Implemented ElectrostaticAllElectronFE.t.cpp

src/ksdft/Defaults.cpp

@@ -0,0 +1,49 @@
+/******************************************************************************
+ * Copyright (c) 2021.                                                        *
+ * The Regents of the University of Michigan and DFT-EFE developers.          *
+ *                                                                            *
+ * This file is part of the DFT-EFE code.                                     *
+ *                                                                            *
+ * DFT-EFE is free software: you can redistribute it and/or modify            *
+ *   it under the terms of the Lesser GNU General Public License as           *
+ *   published by the Free Software Foundation, either version 3 of           *
+ *   the License, or (at your option) any later version.                      *
+ *                                                                            *
+ * DFT-EFE is distributed in the hope that it will be useful, but             *
+ *   WITHOUT ANY WARRANTY; without even the implied warranty                  *
+ *   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.                     *
+ *   See the Lesser GNU General Public License for more details.              *
+ *                                                                            *
+ * You should have received a copy of the GNU Lesser General Public           *
+ *   License at the top level of DFT-EFE distribution.  If not, see           *
+ *   <https://www.gnu.org/licenses/>.                                         *
+ ******************************************************************************/
+
+/*
+ * @author Avirup Sircar
+ */
+#include <ksdft/Defaults.h>
+#include <limits.h>
+namespace dftefe
+{
+  namespace ksdft
+  {
+    /**
+     * @brief Setting all the PoissonProblemDefaults
+     */
+    const linearAlgebra::PreconditionerType PoissonProblemDefaults::PC_TYPE =
+      linearAlgebra::PreconditionerType::JACOBI;
+    const size_type PoissonProblemDefaults::MAX_CELL_TIMES_NUMVECS = 50;
+    const size_type PoissonProblemDefaults::MAX_ITER               = 1e8;
+    const double    PoissonProblemDefaults::ABSOLUTE_TOL           = 1e-13;
+    const double    PoissonProblemDefaults::RELATIVE_TOL           = 1e-14;
+    const double    PoissonProblemDefaults::DIVERGENCE_TOL         = 1e6;
+
+    /**
+     * @brief Setting all the LinearEigenSolverDefaults
+     */
+    const double LinearEigenSolverDefaults::ILL_COND_TOL = 1e-14;
+    const double LinearEigenSolverDefaults::LANCZOS_EXTREME_EIGENVAL_TOL = 1e-6;
+
+  } // end of namespace ksdft
+} // end of namespace dftefe

src/ksdft/Defaults.h

@@ -0,0 +1,90 @@
+/******************************************************************************
+ * Copyright (c) 2021.                                                        *
+ * The Regents of the University of Michigan and DFT-EFE developers.          *
+ *                                                                            *
+ * This file is part of the DFT-EFE code.                                     *
+ *                                                                            *
+ * DFT-EFE is free software: you can redistribute it and/or modify            *
+ *   it under the terms of the Lesser GNU General Public License as           *
+ *   published by the Free Software Foundation, either version 3 of           *
+ *   the License, or (at your option) any later version.                      *
+ *                                                                            *
+ * DFT-EFE is distributed in the hope that it will be useful, but             *
+ *   WITHOUT ANY WARRANTY; without even the implied warranty                  *
+ *   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.                     *
+ *   See the Lesser GNU General Public License for more details.              *
+ *                                                                            *
+ * You should have received a copy of the GNU Lesser General Public           *
+ *   License at the top level of DFT-EFE distribution.  If not, see           *
+ *   <https://www.gnu.org/licenses/>.                                         *
+ ******************************************************************************/
+
+/*
+ * @author Avirup Sircar
+ */
+
+#ifndef dftefeDFTDefaults_h
+#define dftefeDFTDefaults_h
+
+#include <utils/TypeConfig.h>
+#include <string>
+#include <linearAlgebra/LinearAlgebraTypes.h>
+
+namespace dftefe
+{
+  namespace ksdft
+  {
+    class PoissonProblemDefaults
+    {
+    public:
+      //
+      // The CG Preconditioner Type chosen for L2 Projection
+      //
+      static const linearAlgebra::PreconditionerType PC_TYPE;
+
+      //
+      // The number of batched gemms done
+      //
+      static const size_type MAX_CELL_TIMES_NUMVECS;
+
+      //
+      // Maximum iteration for CG
+      //
+      static const size_type MAX_ITER;
+
+      //
+      // Absolute tolerance of the residual |AX-b|
+      //
+      static const double ABSOLUTE_TOL;
+
+      //
+      // Relative tolerance of the residual |AX-b|/|b|
+      //
+      static const double RELATIVE_TOL;
+
+      //
+      // Maximum residual tolerance for divergence
+      //
+      static const double DIVERGENCE_TOL;
+
+    }; // end of class PoissonProblemDefaults
+
+    class LinearEigenSolverDefaults
+    {
+    public:
+      //
+      // Tolerance of ill conditioning for the
+      // orthogonalization step in CHFSi
+      //
+      static const double ILL_COND_TOL;
+
+      //
+      // Tolerance for lanczos extreme eigenvalues
+      //
+      static const double LANCZOS_EXTREME_EIGENVAL_TOL;
+
+    }; // end of class PoissonProblemDefaults
+
+  } // end of namespace ksdft
+} // end of namespace dftefe
+#endif // dftefeDFTDefaults_h

src/ksdft/ElectrostaticAllElectronFE.h

@@ -68,12 +68,25 @@ namespace dftefe
       getLocal(Storage cellWiseStorage) const override;
       void
       evalEnergy() const;
-      RealType<ValueType>
+      ValueType
       getEnergy() const override;
 
     private:
-      const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpace>
-        *d_feBasisDataStorage;
+      void
+      nuclearSelfEnergy();
+
+      const size_type d_numComponents;
+      const quadrature::QuadratureValuesContainer<RealType, memorySpace>
+        d_totalChargeDensity;
+      const quadrature::QuadratureValuesContainer<RealType, memorySpace>
+        d_nuclearChargesDensity;
+      const quadrature::QuadratureValuesContainer<RealType, memorySpace>
+        d_totalChargePotentialQuad;
+      std::shared_ptr<const basis::FEBasisOperations<ValueTypeBasisCoeff,
+                                                     ValueTypeBasisData,
+                                                     memorySpace,
+                                                     dim>>
+        d_feBasisOp;
     }; // end of class ElectrostaticAllElectronFE
   }    // end of namespace ksdft
 } // end of namespace dftefe