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refactor(stodft): replace new[]/delete[] with std::vector in info_gatherv #8149

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Merged
mohanchen merged 2 commits into from
Oct 16, 2026
Merged

refactor(stodft): replace new[]/delete[] with std::vector in info_gatherv #8149

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e596383
refactor(stodft): replace new[]/delete[] with std::vector in info_gat…
xinchenhou Oct 15, 2026
b9acd92
Merge branch 'develop' into task1-stodft-vector
mohanchen Oct 15, 2026
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6 changes: 3 additions & 3 deletions source/source_pw/module_stodft/sto_elecond.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -203,13 +203,13 @@ void Sto_EleCond<FPTYPE, Device>::cal_jmatrix(StoHamiltPW<std::complex<lowTYPE>,
#ifdef __MPI
info_gatherv* ks_fact = static_cast<info_gatherv*>(gatherinfo_ks);
info_gatherv* sto_npwx = static_cast<info_gatherv*>(gatherinfo_sto);
rightchi_all = gatherchi_op<lowTYPE, Device>()(rightchi, chi_all, npwx, sto_npwx->nrecv, sto_npwx->displs, perbands_sto);
righthchi_all = gatherchi_op<lowTYPE, Device>()(right_hchi, hchi_all, npwx, sto_npwx->nrecv, sto_npwx->displs, perbands_sto);
rightchi_all = gatherchi_op<lowTYPE, Device>()(rightchi, chi_all, npwx, sto_npwx->nrecv.data(), sto_npwx->displs.data(), perbands_sto);
righthchi_all = gatherchi_op<lowTYPE, Device>()(right_hchi, hchi_all, npwx, sto_npwx->nrecv.data(), sto_npwx->displs.data(), perbands_sto);
if (PARAM.inp.bndpar > 1 && rightfact != nullptr)
{
vec_rightf_all.resize(allbands_ks);
rightf_all = vec_rightf_all.data();
Parallel_Common::gatherv_data(rightfact, perbands_ks, rightf_all, ks_fact->nrecv, ks_fact->displs, BP_WORLD);
Parallel_Common::gatherv_data(rightfact, perbands_ks, rightf_all, ks_fact->nrecv.data(), ks_fact->displs.data(), BP_WORLD);
}
#endif

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17 changes: 7 additions & 10 deletions source/source_pw/module_stodft/sto_tool.h
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Original file line number Diff line number Diff line change
@@ -1,5 +1,8 @@
#ifndef STO_TOOL_H
#define STO_TOOL_H

#include <vector>

#include "source_cell/klist.h"
#include "source_pw/module_stodft/sto_hamilt_pw.h"
#include "source_pw/module_stodft/sto_wf.h"
Expand Down Expand Up @@ -65,10 +68,9 @@ struct parallel_distribution
struct info_gatherv
{
info_gatherv(const int& ngroup_per, const int& np, const int& num_in_group, MPI_Comm comm_world)
: nrecv(np), displs(np)
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{
nrecv = new int[np];
displs = new int[np];
MPI_Allgather(&ngroup_per, 1, MPI_INT, nrecv, 1, MPI_INT, comm_world);
MPI_Allgather(&ngroup_per, 1, MPI_INT, nrecv.data(), 1, MPI_INT, comm_world);
displs[0] = 0;
for (int i = 1; i < np; ++i)
{
Expand All @@ -80,13 +82,8 @@ struct info_gatherv
displs[i] *= num_in_group;
}
}
~info_gatherv()
{
delete[] nrecv;
delete[] displs;
}
int* nrecv = nullptr;
int* displs = nullptr;
std::vector<int> nrecv;
std::vector<int> displs;
};
#endif

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