operator.h

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//
// -------------------------------------------------------------------------------------
//
// Copyright (c) 2017-2025 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 Phani Motamarri
//
#ifndef operatorDFTClass_h
#define operatorDFTClass_h
 
#include "constraintMatrixInfo.h"
#include "headers.h"
#include "process_grid.h"
#include "scalapackWrapper.h"
#include "elpaScalaManager.h"
 
#include <vector>
#if defined(DFTFE_WITH_DEVICE)
#  include "deviceDirectCCLWrapper.h"
#endif
 
namespace dftfe
{
  /**
   * @brief Base class for building the DFT operator and the action of operator on a vector
   *
   * @author Phani Motamarri, Sambit Das
   */
  template <dftfe::utils::MemorySpace memorySpace>
  class operatorDFTClass
  {
    //
    // methods
    //
  public:
    /**
     * @brief Destructor.
     */
    virtual ~operatorDFTClass(){};
 
 
    virtual dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> &
    getScratchFEMultivector(const dftfe::uInt numVectors,
                            const dftfe::uInt index) = 0;
 
    virtual dftfe::linearAlgebra::MultiVector<dataTypes::numberFP32,
                                              memorySpace> &
    getScratchFEMultivectorSinglePrec(const dftfe::uInt numVectors,
                                      const dftfe::uInt index) = 0;
 
    virtual void
    init(const std::vector<double> &kPointCoordinates,
         const std::vector<double> &kPointWeights) = 0;
 
    virtual void
    reinitkPointSpinIndex(const dftfe::uInt kPointIndex,
                          const dftfe::uInt spinIndex) = 0;
 
    virtual void
    reinitNumberWavefunctions(const dftfe::uInt numWfc) = 0;
 
 
    virtual void
    HX(dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> &src,
       const double scalarHX,
       const double scalarY,
       const double scalarX,
       dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> &dst,
       const bool onlyHPrimePartForFirstOrderDensityMatResponse = false) = 0;
 
    virtual void
    HX(dftfe::linearAlgebra::MultiVector<dataTypes::numberFP32, memorySpace>
                   &src,
       const double scalarHX,
       const double scalarY,
       const double scalarX,
       dftfe::linearAlgebra::MultiVector<dataTypes::numberFP32, memorySpace>
                 &dst,
       const bool onlyHPrimePartForFirstOrderDensityMatResponse = false) = 0;
 
    virtual void
    HXWithLowdinOrthonormalisedInput(
      dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> &src,
      const double scalarHX,
      const double scalarY,
      const double scalarX,
      dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> &dst,
      const bool onlyHPrimePartForFirstOrderDensityMatResponse = false) = 0;
 
    virtual void
    overlapMatrixTimesX(
      dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> &src,
      const double scalarOX,
      const double scalarY,
      const double scalarX,
      dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> &dst,
      const bool useApproximateMatrixEntries = true) = 0;
 
    virtual void
    overlapInverseMatrixTimesX(
      dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> &src,
      const double scalarOinvX,
      const double scalarY,
      const double scalarX,
      dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace>
        &dst) = 0;
 
    virtual void
    overlapInverseMatrixTimesX(
      dftfe::linearAlgebra::MultiVector<dataTypes::numberFP32, memorySpace>
                  &src,
      const double scalarOinvX,
      const double scalarY,
      const double scalarX,
      dftfe::linearAlgebra::MultiVector<dataTypes::numberFP32, memorySpace>
        &dst) = 0;
 
 
 
    virtual void
    HXCheby(
      dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> &src,
      const double scalarHX,
      const double scalarY,
      const double scalarX,
      dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> &dst,
      const bool onlyHPrimePartForFirstOrderDensityMatResponse = false,
      const bool skip1                                         = false,
      const bool skip2                                         = false,
      const bool skip3                                         = false) = 0;
 
    virtual void
    HXCheby(dftfe::linearAlgebra::MultiVector<dataTypes::numberFP32,
                                              memorySpace> &src,
            const double                                    scalarHX,
            const double                                    scalarY,
            const double                                    scalarX,
            dftfe::linearAlgebra::MultiVector<dataTypes::numberFP32,
                                              memorySpace> &dst,
            const bool onlyHPrimePartForFirstOrderDensityMatResponse = false,
            const bool skip1                                         = false,
            const bool skip2                                         = false,
            const bool skip3 = false) = 0;
 
    virtual dftUtils::constraintMatrixInfo<dftfe::utils::MemorySpace::HOST> *
    getOverloadedConstraintMatrixHost() const = 0;
 
    virtual dftUtils::constraintMatrixInfo<memorySpace> *
    getOverloadedConstraintMatrix() const = 0;
 
    virtual const MPI_Comm &
    getMPICommunicatorDomain() = 0;
 
    virtual const dftfe::utils::MemoryStorage<double, memorySpace> &
    getInverseSqrtMassVector() = 0;
 
    virtual const dftfe::utils::MemoryStorage<double, memorySpace> &
    getSqrtMassVector() = 0;
  };
} // namespace dftfe
#endif