Skip to content

Fix: Fix cal_bandgap for parallelism of k-points and band. #6602

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

Merged
merged 2 commits into from
Oct 15, 2025
+39 −24
Merged

Fix: Fix cal_bandgap for parallelism of k-points and band. #6602

Changes from 1 commit
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
cdd250b
Fix: Fix cal_bandgap for parallelism of k-points and band.
sunliang98 Oct 14, 2025
cd2f9e6
Fix: Update cal_bandgap to use VBM and CBM terminology for clarity
sunliang98 Oct 15, 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
41 changes: 28 additions & 13 deletions source/source_estate/elecstate_energy.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -5,6 +5,7 @@
#include "source_io/module_parameter/parameter.h"

#include <cmath>
#include <limits>

namespace elecstate
{
Expand All @@ -16,25 +17,31 @@ void ElecState::cal_bandgap()
this->bandgap = 0.0;
return;
}
// int nbands = PARAM.inp.nbands;

int nbands = this->ekb.nc;
int nks = this->klist->get_nks();
double homo = this->ekb(0, 0);
double lumo = this->ekb(0, nbands - 1);
double homo = -std::numeric_limits<double>::infinity();
double lumo = std::numeric_limits<double>::infinity();
for (int ib = 0; ib < nbands; ib++)
{
for (int ik = 0; ik < nks; ik++)
{
if (!(this->ekb(ik, ib) - this->eferm.ef > 1e-5) && homo < this->ekb(ik, ib))
if (this->ekb(ik, ib) <= this->eferm.ef && this->ekb(ik, ib) > homo)
{
homo = this->ekb(ik, ib);
}
if (this->ekb(ik, ib) - this->eferm.ef > 1e-5 && lumo > this->ekb(ik, ib))
if (this->ekb(ik, ib) >= this->eferm.ef && this->ekb(ik, ib) < lumo)
{
lumo = this->ekb(ik, ib);
}
}
}

#ifdef __MPI
Parallel_Reduce::gather_max_double_all(GlobalV::NPROC, homo);
Parallel_Reduce::gather_min_double_all(GlobalV::NPROC, lumo);
#endif

this->bandgap = lumo - homo;
}

Expand All @@ -51,38 +58,46 @@ void ElecState::cal_bandgap_updw()
// int nbands = PARAM.inp.nbands;
int nbands = this->ekb.nc;
int nks = this->klist->get_nks();
double homo_up = this->ekb(0, 0);
double lumo_up = this->ekb(0, nbands - 1);
double homo_dw = this->ekb(0, 0);
double lumo_dw = this->ekb(0, nbands - 1);
double homo_up = -std::numeric_limits<double>::infinity();
double lumo_up = std::numeric_limits<double>::infinity();
double homo_dw = -std::numeric_limits<double>::infinity();
double lumo_dw = std::numeric_limits<double>::infinity();
for (int ib = 0; ib < nbands; ib++)
{
for (int ik = 0; ik < nks; ik++)
{
if (this->klist->isk[ik] == 0)
{
if (!(this->ekb(ik, ib) - this->eferm.ef_up > 1e-5) && homo_up < this->ekb(ik, ib))
if (this->ekb(ik, ib) <= this->eferm.ef_up && this->ekb(ik, ib) > homo_up)
{
homo_up = this->ekb(ik, ib);
}
if (this->ekb(ik, ib) - this->eferm.ef_up > 1e-5 && lumo_up > this->ekb(ik, ib))
if (this->ekb(ik, ib) >= this->eferm.ef_up && this->ekb(ik, ib) < lumo_up)
{
lumo_up = this->ekb(ik, ib);
}
}
if (this->klist->isk[ik] == 1)
{
if (!(this->ekb(ik, ib) - this->eferm.ef_dw > 1e-5) && homo_dw < this->ekb(ik, ib))
if (this->ekb(ik, ib) <= this->eferm.ef_dw && this->ekb(ik, ib) > homo_dw)
{
homo_dw = this->ekb(ik, ib);
}
if (this->ekb(ik, ib) - this->eferm.ef_dw > 1e-5 && lumo_dw > this->ekb(ik, ib))
if (this->ekb(ik, ib) >= this->eferm.ef_dw && this->ekb(ik, ib) < lumo_dw)
{
lumo_dw = this->ekb(ik, ib);
}
}
}
}

#ifdef __MPI
Parallel_Reduce::gather_max_double_all(GlobalV::NPROC, homo_up);
Parallel_Reduce::gather_min_double_all(GlobalV::NPROC, lumo_up);
Parallel_Reduce::gather_max_double_all(GlobalV::NPROC, homo_dw);
Parallel_Reduce::gather_min_double_all(GlobalV::NPROC, lumo_dw);
#endif

this->bandgap_up = lumo_up - homo_up;
this->bandgap_dw = lumo_dw - homo_dw;
}
Expand Down
Loading