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

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 one-electron integrals to save to file. So far only EIGENVALUES is a valid option.

Examples

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

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