Add R2SCANL_{X,C}

wavefunction91 · Apr 23, 2024 · 4d660e4 · 4d660e4
1 parent 3126633
commit 4d660e4
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Showing 7 changed files with 76 additions and 8 deletions.
diff --git a/include/exchcxx/impl/builtin/kernels.hpp b/include/exchcxx/impl/builtin/kernels.hpp
@@ -75,6 +75,8 @@
 #include <exchcxx/impl/builtin/kernels/ft98_x.hpp>
 #include <exchcxx/impl/builtin/kernels/scanl_c.hpp>
 #include <exchcxx/impl/builtin/kernels/scanl_x.hpp>
+#include <exchcxx/impl/builtin/kernels/r2scanl_c.hpp>
+#include <exchcxx/impl/builtin/kernels/r2scanl_x.hpp>
 
 #include <exchcxx/impl/builtin/kernels/pc07_k.hpp>
 #include <exchcxx/impl/builtin/kernels/pc07opt_k.hpp>

diff --git a/include/exchcxx/impl/builtin/kernels/r2scanl_c.hpp b/include/exchcxx/impl/builtin/kernels/r2scanl_c.hpp
@@ -0,0 +1,32 @@
+#pragma once
+
+#include <exchcxx/impl/builtin/kernels/r2scan_c.hpp>
+#include <exchcxx/impl/builtin/kernels/pc07_k.hpp>
+#include <exchcxx/impl/builtin/kernels/pc07opt_k.hpp>
+
+#include <exchcxx/impl/builtin/kernels/deorbitalized.hpp>
+
+namespace ExchCXX {
+
+
+template <>
+struct kernel_traits<BuiltinR2SCANL_C> : 
+  public kernel_traits<Deorbitalized<BuiltinR2SCAN_C, BuiltinPC07OPT_K>> {
+
+  static constexpr double dens_tol  = 1e-15;
+  static constexpr double zeta_tol  = 1e-15;
+  static constexpr double sigma_tol  = 1.0000000000000027e-20;
+  static constexpr double tau_tol = 1e-20;
+
+};
+
+struct BuiltinR2SCANL_C : detail::BuiltinKernelImpl< BuiltinR2SCANL_C > {
+
+  BuiltinR2SCANL_C( Spin p ) :
+    detail::BuiltinKernelImpl< BuiltinR2SCANL_C >(p) { }
+
+  virtual ~BuiltinR2SCANL_C() = default;
+
+};
+
+}
diff --git a/include/exchcxx/impl/builtin/kernels/r2scanl_x.hpp b/include/exchcxx/impl/builtin/kernels/r2scanl_x.hpp
@@ -0,0 +1,32 @@
+#pragma once
+
+#include <exchcxx/impl/builtin/kernels/r2scan_x.hpp>
+#include <exchcxx/impl/builtin/kernels/pc07_k.hpp>
+#include <exchcxx/impl/builtin/kernels/pc07opt_k.hpp>
+
+#include <exchcxx/impl/builtin/kernels/deorbitalized.hpp>
+
+namespace ExchCXX {
+
+
+template <>
+struct kernel_traits<BuiltinR2SCANL_X> : 
+  public kernel_traits<Deorbitalized<BuiltinR2SCAN_X, BuiltinPC07OPT_K>> {
+
+  static constexpr double dens_tol  = 1e-15;
+  static constexpr double zeta_tol  = 1e-15;
+  static constexpr double sigma_tol  = 1.0000000000000027e-20;
+  static constexpr double tau_tol = 1e-20;
+
+};
+
+struct BuiltinR2SCANL_X : detail::BuiltinKernelImpl< BuiltinR2SCANL_X > {
+
+  BuiltinR2SCANL_X( Spin p ) :
+    detail::BuiltinKernelImpl< BuiltinR2SCANL_X >(p) { }
+
+  virtual ~BuiltinR2SCANL_X() = default;
+
+};
+
+}
diff --git a/src/builtin_interface.cxx b/src/builtin_interface.cxx
@@ -105,10 +105,10 @@ std::unique_ptr<BuiltinKernel>
     return std::make_unique<BuiltinR2SCAN_X>( polar );
   else if( kern == Kernel::R2SCAN_C )
     return std::make_unique<BuiltinR2SCAN_C>( polar );
-  //else if( kern == Kernel::R2SCANL_X )
-  //  return std::make_unique<BuiltinR2SCANL_X>( polar );
-  //else if( kern == Kernel::R2SCANL_C )
-  //  return std::make_unique<BuiltinR2SCANL_C>( polar );
+  else if( kern == Kernel::R2SCANL_X )
+    return std::make_unique<BuiltinR2SCANL_X>( polar );
+  else if( kern == Kernel::R2SCANL_C )
+    return std::make_unique<BuiltinR2SCANL_C>( polar );
   else if( kern == Kernel::FT98_X )
     return std::make_unique<BuiltinFT98_X>( polar );
 

diff --git a/src/builtin_kernel.cxx b/src/builtin_kernel.cxx
@@ -651,8 +651,8 @@ MGGA_GENERATE_HOST_HELPERS( BuiltinPC07OPT_K )
 
 MGGA_GENERATE_HOST_HELPERS( BuiltinSCANL_C )
 MGGA_GENERATE_HOST_HELPERS( BuiltinSCANL_X )
-//MGGA_GENERATE_HOST_HELPERS( BuiltinR2SCANL_C )
-//MGGA_GENERATE_HOST_HELPERS( BuiltinR2SCANL_X )
+MGGA_GENERATE_HOST_HELPERS( BuiltinR2SCANL_C )
+MGGA_GENERATE_HOST_HELPERS( BuiltinR2SCANL_X )
 
 }
 }

diff --git a/src/cuda/builtin.cu b/src/cuda/builtin.cu
@@ -884,8 +884,8 @@ MGGA_GENERATE_DEVICE_HELPERS( BuiltinPC07OPT_K );
 
 MGGA_GENERATE_DEVICE_HELPERS( BuiltinSCANL_C );
 MGGA_GENERATE_DEVICE_HELPERS( BuiltinSCANL_X );
-//MGGA_GENERATE_DEVICE_HELPERS( BuiltinR2SCANL_C );
-//MGGA_GENERATE_DEVICE_HELPERS( BuiltinR2SCANL_X );
+MGGA_GENERATE_DEVICE_HELPERS( BuiltinR2SCANL_C );
+MGGA_GENERATE_DEVICE_HELPERS( BuiltinR2SCANL_X );
 }
 }
 
diff --git a/test/ut_common.hpp b/test/ut_common.hpp
@@ -131,6 +131,8 @@ static std::vector<ExchCXX::Kernel> builtin_supported_kernels = {
   ExchCXX::Kernel::SCANL_X,
   ExchCXX::Kernel::R2SCAN_X, 
   ExchCXX::Kernel::R2SCAN_C,
+  ExchCXX::Kernel::R2SCANL_X, 
+  ExchCXX::Kernel::R2SCANL_C,
   ExchCXX::Kernel::FT98_X,
 
   ExchCXX::Kernel::PC07_K,