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

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