# 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 one-electron 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 ValidationError when SCF wavefunction is not RHF 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 one-electron integrals to save to file.

So far only EIGENVALUES is a valid option.

 1 2 3 >>> # [1] Save one- and two-electron integrals to standard FCIDUMP format >>> E, wfn = energy('scf', return_wfn=True) >>> fcidump(wfn) 
 1 2 3 >>> # [2] Save orbital energies, one- and two-electron integrals. >>> E, wfn = energy('scf', return_wfn=True) >>> fcidump(wfn, oe_ints=['EIGENVALUES'])