title of the calculation :: A Sample QMC input file parsed by libfdf interfaced to CHAMP Next Orb = 280 nblk max = 200 nopt_iter = 2 sr_tau: 1.02300 sr_eps: 0.00100 sr_adiag: 0.05000 energy_tol: 0.00400 Debug: T Examples: maximum_iter = 2147483647 float_value :: 31400000000.0000 Energy CutOff in Ry 36.74899 Phonon Energy in eV 0.04264 ------------------------------------------------------ inside optimization_flags block optimize_wavefunction no optimize_ci No optimize_jastrow yes optimize_orbitals False ------------------------------------------------------ inside general block pool found T pool found F pool found F ------------------------------------------------------ outside optimize_wavefunction F outside optimize_ci F outside optimize_jastrow: F outside optimize_orbitals: F ------------------------------------------------------ beginning of external file coordinates block number of atoms 24 Coordinates from Molecule block: External file N 1.580800 0.702700 -0.227900 C 1.706200 -0.737400 -0.212600 N 0.534000 -1.567100 -0.350300 C 0.323100 1.360000 0.027400 C -0.812300 0.455300 0.081700 C -0.696700 -0.932200 -0.066200 N -2.188600 0.699000 0.278300 C -2.851200 -0.520500 0.253200 N -1.953700 -1.518800 0.042600 C 0.656800 -3.027400 -0.167500 O 2.813600 -1.255800 -0.169300 O 0.284900 2.574400 0.159100 C -2.809600 2.003100 0.503200 C 2.830100 1.500400 -0.196800 H -3.927100 -0.678700 0.376200 H 1.482300 -3.404600 -0.786500 H -0.270800 -3.520400 -0.486800 H 0.856700 -3.299000 0.878800 H -2.412300 2.747800 -0.201700 H -2.604200 2.362100 1.522100 H -3.897300 1.934400 0.369500 H 3.595900 1.033300 -0.831400 H 3.224900 1.579100 0.825500 H 2.643100 2.513000 -0.579300 ------------------------------------------------------ Coordinates: C 0.000000 1.402720 0.000000 H 0.000000 2.490290 0.000000 C -1.214790 0.701360 0.000000 H -2.156660 1.245150 0.000000 C -1.214790 -0.701360 0.000000 H -2.156660 -1.245150 0.000000 C 0.000000 -1.402720 0.000000 H 0.000000 -2.490290 0.000000 C 1.214790 -0.701360 0.000000 H 2.156660 -1.245150 0.000000 C 1.214790 0.701360 0.000000 H 2.156660 1.245150 0.000000 ------------------------------------------------------ ------------------------------------------------------ Reading an inline_xyz block Number of atoms 3 Inline XYZ Coordinates block: O 4.013000 0.831000 -9.083000 H 4.941000 0.844000 -8.837000 H 3.750000 -0.068000 -9.293000 ------------------------------------------------------ Reading an inline_xyz2 block Number of atoms 6 Inline XYZ2 Coordinates block: C 3.402000 0.773000 -9.252000 C 4.697000 0.791000 -8.909000 H 2.933000 -0.150000 -9.521000 H 2.837000 1.682000 -9.258000 H 5.262000 -0.118000 -8.904000 H 5.167000 1.714000 -8.641000 ------------------------------------------------------ Listblock line: 1 has 2 lists list 1 has 9 entries list: 1 2 3 4 5 6 7 9 10 list 2 has 11 entries list: 1 2 3 4 5 6 7 8 9 11 12 list_floats has 17 entries list_floats: 0.94725807 -0.09274559 -0.05238276 -0.05238264 -0.04867531 -0.04162750 -0.04054186 -0.04017050 -0.04017045 -0.02963522 -0.02749165 -0.02351945 0.02056895 0.02056894 -0.01996166 0.01987062 0.01987060