remove unwanted changes

wavefunction91 · Jan 6, 2024 · 5fc2ea1 · 5fc2ea1
1 parent 0af106f
commit 5fc2ea1
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Showing 8 changed files with 13 additions and 10 deletions.
diff --git a/include/gauxc/enums.hpp b/include/gauxc/enums.hpp
@@ -51,5 +51,5 @@ enum class ExecutionSpace {
   Device ///< Execute task on the device (e.g. GPU)
 };
 
-} // namespace GauXC
 
+} // namespace GauXC
diff --git a/src/load_balancer/host/replicated_host_load_balancer.cxx b/src/load_balancer/host/replicated_host_load_balancer.cxx
@@ -84,7 +84,6 @@ std::vector< XCTask > HostReplicatedLoadBalancer::create_local_tasks_() const  {
         task.protonic_bfn_screening.nbe        = protonic_nbe;
       }
 
-
       #pragma omp critical
       temp_tasks.push_back( 
         std::pair(batch_idx,std::move( task )) 

diff --git a/src/load_balancer/load_balancer_impl.cxx b/src/load_balancer/load_balancer_impl.cxx
@@ -28,7 +28,7 @@ LoadBalancerImpl::LoadBalancerImpl(const RuntimeEnvironment& rt, const Molecule&
   std::shared_ptr<MolMeta> molmeta, size_t pv) : 
   LoadBalancerImpl(rt, mol, mg, basis, molmeta, pv) {
 
-  // Unique initializations for the second basis
+  // Unique initializations for the protonic basis
   protonic_basis_       = std::make_shared<basis_type>(protonic_basis);
   protonic_basis_map_   = std::make_shared<basis_map_type>(*protonic_basis_, mol);
 }

diff --git a/src/load_balancer/load_balancer_impl.hpp b/src/load_balancer/load_balancer_impl.hpp
@@ -29,7 +29,6 @@ class LoadBalancerImpl {
   std::shared_ptr<MolMeta>    molmeta_;
   std::shared_ptr<basis_map_type> basis_map_;
   std::shared_ptr<shell_pair_type> shell_pairs_;
-
   // Protonic basis information if doing Nuclear-Electronic Orbital (NEO) theory
   std::shared_ptr<basis_type> protonic_basis_;
   std::shared_ptr<basis_map_type> protonic_basis_map_;

diff --git a/src/load_balancer/rebalance.cxx b/src/load_balancer/rebalance.cxx
@@ -177,6 +177,8 @@ auto rebalance(TaskIterator begin, TaskIterator end, const CostFunctor& cost, MP
       mpi_buffer.pack(task.weights);
       mpi_buffer.pack(task.bfn_screening.shell_list);
       mpi_buffer.pack(task.bfn_screening.nbe);
+      mpi_buffer.pack(task.protonic_bfn_screening.shell_list);
+      mpi_buffer.pack(task.protonic_bfn_screening.nbe);
       mpi_buffer.pack(task.cou_screening.shell_list);
       mpi_buffer.pack(task.cou_screening.shell_pair_list);
       mpi_buffer.pack(task.cou_screening.shell_pair_idx_list);
@@ -296,6 +298,8 @@ auto rebalance(TaskIterator begin, TaskIterator end, const CostFunctor& cost, MP
       mpi_buffer.unpack(task.weights);
       mpi_buffer.unpack(task.bfn_screening.shell_list);
       mpi_buffer.unpack(task.bfn_screening.nbe);
+      mpi_buffer.unpack(task.protonic_bfn_screening.shell_list);
+      mpi_buffer.unpack(task.protonic_bfn_screening.nbe);
       mpi_buffer.unpack(task.cou_screening.shell_list);
       mpi_buffer.unpack(task.cou_screening.shell_pair_list);
       mpi_buffer.unpack(task.cou_screening.shell_pair_idx_list);

diff --git a/src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator.hpp b/src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator.hpp
@@ -54,7 +54,6 @@ class ReferenceReplicatedXCHostIntegrator :
                       value_type* VXCx, int64_t ldvxcx,
                       value_type* EXC, const IntegratorSettingsXC& ks_settings ) override;
 
-
   void neo_eval_exc_vxc_( int64_t m1, int64_t n1, int64_t m2, int64_t n2, 
                           const value_type* Ps, int64_t ldps,
                           const value_type* prot_Ps, int64_t prot_ldps,

diff --git a/src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_exc_vxc.hpp b/src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_exc_vxc.hpp
@@ -191,8 +191,10 @@ void ReferenceReplicatedXCHostIntegrator<ValueType>::
   });
 
 
-}           
-
+}
+
+
+
 template <typename ValueType>
 void ReferenceReplicatedXCHostIntegrator<ValueType>::
   exc_vxc_local_work_( const value_type* Ps, int64_t ldps,
@@ -665,7 +667,7 @@ void ReferenceReplicatedXCHostIntegrator<ValueType>::
     }
   }
 
-}
+} 
 
 }
 }
diff --git a/src/xc_integrator/replicated/replicated_xc_integrator_impl.cxx b/src/xc_integrator/replicated/replicated_xc_integrator_impl.cxx
@@ -50,7 +50,7 @@ void ReplicatedXCIntegratorImpl<ValueType>::
                       int64_t ldpz,
                       value_type* VXCs, int64_t ldvxcs,
                       value_type* VXCz, int64_t ldvxcz,
-                      value_type* EXC, const IntegratorSettingsXC& ks_settings) {
+                      value_type* EXC, const IntegratorSettingsXC& ks_settings ) {
 
     eval_exc_vxc_(m,n,Ps,ldps,
                       Pz,ldpz,
@@ -96,7 +96,7 @@ void ReplicatedXCIntegratorImpl<ValueType>::
                     value_type* prot_VXCs,     int64_t prot_ldvxcs,
                     value_type* prot_VXCz,     int64_t prot_ldvxcz,
                     value_type* elec_EXC,  value_type* prot_EXC,
-                    const IntegratorSettingsXC& ks_settings){
+                    const IntegratorSettingsXC& ks_settings ){
 
     neo_eval_exc_vxc_(elec_m,elec_n,prot_m,prot_n, 
                       elec_Ps,  elec_ldps,