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resolve the wrong dependency between klist and berryphase #7622

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Merged
mohanchen merged 1 commit into from
Jul 12, 2026
Merged

resolve the wrong dependency between klist and berryphase #7622

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9 changes: 4 additions & 5 deletions source/source_cell/klist.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -6,7 +6,6 @@
#include "source_base/parallel_global.h"
#include "source_base/parallel_reduce.h"
#include "source_cell/module_symmetry/symmetry.h"
#include "source_io/module_unk/berryphase.h"
#include "source_io/module_parameter/parameter.h"

void K_Vectors::cal_ik_global()
Expand Down Expand Up @@ -44,7 +43,8 @@ void K_Vectors::set(const UnitCell& ucell,
const int& nspin_in,
const ModuleBase::Matrix3& reciprocal_vec,
const ModuleBase::Matrix3& latvec,
std::ofstream& ofs)
std::ofstream& ofs,
const bool use_ibz)
{
ModuleBase::TITLE("K_Vectors", "set");

Expand Down Expand Up @@ -99,9 +99,8 @@ void K_Vectors::set(const UnitCell& ucell,


// (2)
// only berry phase need all kpoints including time-reversal symmetry!
// if symm_flag is not set, only time-reversal symmetry would be considered.
if (!berryphase::berry_phase_flag && ModuleSymmetry::Symmetry::symm_flag != -1)
// reduce kpoints to IBZ according to symmetry operations
if (use_ibz)
{
bool match = true;
// calculate kpoints in IBZ and reduce kpoints according to symmetry
Expand Down
4 changes: 3 additions & 1 deletion source/source_cell/klist.h
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Expand Up @@ -49,6 +49,7 @@ class K_Vectors
* @param nspin_in The number of spins.
* @param reciprocal_vec The reciprocal vector of the system.
* @param latvec The lattice vector of the system.
* @param use_ibz Whether to reduce k-points to the irreducible Brillouin zone.
*
* @return void
*
Expand All @@ -63,7 +64,8 @@ class K_Vectors
const int& nspin,
const ModuleBase::Matrix3& reciprocal_vec,
const ModuleBase::Matrix3& latvec,
std::ofstream& ofs);
std::ofstream& ofs,
const bool use_ibz);

int get_nks() const
{
Expand Down
2 changes: 0 additions & 2 deletions source/source_cell/test/klist_test.cpp
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Expand Up @@ -15,13 +15,11 @@
#include "source_pw/module_pwdft/vl_pw.h"
#include "source_pw/module_pwdft/vnl_pw.h"
#include "source_pw/module_pwdft/parallel_grid.h"
#include "source_io/module_unk/berryphase.h"
#include "source_io/module_parameter/parameter.h"
#undef private
#include "source_base/mathzone.h"
#include "source_base/parallel_global.h"
#include "source_cell/parallel_kpoints.h"
bool berryphase::berry_phase_flag = false;

pseudo::pseudo()
{
Expand Down
8 changes: 4 additions & 4 deletions source/source_cell/test/klist_test_para.cpp
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Expand Up @@ -23,9 +23,7 @@
#include "source_pw/module_pwdft/vl_pw.h"
#include "source_pw/module_pwdft/vnl_pw.h"
#include "source_pw/module_pwdft/parallel_grid.h"
#include "source_io/module_unk/berryphase.h"
#undef private
bool berryphase::berry_phase_flag = false;

pseudo::pseudo()
{
Expand Down Expand Up @@ -236,7 +234,8 @@ TEST_F(KlistParaTest, Set)
GlobalV::RANK_IN_POOL,
GlobalV::MY_POOL);
ModuleSymmetry::Symmetry::symm_flag = 1;
kv->set(ucell,symm, k_file, kv->nspin, ucell.G, ucell.latvec, GlobalV::ofs_running);
const bool use_ibz = true;
kv->set(ucell, symm, k_file, kv->nspin, ucell.G, ucell.latvec, GlobalV::ofs_running, use_ibz);
EXPECT_EQ(kv->get_nkstot(), 35);
EXPECT_EQ(kv->get_nkstot_full(), 512);
EXPECT_GT(kv->get_nkstot_full(), kv->get_nkstot());
Expand Down Expand Up @@ -353,7 +352,8 @@ TEST_F(KlistParaTest, SetAfterVC)
GlobalV::RANK_IN_POOL,
GlobalV::MY_POOL);
ModuleSymmetry::Symmetry::symm_flag = 1;
kv->set(ucell,symm, k_file, kv->nspin, ucell.G, ucell.latvec, GlobalV::ofs_running);
const bool use_ibz = true;
kv->set(ucell, symm, k_file, kv->nspin, ucell.G, ucell.latvec, GlobalV::ofs_running, use_ibz);
EXPECT_EQ(kv->get_nkstot(), 35);
EXPECT_TRUE(kv->kc_done);
EXPECT_TRUE(kv->kd_done);
Expand Down
3 changes: 2 additions & 1 deletion source/source_esolver/esolver_fp.cpp
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Expand Up @@ -65,7 +65,8 @@ void ESolver_FP::before_all_runners(UnitCell& ucell, const Input_para& inp)
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SETUP UNITCELL");

//! 7) setup k points in the Brillouin zone according to symmetry.
this->kv.set(ucell,ucell.symm, inp.kpoint_file, inp.nspin, ucell.G, ucell.latvec, GlobalV::ofs_running);
const bool use_ibz = !inp.berry_phase && ModuleSymmetry::Symmetry::symm_flag != -1;
this->kv.set(ucell, ucell.symm, inp.kpoint_file, inp.nspin, ucell.G, ucell.latvec, GlobalV::ofs_running, use_ibz);
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS");

//! 8) print information
Expand Down
3 changes: 2 additions & 1 deletion source/source_esolver/esolver_gets.cpp
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Expand Up @@ -40,7 +40,8 @@ void ESolver_GetS::before_all_runners(UnitCell& ucell, const Input_para& inp)
}

// 1.3) Setup k-points according to symmetry.
this->kv.set(ucell, ucell.symm, inp.kpoint_file, inp.nspin, ucell.G, ucell.latvec, GlobalV::ofs_running);
const bool use_ibz = !inp.berry_phase && ModuleSymmetry::Symmetry::symm_flag != -1;
this->kv.set(ucell, ucell.symm, inp.kpoint_file, inp.nspin, ucell.G, ucell.latvec, GlobalV::ofs_running, use_ibz);
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS");

ModuleIO::print_parameters(ucell, this->kv, inp);
Expand Down
3 changes: 0 additions & 3 deletions source/source_io/test/for_testing_klist.h
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Expand Up @@ -14,9 +14,6 @@
#include "source_pw/module_pwdft/vl_pw.h"
#include "source_pw/module_pwdft/vnl_pw.h"
#include "source_pw/module_pwdft/parallel_grid.h"
#include "source_io/module_unk/berryphase.h"

bool berryphase::berry_phase_flag=0;

pseudo::pseudo(){}
pseudo::~pseudo(){}
Expand Down
4 changes: 3 additions & 1 deletion source/source_lcao/module_deepks/test/deepks_test_prep.cpp
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Expand Up @@ -258,13 +258,15 @@ template <typename T>
void test_deepks<T>::setup_kpt()
{
ModuleSymmetry::Symmetry::symm_flag = -1;
const bool use_ibz = false;
this->kv.set(ucell,
ucell.symm,
PARAM.inp.kpoint_file,
this->nspin,
ucell.G,
ucell.latvec,
GlobalV::ofs_running);
GlobalV::ofs_running,
use_ibz);
}

template class test_deepks<double>;
Expand Down
3 changes: 2 additions & 1 deletion source/source_lcao/module_lr/esolver_lrtd_lcao.cpp
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Expand Up @@ -303,7 +303,8 @@ LR::ESolver_LR<T, TR>::ESolver_LR(const Input_para& inp, UnitCell& ucell) : inpu
ucell.symm.analy_sys(ucell.lat, ucell.st, ucell.atoms, GlobalV::ofs_running);
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SYMMETRY");
}
this->kv.set(ucell,ucell.symm, PARAM.inp.kpoint_file, PARAM.inp.nspin, ucell.G, ucell.latvec, GlobalV::ofs_running);
const bool use_ibz = false;
this->kv.set(ucell, ucell.symm, PARAM.inp.kpoint_file, PARAM.inp.nspin, ucell.G, ucell.latvec, GlobalV::ofs_running, use_ibz);
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS");
ModuleIO::print_parameters(ucell, this->kv, inp);

Expand Down
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