MPIPatternP2P.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, Bikash Kanungo
 */
 
#ifndef dftfeMPIPatternP2P_h
#define dftfeMPIPatternP2P_h
 
#include <MemorySpaceType.h>
#include <MemoryStorage.h>
#include <OptimizedIndexSet.h>
#include <vector>
#include <mpi.h>
namespace dftfe
{
  namespace utils
  {
    namespace mpi
    {
      /** @brief A class template to store the communication pattern
       * (i.e., which entries/nodes to receive from which processor and
       * which entries/nodes to send to which processor).
       *
       *
       * + <b>Assumptions</b>
       *    1. It assumes that a a sparse communication pattern. That is,
       *       a given processor only communicates with a few processors.
       *       This object should be avoided if the communication pattern
       *       is dense (e.g., all-to-all communication)
       *    2. It assumes that the each processor owns a set of \em continuous
       *       integers (indices). Further, the ownership is exclusive (i.e.,
       *       no index is owned by more than one processor). In other words,
       *       the different sets of owning indices across all the processors
       *       are disjoint.
       *
       * @tparam memorySpace Defines the MemorySpace (i.e., HOST or
       * DEVICE) in which the various data members of this object must reside.
       */
      template <dftfe::utils::MemorySpace memorySpace>
      class MPIPatternP2P
      {
        ///
        /// typedefs
        ///
      public:
        using SizeTypeVector = utils::MemoryStorage<dftfe::uInt, memorySpace>;
        using GlobalSizeTypeVector =
          utils::MemoryStorage<dftfe::uInt, memorySpace>;
 
      public:
        virtual ~MPIPatternP2P() = default;
 
        /**
         * @brief Constructor. This constructor is the typical way of
         * creation of an MPI pattern.
         *
         * @param[in] locallyOwnedRange A pair of non-negtive integers
         * \f$(a,b)\f$ which defines a range of indices (continuous)
         * that are owned by the current processor.
         * @note It is an open interval where \f$a\f$ is included,
         * but \f$b\f$ is not included.
         *
         * @param[in] ghostIndices An ordered set of non-negtive indices
         * specifyin the ghost indices for the current processor.
         * @note the vector must be ordered
         * (i.e., ordered in increasing order and non-repeating)
         *
         * @param[in] mpiComm The MPI communicator object which defines the
         * set of processors for which the MPI pattern needs to be created.
         *
         * @throw Throws exception if \p mpiComm is in an invalid state, if
         * the \p locallyOwnedRange across all the processors are not disjoint,
         * if \p ghostIndices are not ordered (if it is not strictly
         * increasing), or if some sanity checks with respect to MPI sends and
         * receives fail.
         *
         * @note Care is taken to create a dummy MPIPatternP2P while not linking
         * to an MPI library. This allows the user code to seamlessly link and
         * delink an MPI library.
         */
        MPIPatternP2P(
          const std::pair<dftfe::uInt, dftfe::uInt> &locallyOwnedRange,
          const std::vector<dftfe::uInt>            &ghostIndices,
          const MPI_Comm                            &mpiComm);
        /**
         * @brief Constructor. This constructor is to create an MPI Pattern for
         * a serial case. This is provided so that one can seamlessly use
         * has to be used even for a serial case. In this case, all the indices
         * are owned by the current processor.
         *
         * @param[in] size Total number of indices.
         * @note This is an explicitly serial construction (i.e., it uses
         * MPI_COMM_SELF), which is different from the dummy MPIPatternP2P
         * created while not linking to an MPI library. For examples,
         * within a parallel run, one might have the need to create a serial
         * MPIPatternP2P. A typical case is creation of a serial vector as a
         * special case of distributed vector.
         * @note Similar to the previous
         * constructor, care is taken to create a dummy MPIPatternP2P while not
         * linking to an MPI library.
         */
        MPIPatternP2P(const dftfe::uInt size);
 
 
 
        // void
        // reinit(){};
 
        std::pair<dftfe::uInt, dftfe::uInt>
        getLocallyOwnedRange() const;
 
        dftfe::uInt
        localOwnedSize() const;
 
        dftfe::uInt
        localGhostSize() const;
 
        bool
        inLocallyOwnedRange(const dftfe::uInt globalId) const;
 
        bool
        isGhostEntry(const dftfe::uInt globalId) const;
 
        dftfe::uInt
        globalToLocal(const dftfe::uInt globalId) const;
 
        dftfe::uInt
        localToGlobal(const dftfe::uInt localId) const;
 
        const std::vector<dftfe::uInt> &
        getGhostIndices() const;
 
        const std::vector<dftfe::uInt> &
        getGhostProcIds() const;
 
        const std::vector<dftfe::uInt> &
        getNumGhostIndicesInProcs() const;
 
        dftfe::uInt
        getNumGhostIndicesInProc(const dftfe::uInt procId) const;
 
        SizeTypeVector
        getGhostLocalIndices(const dftfe::uInt procId) const;
 
        const std::vector<dftfe::uInt> &
        getGhostLocalIndicesRanges() const;
 
        const std::vector<dftfe::uInt> &
        getTargetProcIds() const;
 
        const std::vector<dftfe::uInt> &
        getNumOwnedIndicesForTargetProcs() const;
 
        dftfe::uInt
        getNumOwnedIndicesForTargetProc(const dftfe::uInt procId) const;
 
        const SizeTypeVector &
        getOwnedLocalIndicesForTargetProcs() const;
 
        SizeTypeVector
        getOwnedLocalIndices(const dftfe::uInt procId) const;
 
        dftfe::uInt
        nmpiProcesses() const;
 
        dftfe::uInt
        thisProcessId() const;
 
        dftfe::uInt
        nGlobalIndices() const;
 
        const MPI_Comm &
        mpiCommunicator() const;
 
        bool
        isCompatible(const MPIPatternP2P<memorySpace> &rhs) const;
 
      private:
        /**
         * A pair \f$(a,b)\f$ which defines a range of indices (continuous)
         * that are owned by the current processor.
         *
         * @note It is an open interval where \f$a\f$ is included,
         * but \f$b\f$ is not included.
         */
        std::pair<dftfe::uInt, dftfe::uInt> d_locallyOwnedRange;
 
        /**
         * A vector of size 2 times number of processors to store the
         * locallyOwnedRange of each processor. That is it store the list
         * \f$[a_0,b_0,a_1,b_1,\ldots,a_{P-1},b_{P-1}]\f$, where the pair
         * \f$(a_i,b_i)\f$ defines a range of indices (continuous) that are
         * owned by the \f$i-\f$th processor.
         *
         * @note \f$a\f$ is included but \f$b\f$ is not included.
         */
        std::vector<dftfe::uInt> d_allOwnedRanges;
 
        /**
         * Number of locally owned indices in the current processor
         */
        dftfe::uInt d_numLocallyOwnedIndices;
 
        /**
         * Number of ghost indices in the current processor
         */
        dftfe::uInt d_numGhostIndices;
 
        /**
         * Vector to store an ordered set of ghost indices
         * (ordered in increasing order and non-repeating)
         */
        std::vector<dftfe::uInt> d_ghostIndices;
 
        /**
         * A copy of the above d_ghostIndices stored as an STL set
         */
        std::set<dftfe::uInt> d_ghostIndicesSetSTL;
 
        /**
         * An OptimizedIndexSet object to store the ghost indices for
         * efficient operations. The OptimizedIndexSet internally creates
         * contiguous sub-ranges within the set of indices and hence can
         * optimize the finding of an index
         */
        OptimizedIndexSet<dftfe::uInt> d_ghostIndicesOptimizedIndexSet;
 
        /**
         * Number of ghost processors for the current processor. A ghost
         * processor is one which owns at least one of the ghost indices of this
         * processor.
         */
        dftfe::uInt d_numGhostProcs;
 
        /**
         * Vector to store the ghost processor Ids. A ghost processor is
         * one which owns at least one of the ghost indices of this processor.
         */
        std::vector<dftfe::uInt> d_ghostProcIds;
 
        /** Vector of size number of ghost processors to store how many ghost
         * indices
         *  of this current processor are owned by a ghost processor.
         */
        std::vector<dftfe::uInt> d_numGhostIndicesInGhostProcs;
 
        /**
         * A flattened vector of size number of ghosts containing the ghost
         * indices ordered as per the list of ghost processor Ids in
         * d_ghostProcIds In other words it stores a concatentaion of the lists
         * \f$L_i = \{g^{(k_i)}_1,g^{(k_i)}_2,\ldots,g^{(k_i)}_{N_i}\}\f$, where
         * \f$g\f$'s are the ghost indices, \f$k_i\f$ is the rank of the
         * \f$i\f$-th ghost processor (i.e., d_ghostProcIds[i]) and \f$N_i\f$
         * is the number of ghost indices owned by the \f$i\f$-th
         * ghost processor (i.e., d_numGhostIndicesInGhostProcs[i]).
 
         * @note \f$L_i\f$ has to be an increasing set.
 
         * @note We store only the ghost index local to this processor, i.e.,
         * position of the ghost index in d_ghostIndicesSetSTL or
         d_ghostIndices.
         * This is done to use dftfe::uInt which is dftfe::uInt instead of
         * dftfe::uInt which is long unsigned it. This helps in reducing
         the
         * volume of data transfered during MPI calls.
 
         * @note In the case that the locally owned ranges across all the
         * processors are ordered as per the processor Id, this vector is
         * redundant and one can only work with d_ghostIndices and
         * d_numGhostIndicesInGhostProcs. By locally owned range being ordered
         as
         * per the processor Id, means that the ranges for processor
         * \f$0, 1,\ldots,P-1\f$ are
         * \f$[N_0,N_1), [N_1, N_2), [N_2, N_3), ..., [N_{P-1},N_P)\f$ with
         * \f$N_0, N_1,\ldots, N_P\f$ beign non-decreasing. But in a more
         general
         * case, where the locally owned ranges are not ordered as per the
         processor
         * Id, this following array is useful.
         */
        SizeTypeVector d_flattenedLocalGhostIndices;
 
        /**
         * @brief A vector of size 2 times the number of ghost processors
         * to store the range of local ghost indices that are owned by the
         * ghost processors. In other words, it stores the list
         * \f$L=\{a_1,b_1, a_2, b_2, \ldots, a_G, b_G\}\f$, where
         * \f$a_i\f$ and \f$b_i\f$is are the start local ghost index
         * and one-past-the-last local ghost index of the current processor
         * that is owned by the \f$i\f$-th ghost processor
         * (i.e., d_ghostProcIds[i]). Put it differently, \f$[a_i,b_i)\f$ form
         * an open interval, where \f$a_i\f$ is included but \f$b_i\f$ is not
         * included.
         *
         * @note Given the fact that the locally owned indices of each processor
         * are contiguous and the global ghost indices (i.e., d_ghostIndices) is
         * ordered, it is sufficient to just store the range of local ghost
         * indices for each ghost procId. The actual global ghost indices
         * belonging to the \f$i\f$-th ghost processor can be fetched from
         * d_ghostIndices (i.e., it is the subset of d_ghostIndices lying
         * bewteen d_ghostIndices[a_i] and d_ghostIndices[b_i].
         */
        std::vector<dftfe::uInt> d_localGhostIndicesRanges;
 
        /**
         * Number of target processors for the current processor. A
         * target processor is one which owns at least one of the locally owned
         * indices of this processor as its ghost index.
         */
        dftfe::uInt d_numTargetProcs;
 
        /**
         * Vector to store the target processor Ids. A target processor is
         * one which contains at least one of the locally owned indices of this
         * processor as its ghost index.
         */
        std::vector<dftfe::uInt> d_targetProcIds;
 
        /**
         * Vector of size number of target processors to store how many locally
         * owned indices
         * of this current processor are need ghost in each of the target
         *  processors.
         */
        std::vector<dftfe::uInt> d_numOwnedIndicesForTargetProcs;
 
        /** Vector of size \f$\sum_i\f$ d_numOwnedIndicesForTargetProcs[i]
         * to store all thelocally owned indices
         * which other processors need (i.e., which are ghost indices in other
         * processors). It is stored as a concatentation of lists where the
         * \f$i\f$-th list indices
         * \f$L_i = \{o^{(k_i)}_1,o^{(k_i)}_2,\ldots,o^{(k_i)}_{N_i}\}\f$, where
         * where \f$o\f$'s are indices target to other processors,
         * \f$k_i\f$ is the rank of the \f$i\f$-th target processor
         * (i.e., d_targetProcIds[i]) and N_i is the number of
         * indices to be sent to i-th target processor (i.e.,
         * d_numOwnedIndicesForTargetProcs[i]).
         *
         * @note We store only the indices local to this processor, i.e.,
         * the relative position of the index in the locally owned range of this
         * processor This is done to use dftfe::uInt which is dftfe::uInt
         * instead of dftfe::uInt which is long unsigned it. This helps in
         * reducing the volume of data transfered during MPI calls.
         *
         *  @note The list \f$L_i\f$ must be ordered.
         */
        SizeTypeVector d_flattenedLocalTargetIndices;
 
        /// Number of processors in the MPI Communicator.
        int d_nprocs;
 
        /// Rank of the current processor.
        int d_myRank;
 
        /**
         * Total number of unique indices across all processors
         */
        dftfe::uInt d_nGlobalIndices;
 
        /// MPI Communicator object.
        MPI_Comm d_mpiComm;
      };
 
    } // end of namespace mpi
  }   // end of namespace utils
} // end of namespace dftfe
 
#include "MPIPatternP2P.t.cc"
#endif // dftfeMPIPatternP2P_h