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

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merged 2 commits into from
Oct 15, 2025
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Fix: Fix cal_bandgap for parallelism of k-points and band. #6602

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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
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63 changes: 39 additions & 24 deletions source/source_estate/elecstate_energy.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -5,86 +5,101 @@
#include "source_io/module_parameter/parameter.h"

#include <cmath>
#include <limits>

namespace elecstate
{
/// @brief calculate band gap
void ElecState::cal_bandgap()
{
if (this->ekb.nr == 0 || this->ekb.nc == 0)
{ // which means no homo and no lumo
{ // which means no vbm and no cbm
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 vbm = -std::numeric_limits<double>::infinity(); // Valence Band Maximum
double cbm = std::numeric_limits<double>::infinity(); // Conduction Band Minimum
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) > vbm)
{
homo = this->ekb(ik, ib);
vbm = 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) < cbm)
{
lumo = this->ekb(ik, ib);
cbm = this->ekb(ik, ib);
}
}
}
this->bandgap = lumo - homo;

#ifdef __MPI
Parallel_Reduce::gather_max_double_all(GlobalV::NPROC, vbm);
Parallel_Reduce::gather_min_double_all(GlobalV::NPROC, cbm);
#endif

this->bandgap = cbm - vbm;
}

/// @brief calculate spin up & down band gap
/// @todo add isk[ik] so as to discriminate different spins
void ElecState::cal_bandgap_updw()
{
if (this->ekb.nr == 0 || this->ekb.nc == 0)
{ // which means no homo and no lumo
{ // which means no vbm and no cbm
this->bandgap_up = 0.0;
this->bandgap_dw = 0.0;
return;
}
// 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 vbm_up = -std::numeric_limits<double>::infinity();
double cbm_up = std::numeric_limits<double>::infinity();
double vbm_dw = -std::numeric_limits<double>::infinity();
double cbm_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) > vbm_up)
{
homo_up = this->ekb(ik, ib);
vbm_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) < cbm_up)
{
lumo_up = this->ekb(ik, ib);
cbm_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) > vbm_dw)
{
homo_dw = this->ekb(ik, ib);
vbm_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) < cbm_dw)
{
lumo_dw = this->ekb(ik, ib);
cbm_dw = this->ekb(ik, ib);
}
}
}
}
this->bandgap_up = lumo_up - homo_up;
this->bandgap_dw = lumo_dw - homo_dw;

#ifdef __MPI
Parallel_Reduce::gather_max_double_all(GlobalV::NPROC, vbm_up);
Parallel_Reduce::gather_min_double_all(GlobalV::NPROC, cbm_up);
Parallel_Reduce::gather_max_double_all(GlobalV::NPROC, vbm_dw);
Parallel_Reduce::gather_min_double_all(GlobalV::NPROC, cbm_dw);
#endif

this->bandgap_up = cbm_up - vbm_up;
this->bandgap_dw = cbm_dw - vbm_dw;
}

/// @brief calculate deband
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