fix_dplr.cpp set atom->image when pre_force (#3345)

The atom->image of the wannier centroid should be set to the same as its real counterpart when assigning the position. --------- Co-authored-by: Yifan Li李一帆 <[email protected]>
deepmodeling · Feb 27, 2024 · b1de9e6 · b1de9e6
1 parent 854d998
commit b1de9e6
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/source/lmp/fix_dplr.cpp b/source/lmp/fix_dplr.cpp
@@ -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;