Merged in mlxcSlaterTest (pull request #617)

MlxcSlaterTest Approved-by: Vishal Subramanian
dftfeDevelopers · Aug 27, 2024 · b423e5b · b423e5b
2 parents 6cae63e + c9000ee
commit b423e5b
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Showing 64 changed files with 4,295 additions and 2,854 deletions.
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -59,15 +59,16 @@ SET(TARGET_SRC
   ./src/excManager/excDensityGGAClass.cpp
   ./src/excManager/excDensityLLMGGAClass.cpp
   ./src/excManager/excManager.cpp
+  ./src/excManager/AuxDensityMatrixAtomicBasis.cpp
   ./src/excManager/AuxDensityMatrixFE.cpp
   ./src/excManager/ExcDFTPlusU.cpp
-  ./src/excManager/AuxDensityMatrixSlater.cpp
+  ./src/excManager/AtomicBasisData.cpp
   ./src/excManager/NNGGA.cc
   ./src/excManager/NNLDA.cc
   ./src/excManager/NNLLMGGA.cpp
-  ./src/excManager/SlaterBasisData.cpp
-  ./src/excManager/SlaterBasisSet.cpp
-  ./src/excManager/SphericalHarmonicFunc.cpp
+  ./src/excManager/AtomicBasisData.cpp
+  ./src/excManager/SlaterBasis.cpp
+  ./src/excManager/GaussianBasis.cpp  
   ./src/poisson/poissonSolverProblem.cc
   ./src/poisson/MultiVectorPoissonLinearSolverProblem.cpp
   ./src/helmholtz/kerkerSolverProblem.cc
@@ -123,6 +124,8 @@ SET(TARGET_SRC
   ./utils/QuadDataCompositeWrite.cpp
   ./utils/PeriodicTable.cc
   ./utils/FiniteDifference.cc
+  ./utils/StringOperations.cpp
+  ./utils/SphericalFunctionUtil.cpp
   ./src/dft/dftd.cc
   ./src/mdi/MDIEngine.cpp
   ./src/mdi/libraryMDI.cpp

diff --git a/include/AtomicBasis.h b/include/AtomicBasis.h
@@ -0,0 +1,66 @@
+// ---------------------------------------------------------------------
+//
+// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE
+// authors.
+//
+// This file is part of the DFT-FE code.
+//
+// The DFT-FE code is free software; you can use it, redistribute
+// it, and/or modify it under the terms of the GNU Lesser General
+// Public License as published by the Free Software Foundation; either
+// version 2.1 of the License, or (at your option) any later version.
+// The full text of the license can be found in the file LICENSE at
+// the top level of the DFT-FE distribution.
+//
+// ---------------------------------------------------------------------
+//
+// @author Bikash Kanungo
+//
+
+#ifndef DFTFE_ATOMICBASIS_H
+#define DFTFE_ATOMICBASIS_H
+
+#include <vector>
+#include <unordered_map>
+#include <string>
+#include <utility>
+
+namespace dftfe
+{
+  class AtomicBasis
+  {
+  public:
+    enum class BasisType
+    {
+      SLATER,
+      GAUSSIAN,
+      BESSELORTHO
+    };
+
+    // Default destructor
+    ~AtomicBasis() = default;
+
+    virtual void
+    constructBasisSet(
+      const std::vector<std::pair<std::string, std::vector<double>>>
+        &atomCoords,
+      const std::unordered_map<std::string, std::string>
+        &atomBasisFileNames) = 0;
+
+    virtual int
+    getNumBasis() const = 0;
+
+    virtual std::vector<double>
+    getBasisValue(const unsigned int         basisId,
+                  const std::vector<double> &x) const = 0;
+
+    virtual std::vector<double>
+    getBasisGradient(const unsigned int         basisId,
+                     const std::vector<double> &x) const = 0;
+
+    virtual std::vector<double>
+    getBasisLaplacian(const unsigned int         basisId,
+                      const std::vector<double> &x) const = 0;
+  };
+} // namespace dftfe
+#endif // DFTFE_ATOMICBASIS_H
diff --git a/include/AtomicBasisData.h b/include/AtomicBasisData.h
@@ -0,0 +1,41 @@
+//
+// Created by Sambit Das
+//
+
+#ifndef DFTFE_ATOMBASISDATA_H
+#define DFTFE_ATOMBASISDATA_H
+
+#include <vector>
+#include <memory>
+#include "AtomicBasis.h"
+
+namespace dftfe
+{
+  class AtomicBasisData
+  {
+  public:
+    /// quadpoints in Cartesian coordinates
+    void
+    evalBasisData(const std::vector<double> &quadpts,
+                  const AtomicBasis &        atomicBasis,
+                  const unsigned int         maxDerOrder);
+
+    const std::vector<double> &
+    getBasisValues() const;
+
+
+    const std::vector<double> &
+    getBasisGradValues() const;
+
+    const std::vector<double> &
+    getBasisLaplacianValues() const;
+
+
+  private:
+    // Member variables
+    std::vector<double> d_basisValues;
+    std::vector<double> d_basisGradValues;
+    std::vector<double> d_basisLaplacianValues;
+  };
+} // namespace dftfe
+#endif // DFTFE_ATOMBASISDATA_H
diff --git a/include/AuxDensityMatrix.h b/include/AuxDensityMatrix.h
@@ -56,13 +56,17 @@ namespace dftfe
     virtual void
     evalOverlapMatrixEnd(const MPI_Comm &mpiComm) = 0;
 
+    // FIXME: to be extended to memoryspace
     /**
      * @brief Projects the KS density matrix to aux basis (L2 projection) batch wise
      */
     virtual void
     projectDensityMatrixStart(
-      std::unordered_map<std::string, std::vector<double>> &projectionInputs,
-      int                                                   iSpin) = 0;
+      const std::unordered_map<std::string, std::vector<dataTypes::number>>
+        &projectionInputsDataType,
+      const std::unordered_map<std::string, std::vector<double>>
+        &       projectionInputsReal,
+      const int iSpin) = 0;
 
     /**
      * @brief for MPI accumulation
@@ -75,23 +79,15 @@ namespace dftfe
      * @brief Projects the quadrature density to aux basis (L2 projection) batch wise
      */
     virtual void
-    projectDensityStart(std::unordered_map<std::string, std::vector<double>>
-                          &projectionInputs) = 0;
+    projectDensityStart(
+      const std::unordered_map<std::string, std::vector<double>>
+        &projectionInputs) = 0;
 
     /**
      * @brief for MPI accumulation
      */
     virtual void
     projectDensityEnd(const MPI_Comm &mpiComm) = 0;
-
-    virtual void
-    getDensityMatrixComponents_occupancies(
-      const std::vector<double> &occupancies) const = 0;
-
-    virtual void
-    getDensityMatrixComponents_wavefunctions(
-      const dftfe::utils::MemoryStorage<dataTypes::number, memorySpace>
-        &eigenVectors) const = 0;
   };
 } // namespace dftfe
 

diff --git a/include/AuxDensityMatrixAtomicBasis.h b/include/AuxDensityMatrixAtomicBasis.h
@@ -0,0 +1,107 @@
+//
+// Created by Arghadwip Paul, Sambit Das
+//
+
+#ifndef DFTFE_AUXDM_AUXDENSITYMATRIXATOMICBASIS_H
+#define DFTFE_AUXDM_AUXDENSITYMATRIXATOMICBASIS_H
+
+#include "AuxDensityMatrix.h"
+#include "AtomicBasis.h"
+#include "AtomicBasisData.h"
+#include <vector>
+#include <utility>
+#include <map>
+#include <algorithm>
+
+
+namespace dftfe
+{
+  template <dftfe::utils::MemorySpace memorySpace>
+  class AuxDensityMatrixAtomicBasis : public AuxDensityMatrix<memorySpace>
+  {
+  public:
+    void
+    reinit(
+      const AtomicBasis::BasisType basisType,
+      const std::vector<std::pair<std::string, std::vector<double>>>
+        &                                                 atomCoords,
+      const std::unordered_map<std::string, std::string> &atomBasisFileNames,
+      const int                                           nSpin,
+      const int                                           maxDerOrder);
+
+    void
+    applyLocalOperations(
+      const std::vector<double> &quadpts,
+      std::unordered_map<DensityDescriptorDataAttributes, std::vector<double>>
+        &densityData) override;
+
+    void
+    evalOverlapMatrixStart(const std::vector<double> &quadpts,
+                           const std::vector<double> &quadWt) override;
+
+    void
+    evalOverlapMatrixEnd(const MPI_Comm &mpiComm) override;
+
+    /**
+     *
+     * @param projectionInputs is a map from string to inputs needed
+     *                          for projection.
+     *      eg - projectionInputsReal["quadpts"],
+     *          projectionInputsReal["quadWt"],
+     *          projectionInputsDataType["psiFunc"],
+     *          projectionInputsReal["fValues"]
+     *
+     *      psiFunc The SCF wave function or eigen function in FE Basis.
+     *                psiFunc(quad_index, wfc_index),
+     *                quad_index is fastest.
+     *      fValues are the occupancies.
+     *
+     * @param iSpin indicates up (iSpin = 0) or down (iSpin = 0) spin.
+     *
+     */
+    virtual void
+    projectDensityMatrixStart(
+      const std::unordered_map<std::string, std::vector<dataTypes::number>>
+        &projectionInputsDataType,
+      const std::unordered_map<std::string, std::vector<double>>
+        &       projectionInputsReal,
+      const int iSpin) override;
+
+    void
+    projectDensityMatrixEnd(const MPI_Comm &mpiComm) override;
+
+    void
+    projectDensityStart(
+      const std::unordered_map<std::string, std::vector<double>>
+        &projectionInputs) override;
+
+    void
+    projectDensityEnd(const MPI_Comm &mpiComm) override;
+
+
+  private:
+    int                          d_nQuad;
+    int                          d_nSpin;
+    std::unique_ptr<AtomicBasis> d_atomicBasisPtr;
+    AtomicBasisData              d_atomicBasisData;
+
+    int d_nBasis;
+    int d_maxDerOrder;
+
+    std::vector<double> d_DM;
+    std::vector<double> d_SMatrix;
+    std::vector<double> d_SMatrixInv;
+    std::vector<double> d_basisWFCInnerProducts;
+    std::vector<double> d_fValues;
+
+    int d_nWFC;
+    int d_iSpin;
+
+
+    void
+    evalOverlapMatrixInv();
+    std::vector<double> &
+    getOverlapMatrixInv();
+  };
+} // namespace dftfe
+#endif // DFTFE_AUXDM_AUXDENSITYMATRIXATOMICBASIS_H
diff --git a/include/AuxDensityMatrixFE.h b/include/AuxDensityMatrixFE.h
@@ -15,6 +15,16 @@ namespace dftfe
   class AuxDensityMatrixFE : public AuxDensityMatrix<memorySpace>
   {
   public:
+    // FIXME: to be implemented
+
+    void
+    setDensityMatrixComponents(
+      const dftfe::utils::MemoryStorage<dataTypes::number, memorySpace>
+        &                                     eigenVectorsFlattenedMemSpace,
+      const std::vector<std::vector<double>> &fractionalOccupancies);
+
+
+
     // CAUTION: points have to be a contiguous subset of d_quadPointsSet
     void
     applyLocalOperations(
@@ -29,10 +39,13 @@ namespace dftfe
     void
     evalOverlapMatrixEnd(const MPI_Comm &mpiComm) override;
 
-    void
+    virtual void
     projectDensityMatrixStart(
-      std::unordered_map<std::string, std::vector<double>> &projectionInputs,
-      int                                                   iSpin) override;
+      const std::unordered_map<std::string, std::vector<dataTypes::number>>
+        &projectionInputsDataType,
+      const std::unordered_map<std::string, std::vector<double>>
+        &       projectionInputsReal,
+      const int iSpin) override;
 
     void
     projectDensityMatrixEnd(const MPI_Comm &mpiComm) override;
@@ -59,22 +72,25 @@ namespace dftfe
      *
      */
     void
-    projectDensityStart(std::unordered_map<std::string, std::vector<double>>
-                          &projectionInputs) override;
+    projectDensityStart(
+      const std::unordered_map<std::string, std::vector<double>>
+        &projectionInputs) override;
 
     void
     projectDensityEnd(const MPI_Comm &mpiComm) override;
 
-    void
-    getDensityMatrixComponents_occupancies(
-      const std::vector<double> &occupancies) const override;
+    const std::vector<std::vector<double>> *
+    getDensityMatrixComponents_occupancies() const;
 
-    void
-    getDensityMatrixComponents_wavefunctions(
-      const dftfe::utils::MemoryStorage<dataTypes::number, memorySpace>
-        &eigenVectors) const override;
+    const dftfe::utils::MemoryStorage<dataTypes::number, memorySpace> *
+    getDensityMatrixComponents_wavefunctions() const;
 
   private:
+    const dftfe::utils::MemoryStorage<dataTypes::number, memorySpace>
+      *d_eigenVectorsFlattenedMemSpacePtr;
+
+    const std::vector<std::vector<double>> *d_fractionalOccupancies;
+
     std::vector<double> d_densityValsTotalAllQuads;
     std::vector<double> d_densityValsSpinUpAllQuads;
     std::vector<double> d_densityValsSpinDownAllQuads;