make force_clear() a public pure function in min.h and integrate.h

these are required changes for adding NWChem couping support as a fix

src/KOKKOS/verlet_kokkos.h

@@ -35,6 +35,7 @@ class VerletKokkos : public Verlet {
   void setup(int) override;
   void setup_minimal(int) override;
   void run(int) override;
+  void force_clear() override;
 
   KOKKOS_INLINE_FUNCTION
   void operator() (const int& i) const {
@@ -43,13 +44,9 @@ class VerletKokkos : public Verlet {
     f(i,2) += f_merge_copy(i,2);
   }
 
-
  protected:
   DAT::t_f_array f_merge_copy,f;
-
-  void force_clear() override;
 };
-
 }
 
 #endif

src/OPENMP/respa_omp.cpp

@@ -117,7 +117,7 @@ void RespaOMP::setup(int flag)
   ev_set(update->ntimestep);
 
   for (int ilevel = 0; ilevel < nlevels; ilevel++) {
-    force_clear(newton[ilevel]);
+    force_clear();
     modify->setup_pre_force_respa(vflag,ilevel);
 
     if (nhybrid_styles > 0) {
@@ -211,7 +211,7 @@ void RespaOMP::setup_minimal(int flag)
   ev_set(update->ntimestep);
 
   for (int ilevel = 0; ilevel < nlevels; ilevel++) {
-    force_clear(newton[ilevel]);
+    force_clear();
     modify->setup_pre_force_respa(vflag,ilevel);
 
     if (nhybrid_styles > 0) {
@@ -343,7 +343,7 @@ void RespaOMP::recurse(int ilevel)
     // so that any order dependencies are the same
     // when potentials are invoked at same level
 
-    force_clear(newton[ilevel]);
+    force_clear();
     if (modify->n_pre_force_respa) {
       timer->stamp();
       modify->pre_force_respa(vflag,ilevel,iloop);

src/integrate.h

@@ -26,6 +26,7 @@ class Integrate : protected Pointers {
   virtual void setup(int flag) = 0;
   virtual void setup_minimal(int) = 0;
   virtual void run(int) = 0;
+  virtual void force_clear() = 0;
   virtual void cleanup() {}
   virtual void reset_dt() {}
   virtual double memory_usage() { return 0; }

src/min.h

@@ -34,6 +34,7 @@ class Min : protected Pointers {
   virtual void setup(int flag = 1);
   virtual void setup_minimal(int);
   virtual void run(int);
+  virtual void force_clear();
   void cleanup();
   int request(class Pair *, int, double);
   virtual double memory_usage() { return 0; }
@@ -138,7 +139,6 @@ class Min : protected Pointers {
   int neigh_every, neigh_delay, neigh_dist_check;    // neighboring params
 
   virtual double energy_force(int);
-  virtual void force_clear();
 
   void ev_setup();
   void ev_set(bigint);

src/respa.cpp

@@ -413,7 +413,7 @@ void Respa::setup(int flag)
   ev_set(update->ntimestep);
 
   for (int ilevel = 0; ilevel < nlevels; ilevel++) {
-    force_clear(newton[ilevel]);
+    force_clear();
     modify->setup_pre_force_respa(vflag, ilevel);
 
     if (nhybrid_styles > 0) {
@@ -481,7 +481,7 @@ void Respa::setup_minimal(int flag)
   ev_set(update->ntimestep);
 
   for (int ilevel = 0; ilevel < nlevels; ilevel++) {
-    force_clear(newton[ilevel]);
+    force_clear();
     modify->setup_pre_force_respa(vflag, ilevel);
 
     if (nhybrid_styles > 0) {
@@ -644,7 +644,7 @@ void Respa::recurse(int ilevel)
     // so that any order dependencies are the same
     // when potentials are invoked at same level
 
-    force_clear(newton[ilevel]);
+    force_clear();
     if (modify->n_pre_force_respa) {
       timer->stamp();
       modify->pre_force_respa(vflag, ilevel, iloop);
@@ -717,7 +717,7 @@ void Respa::recurse(int ilevel)
    clear other arrays as needed
 ------------------------------------------------------------------------- */
 
-void Respa::force_clear(int /*newtonflag*/)
+void Respa::force_clear()
 {
   if (external_force_clear) return;
 

src/respa.h

@@ -51,6 +51,7 @@ class Respa : public Integrate {
   void setup(int) override;
   void setup_minimal(int) override;
   void run(int) override;
+  void force_clear() override;
   void cleanup() override;
   void reset_dt() override;
 
@@ -65,7 +66,6 @@ class Respa : public Integrate {
   class FixRespa *fix_respa;    // Fix to store the force level array
 
   virtual void recurse(int);
-  void force_clear(int);
   void sum_flevel_f();
   void set_compute_flags(int ilevel);
 };

src/verlet.h

@@ -27,18 +27,16 @@ namespace LAMMPS_NS {
 class Verlet : public Integrate {
  public:
   Verlet(class LAMMPS *, int, char **);
-
   void init() override;
   void setup(int flag) override;
   void setup_minimal(int) override;
   void run(int) override;
+  void force_clear() override;
   void cleanup() override;
 
  protected:
   int triclinic;    // 0 if domain is orthog, 1 if triclinic
   int torqueflag, extraflag;
-
-  virtual void force_clear();
 };
 
 }    // namespace LAMMPS_NS