resolve the wrong dependency between klist and berryphase (#7622)

Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>

Author: mohanchen

source/source_cell/klist.cpp

@@ -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()
@@ -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");
 
@@ -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

source/source_cell/klist.h

@@ -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
      *
@@ -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
     {

source/source_cell/test/klist_test.cpp

@@ -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()
 {

source/source_cell/test/klist_test_para.cpp

@@ -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()
 {
@@ -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());
@@ -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);

source/source_esolver/esolver_fp.cpp

@@ -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

source/source_esolver/esolver_gets.cpp

@@ -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);

source/source_io/test/for_testing_klist.h

@@ -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(){}

source/source_lcao/module_deepks/test/deepks_test_prep.cpp

@@ -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>;

source/source_lcao/module_lr/esolver_lrtd_lcao.cpp

@@ -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);