Merge with wavefunction91#127

src/xc_integrator/CMakeLists.txt

@@ -7,6 +7,7 @@
 #
 add_subdirectory(integrator_util)
 add_subdirectory(local_work_driver)
+add_subdirectory(shell_batched)
 add_subdirectory(replicated)
 add_subdirectory(xc_data)
 

src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator.hpp

@@ -20,6 +20,7 @@ class IncoreReplicatedXCDeviceIntegrator :
 
 public:
 
+  static constexpr bool is_device = true;
   using value_type = typename base_type::value_type;
   using basis_type = typename base_type::basis_type;
 

src/xc_integrator/replicated/device/shellbatched_replicated_xc_device_integrator.cxx

@@ -1,14 +1,15 @@
 /**
- * GauXC Copyright (c) 2020-2024, The Regents of the University of California,
+ * GauXC Copyright (c) 2020-2023, The Regents of the University of California,
  * through Lawrence Berkeley National Laboratory (subject to receipt of
  * any required approvals from the U.S. Dept. of Energy). All rights reserved.
  *
  * See LICENSE.txt for details
  */
-#include "shellbatched_replicated_xc_device_integrator_integrate_den.hpp"
-#include "shellbatched_replicated_xc_device_integrator_exc_vxc.hpp"
-#include "shellbatched_replicated_xc_device_integrator_exc_grad.hpp"
-#include "shellbatched_replicated_xc_device_integrator_exx.hpp"
+#include "shellbatched_replicated_xc_device_integrator.hpp"
+#include "shell_batched_replicated_xc_integrator_integrate_den.hpp"
+#include "shell_batched_replicated_xc_integrator_exc_vxc.hpp"
+#include "shell_batched_replicated_xc_integrator_exc_grad.hpp"
+#include "shell_batched_replicated_xc_integrator_exx.hpp"
 
 namespace GauXC  {
 namespace detail {

src/xc_integrator/replicated/device/shellbatched_replicated_xc_device_integrator.hpp

@@ -1,113 +1,30 @@
 /**
- * GauXC Copyright (c) 2020-2024, The Regents of the University of California,
+ * GauXC Copyright (c) 2020-2023, The Regents of the University of California,
  * through Lawrence Berkeley National Laboratory (subject to receipt of
  * any required approvals from the U.S. Dept. of Energy). All rights reserved.
  *
  * See LICENSE.txt for details
  */
 #pragma once
 #include <gauxc/xc_integrator/replicated/replicated_xc_device_integrator.hpp>
-#include "device/xc_device_data.hpp"
 #include "incore_replicated_xc_device_integrator.hpp"
+#include "shell_batched_replicated_xc_integrator.hpp"
 
 namespace GauXC {
 namespace detail {
 
 template <typename ValueType>
 class ShellBatchedReplicatedXCDeviceIntegrator : 
-  public ReplicatedXCDeviceIntegrator<ValueType> {
+  public ShellBatchedReplicatedXCIntegrator<
+    ReplicatedXCDeviceIntegrator<ValueType>,
+    IncoreReplicatedXCDeviceIntegrator<ValueType>
+  > {
 
-  using base_type  = ReplicatedXCDeviceIntegrator<ValueType>;
+  using base_type  = ShellBatchedReplicatedXCIntegrator<
+    ReplicatedXCDeviceIntegrator<ValueType>,
+    IncoreReplicatedXCDeviceIntegrator<ValueType>
+  >;
 
-public:
-
-  using value_type = typename base_type::value_type;
-  using basis_type = typename base_type::basis_type;
-
-  using host_task_container = std::vector<XCTask>;
-  using host_task_iterator  = typename host_task_container::iterator;
-
-protected:
-
-  using incore_integrator_type =
-    IncoreReplicatedXCDeviceIntegrator<ValueType>;
-
-  // Struct to manage data associated with task subset to execute on the device
-  struct incore_device_task {
-    host_task_iterator   task_begin;
-    host_task_iterator   task_end;
-    std::vector<int32_t> shell_list;
-  };
-
-  void integrate_den_( int64_t m, int64_t n, const value_type* P,
-                       int64_t ldp, value_type* integrate_den ) override;
-
-  void eval_exc_vxc_( int64_t m, int64_t n, const value_type* P,
-                      int64_t ldp, value_type* VXC, int64_t ldvxc,
-                      value_type* EXC, const IntegratorSettingsXC& settings ) override;
-
-  void eval_exc_vxc_( int64_t m, int64_t n, const value_type* Ps,
-                      int64_t ldps,
-                      const value_type* Pz,
-                      int64_t ldpz,
-                      value_type* VXCs, int64_t ldvxcs,
-                      value_type* VXCz, int64_t ldvxcz,
-                      value_type* EXC, const IntegratorSettingsXC& settings ) override;
-
-  void eval_exc_vxc_( int64_t m, int64_t n, const value_type* Ps,
-                      int64_t ldps,
-                      const value_type* Pz,
-                      int64_t ldpz,
-                      const value_type* Py,
-                      int64_t ldpy,
-                      const value_type* Px,
-                      int64_t ldpx,
-                      value_type* VXCs, int64_t ldvxcs,
-                      value_type* VXCz, int64_t ldvxcz,
-                      value_type* VXCy, int64_t ldvxcy,
-                      value_type* VXCx, int64_t ldvxcx,
-                      value_type* EXC, const IntegratorSettingsXC& settings ) override;
-
-  void eval_exc_grad_( int64_t m, int64_t n, const value_type* P,
-                       int64_t ldp, value_type* EXC_GRAD ) override;
-
-  void eval_exx_( int64_t m, int64_t n, const value_type* P,
-                  int64_t ldp, value_type* K, int64_t ldk,
-                  const IntegratorSettingsEXX& settings ) override;
-  void exc_vxc_local_work_( const basis_type& basis, const value_type* Ps, int64_t ldps,
-                            const value_type* Pz, int64_t ldpz,
-                            const value_type* Py, int64_t ldpy,
-                            const value_type* Px, int64_t ldpx,
-                            value_type* VXC, int64_t ldvxc,
-                            value_type* VXCz, int64_t ldvxcz,
-                            value_type* VXCy, int64_t ldvxcy,
-                            value_type* VXCx, int64_t ldvxcx, value_type* EXC, value_type *N_EL,
-                            host_task_iterator task_begin, host_task_iterator task_end,
-                            incore_integrator_type& incore_integrator,
-                            XCDeviceData& device_data );
-
-  void eval_exc_grad_local_work_( int64_t m, int64_t n, const value_type* P,
-                                  int64_t ldp, value_type* EXC_GRAD, 
-                                  host_task_iterator task_begin, host_task_iterator task_end,
-                                  incore_integrator_type& incore_integrator,
-                                  XCDeviceData& device_data );
-
-
-  incore_device_task generate_incore_device_task( const uint32_t     nbf_threshold,
-                                                  const basis_type&  basis,
-                                                  host_task_iterator task_begin,
-                                                  host_task_iterator task_end );
-
-  void execute_task_batch( incore_device_task& task, const basis_type& basis, const Molecule& mol, 
-                            const value_type* Ps, int64_t ldps, const value_type* Pz, int64_t ldpz,
-                            const value_type* Py, int64_t ldpy, const value_type* Px, int64_t ldpx,
-                            value_type* VXCs, int64_t ldvxcs, 
-                            value_type* VXCz, int64_t ldvxcz,
-                            value_type* VXCy, int64_t ldvxcy,
-                            value_type* VXCx, int64_t ldvxcx,
-                            value_type* EXC,
-                           value_type* N_EL, incore_integrator_type& incore_integrator,
-                           XCDeviceData& device_data );
 public:
 
   template <typename... Args>
@@ -122,3 +39,4 @@ extern template class ShellBatchedReplicatedXCDeviceIntegrator<double>;
 
 }
 }
+