src/gromacs/ewald/tests/refdata/PmeDiffEwaldLJ_SolveTest_WorksWith_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_method_LJ.xml

   1 <?xml version="1.0"?>
   2 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
   3 <ReferenceData>
   4   <NonZeroGridValues Name="ComplexSpaceGrid">
   5     <Real Name="Cell 0 4 0 im">-0.029904417511235334</Real>
   6     <Real Name="Cell 0 6 7 re">-0.27370127182526427</Real>
   7     <Real Name="Cell 2 5 10 re">-0.6991498586593593</Real>
   8     <Real Name="Cell 2 5 10 im">-2.06831831257441</Real>
   9     <Real Name="Cell 4 2 7 re">-10.026833319693612</Real>
  10     <Real Name="Cell 4 2 7 im">29.147770793339333</Real>
  11   </NonZeroGridValues>
  12   <Real Name="Energy">-1329.4143993872051</Real>
  13   <Matrix Name="Virial">
  14     <Real Name="Cell 0 0">-381.37902032167398</Real>
  15     <Real Name="Cell 1 0">-881.13528084607606</Real>
  16     <Real Name="Cell 1 1">-107.89864126422562</Real>
  17     <Real Name="Cell 2 0">-614.45788958812147</Real>
  18     <Real Name="Cell 2 1">-490.1935785693114</Real>
  19     <Real Name="Cell 2 2">278.73579683973628</Real>
  20   </Matrix>
  21 </ReferenceData>