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  • src/Jobs/unittests/MPQCCommandJobUnitTest.cpp

    r94d5ac6 ra9558f  
    110110  // prepare result container
    111111  MPQCData data;
    112   data.energy = -75.637499283020;
     112  data.energies.total = -75.637499283020;
    113113  std::vector<double> force;
    114114  std::vector< std::vector<double> > forces;
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