Merging atomonly npair styles, minor fixes

2023-10-23 16:14:56 -06:00
parent 3536cf9db9
commit 51577eff2c
17 changed files with 540 additions and 821 deletions
--- a/src/npair_respa_bin.cpp
+++ b/src/npair_respa_bin.cpp
@ -122,8 +122,8 @@ void NPairRespaBin<NEWTON, TRI>::build(NeighList *list)

    for (k = 0; k < nstencil; k++) {
      bin_start = binhead[ibin+stencil[k]];
-      if (stencil[k] == 0) {
-        if (NEWTON && (!TRI)) {
+      if (NEWTON && (!TRI)) {
+        if (stencil[k] == 0) {
          // Half neighbor list, newton on, orthonormal
          // loop over rest of atoms in i's bin, ghosts are at end of linked list
          bin_start = bins[i];