Skip to content

Print eigenvalues for all k-points in running log when kpar > 1 #6364

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Closed
wants to merge 4 commits into from
Closed

Print eigenvalues for all k-points in running log when kpar > 1 #6364

Changes from all commits
Commits
Show all changes
4 commits
Select commit Hold shift + click to select a range
9356bbc
Print eigenvalues for all k-points in running log when kpar > 1
lanshuyue Jul 8, 2025
1f613a9
Merge branch 'develop' into develop
lanshuyue Jul 8, 2025
3fbf986
Improve md calculation stress output in running log
lanshuyue Jul 8, 2025
0c20f5a
Revert "Improve md calculation stress output in running log"
lanshuyue Jul 8, 2025
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
82 changes: 82 additions & 0 deletions source/source_io/write_eig_occ.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -67,12 +67,94 @@ void ModuleIO::write_eig_iter(const ModuleBase::matrix &ekb,const ModuleBase::ma
GlobalV::ofs_running << std::endl;
}
}


// =============================================================
// MPI communication:
// RANK 0 collect and print out #EIGENVALUES# AND #OCCUPATIONS# for all k-points
// =============================================================
#ifdef __MPI
MPI_Barrier(MPI_COMM_WORLD);

if (kpar > 1 && ip > 0 && PARAM.inp.out_alllog == 0)
{

if (GlobalV::MY_RANK == 0 )
{

// for the current spin channel [is] and pool [ip]
// MPI_Recv the size of matrix, ik2iktot, ekb and wg from RANK_IN_POOL=0
MPI_Status status;
int recv_nks_np, recv_nbands;
MPI_Recv(&recv_nks_np, 1, MPI_INT, MPI_ANY_SOURCE, 0, MPI_COMM_WORLD, &status);
int source_rank = status.MPI_SOURCE;
MPI_Recv(&recv_nbands, 1, MPI_INT, source_rank, 1, MPI_COMM_WORLD, MPI_STATUS_IGNORE);
int* recv_ik2iktot = new int[recv_nks_np];
MPI_Recv(recv_ik2iktot, recv_nks_np, MPI_INT, source_rank, 2, MPI_COMM_WORLD, MPI_STATUS_IGNORE);
ModuleBase::matrix recv_ekb(recv_nks_np, recv_nbands);
MPI_Recv(recv_ekb.c, recv_nks_np * recv_nbands, MPI_DOUBLE, source_rank, 3, MPI_COMM_WORLD, MPI_STATUS_IGNORE);
ModuleBase::matrix recv_wg(recv_nks_np, recv_nbands);
MPI_Recv(recv_wg.c, recv_nks_np * recv_nbands, MPI_DOUBLE, source_rank, 4, MPI_COMM_WORLD, MPI_STATUS_IGNORE);

// print EIGENVALUES and OCCUPATIONS of received k-points
for (int ik = 0; ik < recv_nks_np; ++ik)
{
GlobalV::ofs_running << " spin=" << is+1 << " k-point="
<< recv_ik2iktot[ik] + 1 - is * nkstot_np << std::endl;

GlobalV::ofs_running << std::setw(8) << "Index"
<< std::setw(18) << "Eigenvalues(eV)"
<< std::setw(18) << "Occupations" << std::endl;

for (int ib = 0; ib < recv_nbands; ib++)
{
GlobalV::ofs_running << std::setw(8) << ib + 1
<< std::setw(18) << recv_ekb(ik, ib) * ModuleBase::Ry_to_eV
<< std::setw(18) << recv_wg(ik, ib) << std::endl;
}
GlobalV::ofs_running << std::endl;
}

delete[] recv_ik2iktot;
}
else if (GlobalV::MY_POOL == ip && GlobalV::RANK_IN_POOL == 0 && GlobalV::MY_BNDGROUP == 0)
{
// for the current spin channel [is] and pool [ip]
// MPI_Send the size of matrix, ik2iktot, ekb and wg to RANK=0
const int send_nks_np = nks_np;
const int send_nbands = ekb.nc;
const int is_offset = is * nks_np;
int* send_ik2iktot = new int[send_nks_np];
for (int ik = 0; ik < send_nks_np; ++ik)
{
send_ik2iktot[ik] = kv.ik2iktot[is_offset + ik];
}
MPI_Send(&send_nks_np, 1, MPI_INT, 0, 0, MPI_COMM_WORLD);
MPI_Send(&send_nbands, 1, MPI_INT, 0, 1, MPI_COMM_WORLD);
MPI_Send(send_ik2iktot, send_nks_np, MPI_INT, 0, 2, MPI_COMM_WORLD);
MPI_Send(ekb.c + is_offset * send_nbands,
send_nks_np * send_nbands,
MPI_DOUBLE, 0, 3, MPI_COMM_WORLD);
MPI_Send(wg.c + is_offset * send_nbands,
send_nks_np * send_nbands,
MPI_DOUBLE, 0, 4, MPI_COMM_WORLD);

delete[] send_ik2iktot;
}

MPI_Barrier(MPI_COMM_WORLD);
}
// =============================================================
// End of MPI Communication
// =============================================================
#endif
}
#ifdef __MPI
MPI_Barrier(MPI_COMM_WORLD);
#endif
}


ModuleBase::timer::tick("ModuleIO", "write_eig_iter");
}

Expand Down
Loading