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Fix a output bug when using MPI in DeePKS. #6626

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Merged
merged 1 commit into from
Oct 21, 2025
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Fix a output bug when using MPI in DeePKS. #6626

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24 changes: 21 additions & 3 deletions source/source_lcao/module_deepks/LCAO_deepks_interface.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -4,6 +4,7 @@
#include "LCAO_deepks_io.h" // mohan add 2024-07-22
#include "source_estate/cal_dm.h"
#include "source_lcao/module_hcontainer/hcontainer.h"
#include "source_lcao/module_hcontainer/hcontainer_funcs.h"
#include "source_lcao/module_hcontainer/output_hcontainer.h"
#include "source_io/module_parameter/parameter.h"
#include "source_base/global_variable.h"
Expand Down Expand Up @@ -444,12 +445,23 @@ void LCAO_Deepks_Interface<TK, TR>::out_deepks_labels(const double& etot,
+ (PARAM.inp.deepks_out_labels == 1 ? "deepks_hrtot.csr" : "deepks_hamiltonian_r.csr");
hamilt::HContainer<TR>* hR_tot = (p_ham->getHR());

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);
hamilt::gatherParallels(*hR_tot, &hR_serial, 0);
#else
hamilt::HContainer<TR> hR_serial(*hR_tot);
#endif
if (rank == 0)
{
std::ofstream ofs_hr(file_hrtot, std::ios::out);
ofs_hr << "Matrix Dimension of H(R): " << hR_tot->get_nbasis() << std::endl;
ofs_hr << "Matrix Dimension of H(R): " << nbasis << std::endl;
ofs_hr << "Matrix number of H(R): " << hR_tot->size_R_loop() << std::endl;
hamilt::Output_HContainer<TR> out_hr(hR_tot, ofs_hr, sparse_threshold, precision);
hamilt::Output_HContainer<TR> out_hr(&hR_serial, ofs_hr, sparse_threshold, precision);
out_hr.write(true); // write all the matrices, including empty ones
ofs_hr.close();
}
Expand All @@ -461,12 +473,18 @@ void LCAO_Deepks_Interface<TK, TR>::out_deepks_labels(const double& etot,
const std::string file_vdeltar = PARAM.globalv.global_out_dir + "deepks_hrdelta.csr";
hamilt::HContainer<TR>* h_deltaR = p_ham->get_V_delta_R();

#ifdef __MPI
hamilt::HContainer<TR> h_deltaR_serial(&serialV);
hamilt::gatherParallels(*h_deltaR, &h_deltaR_serial, 0);
#else
hamilt::HContainer<TR> h_deltaR_serial(*h_deltaR);
#endif
if (rank == 0)
{
std::ofstream ofs_hr(file_vdeltar, std::ios::out);
ofs_hr << "Matrix Dimension of H_delta(R): " << h_deltaR->get_nbasis() << std::endl;
ofs_hr << "Matrix number of H_delta(R): " << h_deltaR->size_R_loop() << std::endl;
hamilt::Output_HContainer<TR> out_hr(h_deltaR, ofs_hr, sparse_threshold, precision);
hamilt::Output_HContainer<TR> out_hr(&h_deltaR_serial, ofs_hr, sparse_threshold, precision);
out_hr.write(true); // write all the matrices, including empty ones
ofs_hr.close();
}
Expand Down
8 changes: 4 additions & 4 deletions tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/deepks_hrdelta.csr.ref
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Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
Matrix Dimension of H_delta(R): 23
Matrix number of H_delta(R): 1
0 0 0 144
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0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22
0 23 46 69 92 115 138 161 184 207 230 253 276 299 322 345 368 391 414 437 460 483 506 529
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