assign positions of Wannier centers to the positions of real atoms in…

… end_of_step instead of post_integrate
deepmodeling · Aug 28, 2024 · b9d8499 · b9d8499
1 parent 24e1167
commit b9d8499
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Showing 2 changed files with 3 additions and 3 deletions.
diff --git a/source/lmp/fix_dplr.cpp b/source/lmp/fix_dplr.cpp
@@ -226,7 +226,7 @@ int FixDPLR::setmask() {
   // THERMO_ENERGY removed in lammps/lammps#2560
   mask |= THERMO_ENERGY;
 #endif
-  mask |= POST_INTEGRATE;
+  mask |= END_OF_STEP;
   mask |= PRE_FORCE;
   mask |= POST_FORCE;
   mask |= MIN_PRE_EXCHANGE;
@@ -399,7 +399,7 @@ void FixDPLR::get_valid_pairs(vector<pair<int, int> > &pairs) {
 
 /* ---------------------------------------------------------------------- */
 
-void FixDPLR::post_integrate() {
+void FixDPLR::end_of_step() {
   double **x = atom->x;
   double **v = atom->v;
   int *type = atom->type;

diff --git a/source/lmp/fix_dplr.h b/source/lmp/fix_dplr.h
@@ -44,7 +44,7 @@ class FixDPLR : public Fix {
   void setup(int) override;
   void setup_pre_force(int) override;
   void min_setup(int) override;
-  void post_integrate() override;
+  void end_of_step() override;
   void pre_force(int) override;
   void post_force(int) override;
   void min_pre_exchange() override;