compare_fcidumps

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

Function to compare two FCIDUMP files. Prints 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. - ‘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

Parameters
  • expected – reference FCIDUMP file

  • computed – computed FCIDUMP file

  • label – string labelling the test