Refactor ShellBatched Integrators (#127)

* Refactor of RKS/UKS/GKS Host drivers to reduce code replication + various QoL

* ShellBatched Refactor - Host compiles and tests, device untested

* Fix new ShellBatched for Device, add additional std::future::get to proagate exceptions

* Update copyright year on old files, shellbatched -> shell_batched

* document why the extra std::future::get is there

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/CMakeLists.txt

@@ -8,6 +8,6 @@
 target_sources( gauxc PRIVATE 
   replicated_xc_device_integrator.cxx
   incore_replicated_xc_device_integrator.cxx
-  shellbatched_replicated_xc_device_integrator.cxx
+  shell_batched_replicated_xc_device_integrator.cxx
 )
 

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/replicated_xc_device_integrator.cxx

@@ -7,7 +7,7 @@
  */
 #include <gauxc/xc_integrator/replicated/replicated_xc_device_integrator.hpp>
 #include "incore_replicated_xc_device_integrator.hpp"
-#include "shellbatched_replicated_xc_device_integrator.hpp"
+#include "shell_batched_replicated_xc_device_integrator.hpp"
 #include "device/local_device_work_driver.hpp"
 
 namespace GauXC  {

src/xc_integrator/replicated/device/shellbatched_replicated_xc_device_integrator.cxx → src/xc_integrator/replicated/device/shell_batched_replicated_xc_device_integrator.cxx

@@ -5,10 +5,11 @@
  *
  * 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 "shell_batched_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/shell_batched_replicated_xc_device_integrator.hpp

@@ -0,0 +1,42 @@
+/**
+ * GauXC Copyright (c) 2020-2024, 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 "incore_replicated_xc_device_integrator.hpp"
+#include "shell_batched_replicated_xc_integrator.hpp"
+
+namespace GauXC {
+namespace detail {
+
+template <typename ValueType>
+class ShellBatchedReplicatedXCDeviceIntegrator : 
+  public ShellBatchedReplicatedXCIntegrator<
+    ReplicatedXCDeviceIntegrator<ValueType>,
+    IncoreReplicatedXCDeviceIntegrator<ValueType>
+  > {
+
+  using base_type  = ShellBatchedReplicatedXCIntegrator<
+    ReplicatedXCDeviceIntegrator<ValueType>,
+    IncoreReplicatedXCDeviceIntegrator<ValueType>
+  >;
+
+public:
+
+  template <typename... Args>
+  ShellBatchedReplicatedXCDeviceIntegrator( Args&&... args ) :
+    base_type( std::forward<Args>(args)... ) { }
+
+  virtual ~ShellBatchedReplicatedXCDeviceIntegrator() noexcept;
+
+};
+
+extern template class ShellBatchedReplicatedXCDeviceIntegrator<double>;
+
+}
+}
+