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Fix: Prevent MPI communicator growth in LCAO matrix output #7676

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Merged
mohanchen merged 1 commit into from
Jul 23, 2026
Merged

Fix: Prevent MPI communicator growth in LCAO matrix output #7676

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1 change: 0 additions & 1 deletion source/source_io/module_dhs/write_dH.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -48,7 +48,6 @@ void write_dh_perI(WriteDHParams& params,

#ifdef __MPI
Parallel_Orbitals serialV;
serialV.init(nbasis, nbasis, nbasis, pv.comm());
serialV.set_serial(nbasis, nbasis);
serialV.set_atomic_trace(params.iat2iwt, nat, nbasis);
#endif
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1 change: 0 additions & 1 deletion source/source_io/module_dm/write_dmr.cpp
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Expand Up @@ -95,7 +95,6 @@ void write_dmr(const std::vector<hamilt::HContainer<double>*> dmr,
// gather the parallel matrix to serial matrix
#ifdef __MPI
Parallel_Orbitals serialV;
serialV.init(nbasis, nbasis, nbasis, paraV.comm());
serialV.set_serial(nbasis, nbasis);
serialV.set_atomic_trace(iat2iwt, nat, nbasis);
hamilt::HContainer<double> dm_serial(&serialV);
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3 changes: 0 additions & 3 deletions source/source_io/module_hs/write_HS_R.cpp
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Expand Up @@ -316,7 +316,6 @@ void ModuleIO::write_hsr(const std::vector<hamilt::HContainer<TR>*>& hr_vec,

#ifdef __MPI
Parallel_Orbitals serialV;
serialV.init(nbasis, nbasis, nbasis, paraV.comm());
serialV.set_serial(nbasis, nbasis);
serialV.set_atomic_trace(iat2iwt, nat, nbasis);
hamilt::HContainer<TR> hr_serial(&serialV);
Expand All @@ -339,7 +338,6 @@ void ModuleIO::write_hsr(const std::vector<hamilt::HContainer<TR>*>& hr_vec,

#ifdef __MPI
Parallel_Orbitals serialV;
serialV.init(nbasis, nbasis, nbasis, paraV.comm());
serialV.set_serial(nbasis, nbasis);
serialV.set_atomic_trace(iat2iwt, nat, nbasis);
hamilt::HContainer<TR> sr_serial(&serialV);
Expand Down Expand Up @@ -410,7 +408,6 @@ void ModuleIO::write_matrix_r(const std::string& matrix_label,
// Gather parallel matrix to serial
#ifdef __MPI
Parallel_Orbitals serialV;
serialV.init(nbasis, nbasis, nbasis, paraV.comm());
serialV.set_serial(nbasis, nbasis);
serialV.set_atomic_trace(iat2iwt, nat, nbasis);

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1 change: 0 additions & 1 deletion source/source_io/module_hs/write_H_terms.cpp
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Expand Up @@ -78,7 +78,6 @@ static void gather_and_write(const std::string& prefix,
const int nbasis = hR.get_nbasis();
#ifdef __MPI
Parallel_Orbitals serialV;
serialV.init(nbasis, nbasis, nbasis, pv.comm());
serialV.set_serial(nbasis, nbasis);
serialV.set_atomic_trace(iat2iwt, nat, nbasis);
hamilt::HContainer<double> hr_serial(&serialV);
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1 change: 0 additions & 1 deletion source/source_lcao/module_deepks/LCAO_deepks_interface.cpp
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Expand Up @@ -528,7 +528,6 @@ void LCAO_Deepks_Interface<TK, TR>::out_deepks_labels(const double& etot,
const int nbasis = hR_tot->get_nbasis();
#ifdef __MPI
Parallel_Orbitals serialV;
serialV.init(nbasis, nbasis, nbasis, ParaV->comm());
serialV.set_serial(nbasis, nbasis);
serialV.set_atomic_trace(ucell.get_iat2iwt(), ucell.nat, nbasis);
hamilt::HContainer<TR> hR_serial(&serialV);
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2 changes: 0 additions & 2 deletions source/source_lcao/module_operator_lcao/overlap.cpp
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Expand Up @@ -413,11 +413,9 @@ void hamilt::Overlap<hamilt::OperatorLCAO<TK, TR>>::output_SR_async_csr(const in

#ifdef __MPI
// Gather distributed SR_async to rank 0 for serial output
const Parallel_Orbitals* paraV = SR_async->get_paraV();
const int nbasis = SR_async->get_nbasis();

Parallel_Orbitals serial_paraV;
serial_paraV.init(nbasis, nbasis, nbasis, paraV->comm());
serial_paraV.set_serial(nbasis, nbasis);
serial_paraV.set_atomic_trace(this->ucell->get_iat2iwt(), this->ucell->nat, nbasis);

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