# A string containing a filename: filename = 'another_file' [general] # a basis file with its location: basis = './pool/BFD-T-normf0' # output directory: output_directory = './' # a pool directory containing required files: pool = './pool' # a pseudopotential file with its location: pseudo = './pool/BFD' [mixed] # Maximum iterations: maximum_iterations = 1000 # Restart VMC ?: restart_vmc = T # Trial energies: trial_energy = 12.000000 12.400000 12.600000 12.800000 13.000000 # Energy unit: unit = 'Ha' # Molecule's coordinates in xyz file format: molecule = 'benzene.xyz' [optimization_flags] # optimize ci: optimize_ci = T # optimize jastrow: optimize_jastrow = T # optimize orbitals: optimize_orbitals = T # optimize wavefunctions: optimize_wavefunction = F # A string containing a filename: title = 'A sample champ input file specification in config format'