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lines changed Original file line number Diff line number Diff line change @@ -81,7 +81,7 @@ rec_err_esti(const VALUETYPE & test_q,
8181template <typename VALUETYPE>
8282void
8383cmpt_k (vector<int > & KK,
84- const SimulationRegion<VALUETYPE>& region,
84+ const SimulationRegion<double >& region,
8585 const EwaldParameters<VALUETYPE>& param)
8686{
8787 const double * boxt_ = region.getBoxTensor ();
@@ -154,7 +154,8 @@ EwaldReciprocal(VALUETYPE & ener,
154154 for (int ii = 0 ; ii < natoms; ++ii){
155155 int thread_id = omp_get_thread_num ();
156156 double ir[3 ];
157- region.phys2Inter (ir, &coord[ii*3 ]);
157+ double tmpcoord[3 ] = {coord[ii*3 ], coord[ii*3 +1 ], coord[ii*3 +2 ]};
158+ region.phys2Inter (ir, tmpcoord);
158159 for (int mm0 = -KK[0 ]/2 ; mm0 <= KK[0 ]/2 ; ++mm0){
159160 double mr[3 ];
160161 mr[0 ] = ir[0 ] * mm0;
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