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sample output

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Ravindra Shinde 2021-02-19 09:49:25 +01:00
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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