Commit 02625b28 authored by Sebastian Hütter's avatar Sebastian Hütter
Browse files

fix typos introduced in original translation: results are correct again

parent bb47fa87

src/USER-MEAMC/meam_dens_init.cpp

+1 −1
Original line number Diff line number Diff line
@@ -379,8 +379,8 @@ MEAM::screen(int i, int j, double** x, double rijsq, double* sij, 
  double Cmax, Cmin, rbound;



  *sij = 1.0;

  elti = fmap[arr1v(type, i)];

  eltj = fmap[arr1v(type, j)];

  elti = fmap[arr1v(type, j)];



  //     if rjksq > ebound*rijsq, atom k is definitely outside the ellipse

  rbound = this->ebound_meam[elti][eltj] * rijsq;

src/USER-MEAMC/meam_force.cpp

+3 −3
Original line number Diff line number Diff line
@@ -332,11 +332,11 @@ MEAM::meam_force(int* iptr, int* eflag_either, int* eflag_global, 
            if (!iszero(arr1v(rho0, j)))

              aj = drhoa0i * sij / arr1v(rho0, j);



            dt1dr1 = ai * (this->t1_meam[elti] - t1i);

            dt1dr1 = ai * (this->t1_meam[eltj] - t1i);

            dt1dr2 = aj * (this->t1_meam[elti] - t1j);

            dt2dr1 = ai * (this->t2_meam[elti] - t2i);

            dt2dr1 = ai * (this->t2_meam[eltj] - t2i);

            dt2dr2 = aj * (this->t2_meam[elti] - t2j);

            dt3dr1 = ai * (this->t3_meam[elti] - t3i);

            dt3dr1 = ai * (this->t3_meam[eltj] - t3i);

            dt3dr2 = aj * (this->t3_meam[elti] - t3j);

          }

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