elpaScalaManager.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 Sambit Das
//
#ifndef elpaScalaManager_h
#define elpaScalaManager_h
 
#include "headers.h"
#include "process_grid.h"
#include "dftParameters.h"
 
#include <vector>
#include <elpa/elpa.h>
 
namespace dftfe
{
  /**
   * @brief Manager class for ELPA and ScaLAPACK
   *
   * @author Sambit Das
   */
  class elpaScalaManager
  {
    //
    // methods
    //
  public:
    unsigned int
    getScalapackBlockSize() const;
 
    std::shared_ptr<const dftfe::ProcessGrid>
    getProcessGridDftfeScalaWrapper() const;
 
    void
    processGridELPASetup(const unsigned int na, const dftParameters &dftParams);
    void
    elpaDeallocateHandles(const dftParameters &dftParams);
 
    elpa_t &
    getElpaHandle();
 
    elpa_t &
    getElpaHandlePartialEigenVec();
 
    elpa_autotune_t &
    getElpaAutoTuneHandle();
 
 
    /**
     * @brief Get relevant mpi communicator
     *
     * @return mpi communicator
     */
    const MPI_Comm &
    getMPICommunicator() const;
 
 
    /**
     * @brief Constructor.
     */
    elpaScalaManager(const MPI_Comm &mpi_comm_replica);
 
    /**
     * @brief Destructor.
     */
    ~elpaScalaManager();
 
    //
    // mpi communicator
    //
    MPI_Comm d_mpi_communicator;
 
    /// ELPA handle
    elpa_t d_elpaHandle;
 
    /// ELPA handle for partial eigenvectors of full proj ham
    elpa_t d_elpaHandlePartialEigenVec;
 
    /// ELPA autotune handle
    elpa_autotune_t d_elpaAutoTuneHandle;
 
    /// processGrid mpi communicator
    MPI_Comm d_processGridCommunicatorActive;
 
    MPI_Comm d_processGridCommunicatorActivePartial;
 
 
    /// ScaLAPACK distributed format block size
    unsigned int d_scalapackBlockSize;
 
    std::shared_ptr<const dftfe::ProcessGrid> d_processGridDftfeWrapper;
  };
 
  /*--------------------- Inline functions --------------------------------*/
 
#ifndef DOXYGEN
  inline unsigned int
  elpaScalaManager::getScalapackBlockSize() const
  {
    return d_scalapackBlockSize;
  }
 
  inline std::shared_ptr<const dftfe::ProcessGrid>
  elpaScalaManager::getProcessGridDftfeScalaWrapper() const
  {
    return d_processGridDftfeWrapper;
  }
 
  inline elpa_t &
  elpaScalaManager::getElpaHandle()
  {
    return d_elpaHandle;
  }
 
  inline elpa_t &
  elpaScalaManager::getElpaHandlePartialEigenVec()
  {
    return d_elpaHandlePartialEigenVec;
  }
 
 
  inline elpa_autotune_t &
  elpaScalaManager::getElpaAutoTuneHandle()
  {
    return d_elpaAutoTuneHandle;
  }
#endif // ifndef DOXYGEN
 
} // namespace dftfe
#endif