fcidump_from_file

psi4.driver.p4util.fcidump_from_file(fname)

Function to read in a FCIDUMP file.

Return type:

Dict[str, Any]

Returns:

a dictionary with FCIDUMP header and integrals

• ’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 (str) – FCIDUMP file name