compare_fcidumps

psi4.driver.p4util.compare_fcidumps(expected, computed, label)

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

Parameters:

• 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