- psi4.driver.p4util.fcidump(wfn, fname='INTDUMP', oe_ints=None)[source]¶
Save integrals to file in FCIDUMP format as defined in Comp. Phys. Commun. 54 75 (1989), https://doi.org/10.1016/0010-4655(89)90033-7 . 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.
Wavefunction) – Set of molecule, basis, orbitals from which to generate FCIDUMP file.
str) – Name of the integrals file, defaults to INTDUMP.
List]) – List of additional one-electron integrals to save to file. So far only EIGENVALUES is a valid option.
ValidationError – When SCF wavefunction is not RHF.
>>> #  Save one- and two-electron integrals to standard FCIDUMP format >>> E, wfn = energy('scf', return_wfn=True) >>> fcidump(wfn)
>>> #  Save orbital energies, one- and two-electron integrals. >>> E, wfn = energy('scf', return_wfn=True) >>> fcidump(wfn, oe_ints=['EIGENVALUES'])