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Viewing changes to examples/USER/quip/gap_example.xml

  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2015-04-29 23:44:49 UTC
  • mfrom: (5.1.3 experimental)
  • Revision ID: package-import@ubuntu.com-20150429234449-mbhy9utku6hp6oq8
Tags: 0~20150313.gitfa668e1-1
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examples/USER/quip/gap_example.xml
 
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<GAP_2015_2_20_0_10_54_35_765>
 
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<Potential label="GAP_2015_2_20_0_10_54_35_765" init_args="Sum init_args_pot1={IP Glue} init_args_pot2={IP GAP label=GAP_2015_2_20_0_10_54_35_765}"/>
 
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<Glue_params n_types="2">
 
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  <per_type_data atomic_num="14" type="1">
 
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    <!-- Si -->
 
6
    <density num_points="14" density_y1="-0.4144" density_yn="0.0">
 
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      <point a="0.821917808219178" rho="0.258391"/>
 
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      <point a="1.027397260273973" rho="0.173248"/>
 
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      <point a="1.232876712328767" rho="0.097399"/>
 
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      <point a="1.438356164383562" rho="0.050254"/>
 
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      <point a="1.643835616438357" rho="0.025066"/>
 
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      <point a="1.849315068493151" rho="0.012652"/>
 
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      <point a="2.054794520547945" rho="0.006107"/>
 
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      <point a="2.260273972602740" rho="0.003182"/>
 
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      <point a="2.465753424657535" rho="0.001524"/>
 
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      <point a="2.671232876712329" rho="0.000913"/>
 
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      <point a="2.876712328767124" rho="0.000383"/>
 
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      <point a="3.082191780821919" rho="0.000295"/>
 
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      <point a="3.287671232876713" rho="0.000080"/>
 
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      <point a="3.493150684931507" rho="0.000000"/>
 
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    </density>
 
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    <potential_density num_points="12">
 
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      <point rho="0.0000000000000" E="0.0"/>
 
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      <point rho="0.0572259106295" E="0.0"/>
 
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      <point rho="0.0633096739107" E="0.0"/>
 
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      <point rho="0.0689221129285" E="0.0"/>
 
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      <point rho="0.0741074612625" E="0.0"/>
 
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      <point rho="0.0789857895134" E="0.0"/>
 
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      <point rho="0.0835293161324" E="0.0"/>
 
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      <point rho="0.1529969346048" E="0.0"/>
 
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      <point rho="0.2168736082455" E="0.0"/>
 
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      <point rho="0.2697341539351" E="0.0"/>
 
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      <point rho="0.3158337343334" E="0.0"/>
 
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      <point rho="0.3570433660014" E="0.0"/>
 
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    </potential_density>
 
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  </per_type_data>
 
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  <per_type_data atomic_num="8" type="2">
 
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    <!-- O -->
 
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    <density num_points="13" density_y1="-12.096333" density_yn="0.0">
 
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      <point a="0.275229" rho="5.207325"/>
 
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      <point a="0.412844" rho="3.542692"/>
 
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      <point a="0.550458" rho="1.841125"/>
 
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      <point a="0.688073" rho="0.878272"/>
 
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      <point a="0.825688" rho="0.407461"/>
 
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      <point a="0.963302" rho="0.201061"/>
 
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      <point a="1.100917" rho="0.096121"/>
 
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      <point a="1.238532" rho="0.047733"/>
 
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      <point a="1.376146" rho="0.021994"/>
 
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      <point a="1.513761" rho="0.013445"/>
 
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      <point a="1.651376" rho="0.005751"/>
 
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      <point a="1.788990" rho="0.004175"/>
 
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      <point a="2.000000" rho="0.000000"/>
 
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    </density>
 
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    <potential_density num_points="6">
 
55
      <point rho="0.000000000000" E="-162.5696"/>
 
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      <point rho="0.007455445248" E="-162.6855"/>
 
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      <point rho="0.017732566824" E="-162.2040"/>
 
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      <point rho="0.030441208637" E="-160.5319"/>
 
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      <point rho="0.056284772194" E="-156.7397"/>
 
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      <point rho="0.074786922252" E="-153.6122"/>
 
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    </potential_density>
 
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  </per_type_data>
 
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  <per_pair_data type1="1" type2="1">
 
64
    <!-- Si -->
 
65
    <potential_pair num_points="11" density_y1="0.0" density_yn="0.0">
 
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      <point r=" 1.2" E="       13.4896897268455"/>
 
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      <point r="1.33" E="       6.35102226195354"/>
 
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      <point r="1.46" E="       2.85261290997884"/>
 
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      <point r="1.59" E="       1.17069139864555"/>
 
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      <point r="1.72" E="      0.410915649591501"/>
 
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      <point r="1.85" E="       0.11009036654669"/>
 
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      <point r="1.98" E="     0.0180148277318245"/>
 
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      <point r="2.11" E="    0.00107543820001212"/>
 
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      <point r="2.24" E="    5.0184779157859e-06"/>
 
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      <point r="2.37" E="   8.33906077334409e-13"/>
 
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      <point r=" 2.5" E="0.00000000000000000"/>
 
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    </potential_pair>
 
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 </per_pair_data>
 
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</Glue_params>
 
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<GAP_params label="GAP_2015_2_20_0_10_54_35_765" gap_version="1423607965">
 
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  <GAP_data do_core="T">
 
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  </GAP_data>
 
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  <gpSparse label="GAP_2015_2_20_0_10_54_35_765" n_coordinate="1">
 
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    <gpCoordinates label="GAP_2015_2_20_0_10_54_35_7651" dimensions="51" signal_variance="1.00000000000000000" signal_mean="0.00000000000000000" sparsified="T" n_permutations="1" covariance_type="2" n_sparseX="500" sparseX_filename="gap_example_sparse.dat">
 
201
      <theta>  0.40000000000000000E+01 </theta>
 
202
      <descriptor>soap l_max=4 n_max=4 atom_sigma=0.5 zeta=4 cutoff=4.0 cutoff_transition_width=0.5 central_weight=0.2 n_sparseX=500 delta=1.0 f0=0.0 covariance_type=dot_product sparse_method=kmeans</descriptor>
 
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      <permutation i="1">1  </permutation>
 
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