fcidump_from_file

psi4.driver.fcidump_from_file(fname)

Function to read in a FCIDUMP file.

Returns:a dictionary with FCIDUMP header and integrals

The key-value pairs are:

• ‘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
• ‘enuc’ : nuclear repulsion plus frozen core energy
• ‘epsilon’ : orbital energies
• ‘hcore’ : core Hamiltonian
• ‘eri’ : electron-repulsion integrals

Parameters:fname – FCIDUMP file name