diff --git a/lammps_tadah.cpp b/lammps_tadah.cpp index b19661401023677bfbd5bd51aa4a3298d034ffb8..602491a4dfe36f0e82a9bd3df5c6e1a35bc98401 100644 --- a/lammps_tadah.cpp +++ b/lammps_tadah.cpp @@ -86,11 +86,11 @@ int LammpsTadah::pack_reverse_linear(int n, int first, double *buf) int last = first + n; for (int i = first; i < last; i++) { for (size_t x = 0; x < S.dmb->rhoi_size(); x++) - buf[m++] = rhos(i,x); + buf[m++] = rhos(x,i); // pack two-body only, as many-body will be computed from rho // which is being packed hence we do now comm mb-aeds for (size_t x = bias; x < S.d2b->size()+bias; x++) - buf[m++] = aeds(i,x); + buf[m++] = aeds(x,i); } return m; } @@ -100,9 +100,9 @@ void LammpsTadah::unpack_reverse_linear(int n, int *list, double *buf) for (int i = 0; i < n; i++) { int j = list[i]; for (size_t x = 0; x < S.dmb->rhoi_size(); x++) - rhos(j,x) += buf[m++]; + rhos(x,j) += buf[m++]; for (size_t x = bias; x < S.d2b->size()+bias; x++) - aeds(j,x) += buf[m++]; + aeds(x,j) += buf[m++]; } } // Pack the derivative of the embedding func @@ -112,7 +112,7 @@ int LammpsTadah::pack_forward_linear(int n, int *list, double *buf) for (int i = 0; i < n; i++) { int j = list[i]; for (size_t x = S.dmb->rhoi_size(); x < S.dmb->rhoi_size()+S.dmb->rhoip_size(); x++) - buf[m++] = rhos(j,x); + buf[m++] = rhos(x,j); } return m; } @@ -123,7 +123,7 @@ void LammpsTadah::unpack_forward_linear(int n, int first, double *buf) int last = first + n; for (int i = first; i < last; i++) { for (size_t x = S.dmb->rhoi_size(); x < S.dmb->rhoi_size()+S.dmb->rhoip_size(); x++) - rhos(i,x) = buf[m++]; + rhos(x,i) = buf[m++]; } } // NONLINEAR @@ -135,11 +135,11 @@ int LammpsTadah::pack_reverse_nonlinear(int n, int first, double *buf) last = first + n; for (i = first; i < last; i++) { for (size_t x = 0; x < S.dmb->rhoi_size(); x++) - buf[m++] = rhos(i,x); + buf[m++] = rhos(x,i); // pack two-body only, as many-body will be computed from rho // which is packed above hence we do now comm mb-aeds for (size_t x = bias; x < S.d2b->size()+bias; x++) - buf[m++] = aeds(i,x); + buf[m++] = aeds(x,i); } return m; } @@ -151,9 +151,9 @@ void LammpsTadah::unpack_reverse_nonlinear(int n, int *list, double *buf) for (i = 0; i < n; i++) { j = list[i]; for (size_t x = 0; x < S.dmb->rhoi_size(); x++) - rhos(j,x) += buf[m++]; + rhos(x,j) += buf[m++]; for (size_t x = bias; x < S.d2b->size()+bias; x++) - aeds(j,x) += buf[m++]; + aeds(x,j) += buf[m++]; } } int LammpsTadah::pack_forward_nonlinear(int n, int *list, double *buf) @@ -164,9 +164,9 @@ int LammpsTadah::pack_forward_nonlinear(int n, int *list, double *buf) for (i = 0; i < n; i++) { j = list[i]; for (size_t x = S.dmb->rhoi_size(); x < S.dmb->rhoi_size()+S.dmb->rhoip_size(); x++) - buf[m++] = rhos(j,x); + buf[m++] = rhos(x,j); for (size_t x = bias; x < S.d2b->size()+S.dmb->size()+bias; x++) - buf[m++] = aeds(j,x); + buf[m++] = aeds(x,j); } return m; } @@ -178,8 +178,8 @@ void LammpsTadah::unpack_forward_nonlinear(int n, int first, double *buf) last = first + n; for (i = first; i < last; i++) { for (size_t x = S.dmb->rhoi_size(); x < S.dmb->rhoi_size()+S.dmb->rhoip_size(); x++) - rhos(i,x) = buf[m++]; + rhos(x,i) = buf[m++]; for (size_t x = bias; x < S.d2b->size()+S.dmb->size()+bias; x++) - aeds(i,x) = buf[m++]; + aeds(x,i) = buf[m++]; } }