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fix_dplr.cpp set atom->image when pre_force (#3345)
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The atom->image of the wannier centroid should be set to the same as its
real counterpart when assigning the position.

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Co-authored-by: Yifan Li李一帆 <yifanl0716@gmail.com>
(cherry picked from commit b1de9e6)
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shiruosong authored and njzjz committed Apr 6, 2024
1 parent 92404c0 commit d0f6e12
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1 change: 1 addition & 0 deletions source/lmp/fix_dplr.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -522,6 +522,7 @@ void FixDPLR::pre_force(int vflag) {
// int res_idx = sort_fwd_map[sel_fwd[idx0]];
int res_idx = sel_fwd[idx0];
// int ret_idx = dpl_bwd[res_idx];
atom->image[idx1] = atom->image[idx0];
for (int dd = 0; dd < 3; ++dd) {
x[idx1][dd] =
x[idx0][dd] + tensor[res_idx * 3 + dd] * dist_unit_cvt_factor;
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