psi4.driver.p4util.compare_fcidumps(expected, computed, label)[source]

Comparison function for FCIDUMP files. Compares the first six below, then computes energies from MO integrals and compares the last four.

  • ‘norb’ : number of basis functions

  • ‘nelec’ : number of electrons

  • ‘ms2’ : spin polarization of the system

  • ‘isym’ : symmetry of state (if present in FCIDUMP)

  • ‘orbsym’ : list of symmetry labels of each orbital

  • ‘uhf’ : whether restricted or unrestricted

  • ‘ONE-ELECTRON ENERGY’ : SCF one-electron energy

  • ‘TWO-ELECTRON ENERGY’ : SCF two-electron energy

  • ‘SCF TOTAL ENERGY’ : SCF total energy

  • ‘MP2 CORRELATION ENERGY’ : MP2 correlation energy

  • expected (str) – Reference FCIDUMP file against which computed is compared.

  • computed (str) – Input FCIDUMP file to compare against expected.

  • label (str) – string labeling the test