.

Note only Psi4-style signature ((expected, computed, atol_exponent, label)) available.

A format description is found https://www3.cmbi.umcn.nl/molden/molden_format.html

Parameters:

  • expected (str) – Path to reference Molden file against which computed is compared.

  • computed (str) – Path to input Molden file to compare against expected.

  • atol_exponent (Union[int, float]) – Absolute tolerance for high accuracy fields – 1.e-8 or 1.e-9 is suitable. Values less than one are taken literally; one or greater taken as decimal digits for comparison. So 1 means atol=0.1 and 2 means atol=0.01 but 0.04 means atol=0.04 Note that the largest expressable processed atol will be ~0.99.

  • label (str) – Label for passed and error messages.