diff --git a/include/gauxc/enums.hpp b/include/gauxc/enums.hpp index 2aafb094..eecd6d7e 100644 --- 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 index 9349cce6..efcb3531 100644 --- 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 index 59813f95..af8b349a 100644 --- 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, 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(protonic_basis); protonic_basis_map_ = std::make_shared(*protonic_basis_, mol); } diff --git a/src/load_balancer/load_balancer_impl.hpp b/src/load_balancer/load_balancer_impl.hpp index 56befd9f..ef6b26e2 100644 --- 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_; std::shared_ptr basis_map_; std::shared_ptr shell_pairs_; - // Protonic basis information if doing Nuclear-Electronic Orbital (NEO) theory std::shared_ptr protonic_basis_; std::shared_ptr protonic_basis_map_; diff --git a/src/load_balancer/rebalance.cxx b/src/load_balancer/rebalance.cxx index 5d86f601..8eb5424f 100644 --- 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 index 5deb850d..0754e3a7 100644 --- 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 index e65ef4b6..e8ee7383 100644 --- 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:: }); -} - +} + + + template void ReferenceReplicatedXCHostIntegrator:: exc_vxc_local_work_( const value_type* Ps, int64_t ldps, @@ -665,7 +667,7 @@ void ReferenceReplicatedXCHostIntegrator:: } } -} +} } } diff --git a/src/xc_integrator/replicated/replicated_xc_integrator_impl.cxx b/src/xc_integrator/replicated/replicated_xc_integrator_impl.cxx index 0f26ec15..af52ee4c 100644 --- 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:: 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:: 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,