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

Function to compare two FCIDUMP files. Prints util.success() when value computed matches value expected. Performs a system exit on failure. Used in input files in the test suite.

Returns:a dictionary of energies computed from the MO integrals.
The key-value pairs are:
  • ‘NUCLEAR REPULSION ENERGY’ : nuclear repulsion plus frozen core energy
  • ‘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 – reference FCIDUMP file
  • computed – computed FCIDUMP file
  • label – string labelling the test