compare_fcidumps

psi4.driver.compare_fcidumps(expected, computed, label)

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

Parameters:

• expected – reference FCIDUMP file
• computed – computed FCIDUMP file
• label – string labelling the test