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.