Fix getEnergy bug with index jj <> kk
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@ -1480,7 +1480,7 @@ namespace atrip {
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const size_t iend( std::min( No, ii+blockSize) );
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for (size_t k(kk); k < kend; k++){
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const double ek(epsi[k]);
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const size_t jstart = jj > k ? kk : k;
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const size_t jstart = jj > k ? jj : k;
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for (size_t j(jstart); j < jend; j++){
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const double ej(epsi[j]);
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double facjk( j == k ? 0.5 : 1.0);
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@ -23,7 +23,7 @@ namespace atrip {
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const size_t iend( std::min( No, ii+blockSize) );
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for (size_t k(kk); k < kend; k++){
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const double ek(epsi[k]);
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const size_t jstart = jj > k ? kk : k;
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const size_t jstart = jj > k ? jj : k;
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for (size_t j(jstart); j < jend; j++){
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const double ej(epsi[j]);
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double facjk( j == k ? 0.5 : 1.0);
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