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
