fcidump_from_file¶
- psi4.driver.p4util.fcidump_from_file(fname)[source]¶
Function to read in a FCIDUMP file.
- Return type:
- 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