fcidump_from_file¶
- psi4.driver.fcidump_from_file(fname)[source]¶
Function to read in a FCIDUMP file.
- 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 – FCIDUMP file name
