fcidump¶

psi4.driver.
fcidump
(wfn, fname='INTDUMP', oe_ints=None)[source]¶ Save integrals to file in FCIDUMP format as defined in Comp. Phys. Commun. 54 75 (1989) Additional oneelectron integrals, including orbital energies, can also be saved. This latter format can be used with the HANDE QMC code but is not standard.
Returns: None
Raises: ValidationError when SCF wavefunction is not RHF
Parameters:  wfn (
Wavefunction
) – set of molecule, basis, orbitals from which to generate cube files  fname – name of the integrals file, defaults to INTDUMP
 oe_ints – list of additional oneelectron integrals to save to file.
So far only EIGENVALUES is a valid option.
Examples: 1 2 3
>>> # [1] Save one and twoelectron integrals to standard FCIDUMP format >>> E, wfn = energy('scf', return_wfn=True) >>> fcidump(wfn)
1 2 3
>>> # [2] Save orbital energies, one and twoelectron integrals. >>> E, wfn = energy('scf', return_wfn=True) >>> fcidump(wfn, oe_ints=['EIGENVALUES'])
 wfn (