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