filter_nonvib¶
- psi4.driver.qcdb.vib.filter_nonvib(vibinfo, remove=None)[source]¶
From a dictionary of vibration Datum, remove normal coordinates.
- Parameters:
- Returns:
Copy of input vibinfo with the specified modes removed from all dictionary entries.
- Return type:
Examples
>>> # after a harmonic analysis, remove first translations and rotations and then all non-A1 vibs >>> allnormco = harmonic_analysis(...) >>> allvibs = filter_nonvib(allnormco) >>> a1vibs = filter_nonvib(allvibs, remove=[i for i, d in enumerate(allvibs['gamma'].data) if d != 'A1'])