Fixed CUTLASS compilation. Error out if CUTLASS + U/GKS is attempted.

wavefunction91 · Jul 10, 2024 · 9f3242c · 9f3242c
1 parent 74515ec
commit 9f3242c
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Showing 3 changed files with 9 additions and 7 deletions.
diff --git a/src/xc_integrator/local_work_driver/device/cuda/scheme1_cutlass_base.cxx b/src/xc_integrator/local_work_driver/device/cuda/scheme1_cutlass_base.cxx
@@ -16,9 +16,10 @@
 
 namespace GauXC {
 
-void AoSScheme1CUTLASSBase::eval_xmat(double fac, XCDeviceData* _data, bool do_grad ){
+void AoSScheme1CUTLASSBase::eval_xmat(double fac, XCDeviceData* _data, bool do_grad, density_id den_id ){
 
   if( do_grad ) GAUXC_GENERIC_EXCEPTION("CUTLASS + X Gradient NYI");
+  if( den_id != DEN_S ) GAUXC_GENERIC_EXCEPTION("CUTLASS + U/GKS NYI");
 
   auto* data = dynamic_cast<Data*>(_data);
   if( !data ) GAUXC_BAD_LWD_DATA_CAST();
@@ -33,7 +34,7 @@ void AoSScheme1CUTLASSBase::eval_xmat(double fac, XCDeviceData* _data, bool do_g
   const auto submat_block_size = data->get_submat_chunk_size( nbf, 0 );
   auto static_stack  = data->static_stack;
   auto aos_stack     = data->aos_stack;
-  sym_pack_submat( ntasks, aos_stack.device_tasks, static_stack.dmat_device, 
+  sym_pack_submat( ntasks, aos_stack.device_tasks, static_stack.dmat_s_device, 
     nbf, submat_block_size, data->device_backend_->queue() );
 
   auto cutlass_stack = data->cutlass_stack;
@@ -50,14 +51,15 @@ void AoSScheme1CUTLASSBase::eval_xmat(double fac, XCDeviceData* _data, bool do_g
   );
 }
 
-void AoSScheme1CUTLASSBase::inc_vxc( XCDeviceData* _data, bool do_m){
+void AoSScheme1CUTLASSBase::inc_vxc( XCDeviceData* _data, density_id den_id,  bool do_m){
 
   auto* data = dynamic_cast<Data*>(_data);
   if( !data ) GAUXC_BAD_LWD_DATA_CAST();
 
   if( not data->device_backend_ ) GAUXC_UNINITIALIZED_DEVICE_BACKEND();
 
   if(do_m) GAUXC_GENERIC_EXCEPTION("CUTLASS + MGGA NYI");
+  if( den_id != DEN_S ) GAUXC_GENERIC_EXCEPTION("CUTLASS + U/GKS NYI");
 
   auto& tasks = data->host_device_tasks;
   const auto ntasks = tasks.size();
@@ -81,7 +83,7 @@ void AoSScheme1CUTLASSBase::inc_vxc( XCDeviceData* _data, bool do_m){
   auto static_stack  = data->static_stack;
   auto aos_stack     = data->aos_stack;
   sym_task_inc_potential( ntasks, aos_stack.device_tasks, 
-    static_stack.vxc_device, nbf, submat_block_size, 
+    static_stack.vxc_s_device, nbf, submat_block_size, 
     data->device_backend_->queue() );
 }
 

diff --git a/src/xc_integrator/local_work_driver/device/cuda/scheme1_cutlass_base.hpp b/src/xc_integrator/local_work_driver/device/cuda/scheme1_cutlass_base.hpp
@@ -17,8 +17,8 @@ namespace GauXC {
 
 struct AoSScheme1CUTLASSBase : public AoSScheme1Base {
 
-  void eval_xmat(double fac, XCDeviceData*, bool do_grad ) override final;
-  void inc_vxc( XCDeviceData*, bool ) override final;
+  void eval_xmat(double fac, XCDeviceData*, bool do_grad, density_id ) override final;
+  void inc_vxc( XCDeviceData*, density_id, bool ) override final;
 
   struct Data;
 

diff --git a/src/xc_integrator/local_work_driver/device/cuda/scheme1_cutlass_data_base.cxx b/src/xc_integrator/local_work_driver/device/cuda/scheme1_cutlass_data_base.cxx
@@ -96,7 +96,7 @@ void AoSScheme1CUTLASSBase::Data::pack_and_send(
   std::vector<int64_t> ld64_dmat_host( ntask ), ld64_zmat_host( ntask ), 
                        ld64_vmat_host( ntask ), ld64_bf_host( ntask );
 
-  double* static_dmat = static_stack.dmat_device;
+  double* static_dmat = static_stack.dmat_s_device;
   const auto nbf = global_dims.nbf;
 
   // host_device_tasks should be populated by parent impl called at top