Bugfix

abkein · Jan 21, 2025 · 3085ba4 · 3085ba4
1 parent 4865864
commit 3085ba4
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Showing 4 changed files with 17 additions and 11 deletions.
diff --git a/src/compute_cluster_ke.cpp b/src/compute_cluster_ke.cpp
@@ -137,13 +137,15 @@ void ComputeClusterKE::compute_local()
   const double* const peratomkes = compute_ke_atom->vector_atom;
   local_kes.reset();
 
-  int nclusters = dynamic_cast<ComputeClusterSizeExt*>(compute_cluster_size)->get_cluster_map().size();
-  const auto& clusters = dynamic_cast<ComputeClusterSizeExt*>(compute_cluster_size)->get_clusters();
+  int nclusters = compute_cluster_size->get_cluster_map().size();
+  const auto& clusters = compute_cluster_size->get_clusters();
   for (int i = 0; i < nclusters; ++i) {
     const auto& clstr = clusters[i];
     const auto& atoms = clstr.atoms();
-    for (int j = 0; j < clstr.l_size; ++j) {
-      local_kes[clstr.g_size] += peratomkes[atoms[j]];
+    if (clstr.g_size < size_cutoff) {
+      for (int j = 0; j < clstr.l_size; ++j) {
+        local_kes[clstr.g_size] += peratomkes[atoms[j]];
+      }
     }
   }
 }

diff --git a/src/compute_cluster_pe.cpp b/src/compute_cluster_pe.cpp
@@ -122,8 +122,10 @@ void ComputeClusterPE::compute_local()
   for (int i = 0; i < nclusters; ++i) {
     const auto& clstr = clusters[i];
     const auto& atoms = clstr.atoms();
-    for (int j = 0; j < clstr.l_size; ++j) {
-      local_pes[clstr.g_size] += peratompes[atoms[j]];
+    if (clstr.g_size < size_cutoff) {
+      for (int j = 0; j < clstr.l_size; ++j) {
+        local_pes[clstr.g_size] += peratompes[atoms[j]];
+      }
     }
   }
 

diff --git a/src/compute_cluster_volume.cpp b/src/compute_cluster_volume.cpp
@@ -267,8 +267,10 @@ void ComputeClusterVolume::compute_local()
       for (const auto clidx : clidxs) {
         const cluster_data &clstr = clusters[clidx];
         bool const nonexclusive = clstr.nowners > 0;
-        volumes[clidx] = occupied_volume_precomputed(clstr.atoms_all(), clstr.l_size, clstr.nghost,
-                                                     nonexclusive);
+        // volumes[clidx] = occupied_volume_precomputed(clstr.atoms_all(), clstr.l_size, clstr.nghost,
+        //                                              nonexclusive);
+        volumes[clidx] = occupied_volume_precomputed(clstr.atoms(), clstr.l_size, 0,
+        nonexclusive);
         if (nonexclusive) {
           if (clstr.host != comm->me) {
             // ++send_comm_matrix_local[clstr.host];

diff --git a/src/nucc_cluster_data.hpp b/src/nucc_cluster_data.hpp
@@ -10,7 +10,7 @@ struct cluster_data {
 
   // void rearrange() noexcept { ::memcpy(_atoms + l_size, _ghost, nghost * sizeof(int)); }
 
-  NUCC::cspan<const int> atoms_all() const { return std::span<const int>(_atoms, l_size + nghost); }
+  // NUCC::cspan<const int> atoms_all() const { return std::span<const int>(_atoms, l_size + nghost); }
 
   template <bool Protect = true>
     requires(!Protect)
@@ -23,7 +23,7 @@ struct cluster_data {
 
   // NUCC::cspan<int, LMP_NUCC_CLUSTER_MAX_GHOST> ghost_initial() { return std::span<int, LMP_NUCC_CLUSTER_MAX_GHOST>(_ghost, nghost); }
 
-  NUCC::cspan<const int> ghost() const { return std::span<const int>(_atoms + l_size, nghost); }
+  // NUCC::cspan<const int> ghost() const { return std::span<const int>(_atoms + l_size, nghost); }
 
   template <bool Protect = true>
     requires(!Protect)
@@ -40,7 +40,7 @@ struct cluster_data {
   int host = -1;      // host proc (me if <0)
   int nhost = 0;      // local cluster size of host proc
   int nowners = 0;    // number of owners
-  int nghost = 0;     // number of ghost atoms in cluster
+  // int nghost = 0;     // number of ghost atoms in cluster
  private:
   int _owners[LMP_NUCC_CLUSTER_MAX_OWNERS];    // procs owning some cluster's atoms
   int _atoms[LMP_NUCC_CLUSTER_MAX_SIZE];       // local ids of atoms