abacus-develop/source/source_hsolver/parallel_k2d.cpp at develop · maki49/abacus-develop · GitHub

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#include "parallel_k2d.h"

#include "source_base/parallel_global.h"

#include "source_base/module_external/scalapack_connector.h"

#include "source_base/timer.h"

#include "source_base/memory_recorder.h"

template <typename TK>

void Parallel_K2D<TK>::set_para_env(int nks,

const int& nw,

const int& nb2d,

const int& nproc,

const int& my_rank,

const int& nspin) {

const int kpar = this->get_kpar();

Parallel_Global::divide_mpi_groups(nproc,

kpar,

my_rank,

this->NPROC_IN_POOL,

this->MY_POOL,

this->RANK_IN_POOL);

#ifdef __MPI

MPI_Comm_split(MPI_COMM_WORLD,

this->MY_POOL,

this->RANK_IN_POOL,

&this->POOL_WORLD_K2D);

#endif

this->Pkpoints = new Parallel_Kpoints;

this->P2D_global = new Parallel_2D;

this->P2D_pool = new Parallel_2D;

this->Pkpoints

->kinfo(nks, kpar, this->MY_POOL, this->RANK_IN_POOL, nproc, nspin);

this->P2D_global->init(nw, nw, nb2d, MPI_COMM_WORLD);

this->P2D_pool->init(nw, nw, nb2d, this->POOL_WORLD_K2D);

}

template <typename TK>

void Parallel_K2D<TK>::distribute_hsk(hamilt::Hamilt<TK>* pHamilt,

const std::vector<int>& ik_kpar,

const int& nw) {

#ifdef __MPI

ModuleBase::timer::start("Parallel_K2D", "distribute_hsk");

for (int ipool = 0; ipool < ik_kpar.size(); ++ipool)

{

pHamilt->updateHk(ik_kpar[ipool]);

hamilt::MatrixBlock<TK> HK_global, SK_global;

pHamilt->matrix(HK_global, SK_global);

if (this->MY_POOL == this->Pkpoints->whichpool[ik_kpar[ipool]]) {

this->hk_pool.resize(this->P2D_pool->get_local_size(), 0.0);

this->sk_pool.resize(this->P2D_pool->get_local_size(), 0.0);

}

int desc_pool[9];

std::copy(this->P2D_pool->desc, this->P2D_pool->desc + 9, desc_pool);

if (this->MY_POOL != this->Pkpoints->whichpool[ik_kpar[ipool]]) {

desc_pool[1] = -1;

}

Cpxgemr2d(nw,

nw,

HK_global.p,

this->P2D_global->desc,

hk_pool.data(),

desc_pool,

this->P2D_global->blacs_ctxt);

Cpxgemr2d(nw,

nw,

SK_global.p,

this->P2D_global->desc,

sk_pool.data(),

desc_pool,

this->P2D_global->blacs_ctxt);

}

ModuleBase::Memory::record("Parallel_K2D::hsk_pool", this->P2D_pool->get_local_size() * 2 * sizeof(TK));

ModuleBase::timer::end("Parallel_K2D", "distribute_hsk");

MPI_Barrier(MPI_COMM_WORLD);

#endif

}

template <typename TK>

void Parallel_K2D<TK>::unset_para_env() {

if (this->Pkpoints != nullptr) {

delete this->Pkpoints;

this->Pkpoints = nullptr;

}

if (this->P2D_global != nullptr) {

delete this->P2D_global;

this->P2D_global = nullptr;

}

if (this->P2D_pool != nullptr) {

delete this->P2D_pool;

this->P2D_pool = nullptr;

}

MPI_Comm_free(&this->POOL_WORLD_K2D);

}

template <typename TK>

void Parallel_K2D<TK>::set_kpar(int kpar) {

if (kpar < 1) {

ModuleBase::WARNING_QUIT("Parallel_K2D::set_kpar",

"kpar must be greater than 0.");

}

this->kpar_ = kpar;

}

template class Parallel_K2D<double>;

template class Parallel_K2D<std::complex<double>>;

abacus-develop/source/source_hsolver/parallel_k2d.cpp at develop · maki49/abacus-develop · GitHub

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