remove read_rho and make read_cube independent of esolver_type (#5323)

deepmodeling · Oct 22, 2024 · efb83c8 · efb83c8
1 parent 8a02642
commit efb83c8
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Showing 22 changed files with 36 additions and 136 deletions.
diff --git a/source/Makefile.Objects b/source/Makefile.Objects
@@ -484,7 +484,6 @@ OBJS_IO=input_conv.o\
     output.o\
     print_info.o\
     read_cube.o\
-    read_rho.o\
     rhog_io.o\
     read_exit_file.o\
     read_wfc_pw.o\

diff --git a/source/module_elecstate/module_charge/charge_init.cpp b/source/module_elecstate/module_charge/charge_init.cpp
@@ -14,7 +14,7 @@
 #include "module_elecstate/magnetism.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h"
-#include "module_io/rho_io.h"
+#include "module_io/cube_io.h"
 #include "module_io/rhog_io.h"
 #include "module_io/read_wfc_to_rho.h"
 #ifdef USE_PAW
@@ -54,24 +54,22 @@ void Charge::init_rho(elecstate::efermi& eferm_iout,
                 std::stringstream ssc;
                 ssc << PARAM.globalv.global_readin_dir << "SPIN" << is + 1 << "_CHG.cube";
                 double& ef_tmp = eferm_iout.get_ef(is);
-                if (ModuleIO::read_rho(
+                if (ModuleIO::read_cube(
 #ifdef __MPI
-                        &(GlobalC::Pgrid),
+                    & (GlobalC::Pgrid),
 #endif
-                        GlobalV::MY_RANK,
-                        PARAM.inp.esolver_type,
-                        GlobalV::RANK_IN_STOGROUP,
-                        is,
-                        GlobalV::ofs_running,
-                        PARAM.inp.nspin,
-                        ssc.str(),
-                        this->rho[is],
-                        this->rhopw->nx,
-                        this->rhopw->ny,
-                        this->rhopw->nz,
-                        ef_tmp,
-                        &(GlobalC::ucell),
-                        this->prenspin))
+                    (PARAM.inp.esolver_type == "sdft" ? GlobalV::RANK_IN_STOGROUP : GlobalV::MY_RANK),
+                    is,
+                    GlobalV::ofs_running,
+                    PARAM.inp.nspin,
+                    ssc.str(),
+                    this->rho[is],
+                    this->rhopw->nx,
+                    this->rhopw->ny,
+                    this->rhopw->nz,
+                    ef_tmp,
+                    & (GlobalC::ucell),
+                    this->prenspin))
                 {
                     GlobalV::ofs_running << " Read in the charge density: " << ssc.str() << std::endl;
                 }
@@ -129,24 +127,22 @@ void Charge::init_rho(elecstate::efermi& eferm_iout,
                     GlobalV::ofs_running << " try to read kinetic energy density from file : " << ssc.str()
                                          << std::endl;
                     // mohan update 2012-02-10, sunliang update 2023-03-09
-                    if (ModuleIO::read_rho(
+                    if (ModuleIO::read_cube(
 #ifdef __MPI
-                            &(GlobalC::Pgrid),
+                        & (GlobalC::Pgrid),
 #endif
-                            GlobalV::MY_RANK,
-                            PARAM.inp.esolver_type,
-                            GlobalV::RANK_IN_STOGROUP,
-                            is,
-                            GlobalV::ofs_running,
-                            PARAM.inp.nspin,
-                            ssc.str(),
-                            this->kin_r[is],
-                            this->rhopw->nx,
-                            this->rhopw->ny,
-                            this->rhopw->nz,
-                            eferm_iout.ef,
-                            &(GlobalC::ucell),
-                            this->prenspin))
+                        (PARAM.inp.esolver_type == "sdft" ? GlobalV::RANK_IN_STOGROUP : GlobalV::MY_RANK),
+                        is,
+                        GlobalV::ofs_running,
+                        PARAM.inp.nspin,
+                        ssc.str(),
+                        this->kin_r[is],
+                        this->rhopw->nx,
+                        this->rhopw->ny,
+                        this->rhopw->nz,
+                        eferm_iout.ef,
+                        & (GlobalC::ucell),
+                        this->prenspin))
                     {
                         GlobalV::ofs_running << " Read in the kinetic energy density: " << ssc.str() << std::endl;
                     }

diff --git a/source/module_esolver/cal_edm_tddft.cpp b/source/module_esolver/cal_edm_tddft.cpp
@@ -2,7 +2,6 @@
 
 #include "module_io/cal_r_overlap_R.h"
 #include "module_io/dipole_io.h"
-#include "module_io/rho_io.h"
 #include "module_io/td_current_io.h"
 #include "module_io/write_HS.h"
 #include "module_io/write_HS_R.h"

diff --git a/source/module_esolver/esolver_ks_lcao_tddft.cpp b/source/module_esolver/esolver_ks_lcao_tddft.cpp
@@ -2,7 +2,6 @@
 
 #include "module_io/cal_r_overlap_R.h"
 #include "module_io/dipole_io.h"
-#include "module_io/rho_io.h"
 #include "module_io/td_current_io.h"
 #include "module_io/write_HS.h"
 #include "module_io/write_HS_R.h"

diff --git a/source/module_esolver/esolver_ks_lcaopw.cpp b/source/module_esolver/esolver_ks_lcaopw.cpp
@@ -32,7 +32,6 @@
 #include "module_io/berryphase.h"
 #include "module_io/numerical_basis.h"
 #include "module_io/numerical_descriptor.h"
-#include "module_io/rho_io.h"
 #include "module_io/to_wannier90_pw.h"
 #include "module_io/winput.h"
 #include "module_io/write_elecstat_pot.h"

diff --git a/source/module_esolver/lcao_gets.cpp b/source/module_esolver/lcao_gets.cpp
@@ -22,7 +22,6 @@
 #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h"
 #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h"
 #include "module_io/read_wfc_nao.h"
-#include "module_io/rho_io.h"
 #include "module_io/write_elecstat_pot.h"
 #include "module_io/write_wfc_nao.h"
 #ifdef __EXX

diff --git a/source/module_esolver/lcao_nscf.cpp b/source/module_esolver/lcao_nscf.cpp
@@ -29,7 +29,6 @@
 #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h"
 #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h"
 #include "module_io/read_wfc_nao.h"
-#include "module_io/rho_io.h"
 #include "module_io/write_elecstat_pot.h"
 #include "module_io/write_wfc_nao.h"
 #ifdef __EXX

diff --git a/source/module_esolver/lcao_others.cpp b/source/module_esolver/lcao_others.cpp
@@ -27,7 +27,6 @@
 #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h"
 #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h"
 #include "module_io/read_wfc_nao.h"
-#include "module_io/rho_io.h"
 #include "module_io/write_elecstat_pot.h"
 #include "module_io/write_wfc_nao.h"
 #ifdef __EXX

diff --git a/source/module_esolver/pw_fun.cpp b/source/module_esolver/pw_fun.cpp
@@ -34,7 +34,6 @@
 #include "module_io/berryphase.h"
 #include "module_io/numerical_basis.h"
 #include "module_io/numerical_descriptor.h"
-#include "module_io/rho_io.h"
 #include "module_io/to_wannier90_pw.h"
 #include "module_io/winput.h"
 #include "module_io/write_elecstat_pot.h"

diff --git a/source/module_esolver/pw_init_after_vc.cpp b/source/module_esolver/pw_init_after_vc.cpp
@@ -34,7 +34,6 @@
 #include "module_io/berryphase.h"
 #include "module_io/numerical_basis.h"
 #include "module_io/numerical_descriptor.h"
-#include "module_io/rho_io.h"
 #include "module_io/to_wannier90_pw.h"
 #include "module_io/winput.h"
 #include "module_io/write_elecstat_pot.h"

diff --git a/source/module_esolver/pw_init_globalc.cpp b/source/module_esolver/pw_init_globalc.cpp
@@ -34,7 +34,6 @@
 #include "module_io/berryphase.h"
 #include "module_io/numerical_basis.h"
 #include "module_io/numerical_descriptor.h"
-#include "module_io/rho_io.h"
 #include "module_io/to_wannier90_pw.h"
 #include "module_io/winput.h"
 #include "module_io/write_elecstat_pot.h"

diff --git a/source/module_esolver/pw_nscf.cpp b/source/module_esolver/pw_nscf.cpp
@@ -34,7 +34,6 @@
 #include "module_io/berryphase.h"
 #include "module_io/numerical_basis.h"
 #include "module_io/numerical_descriptor.h"
-#include "module_io/rho_io.h"
 #include "module_io/to_wannier90_pw.h"
 #include "module_io/winput.h"
 #include "module_io/write_elecstat_pot.h"

diff --git a/source/module_esolver/pw_others.cpp b/source/module_esolver/pw_others.cpp
@@ -34,7 +34,6 @@
 #include "module_io/berryphase.h"
 #include "module_io/numerical_basis.h"
 #include "module_io/numerical_descriptor.h"
-#include "module_io/rho_io.h"
 #include "module_io/to_wannier90_pw.h"
 #include "module_io/winput.h"
 #include "module_io/write_elecstat_pot.h"

diff --git a/source/module_esolver/set_matrix_grid.cpp b/source/module_esolver/set_matrix_grid.cpp
@@ -12,7 +12,6 @@
 #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_io/read_wfc_nao.h"
-#include "module_io/rho_io.h"
 #include "module_io/write_elecstat_pot.h"
 #include "module_io/write_wfc_nao.h"
 #include "module_parameter/parameter.h"

diff --git a/source/module_io/CMakeLists.txt b/source/module_io/CMakeLists.txt
@@ -13,7 +13,6 @@ list(APPEND objects
     output.cpp
     print_info.cpp
     read_cube.cpp
-    read_rho.cpp
     rhog_io.cpp
     read_exit_file.cpp
     read_wfc_pw.cpp

diff --git a/source/module_io/cube_io.h b/source/module_io/cube_io.h
@@ -13,8 +13,6 @@ bool read_cube(
     const Parallel_Grid*const Pgrid,
 #endif
     const int my_rank,
-    const std::string esolver_type,
-    const int rank_in_stogroup,
     const int is,
     std::ofstream& ofs_running,
     const int nspin,

diff --git a/source/module_io/read_cube.cpp b/source/module_io/read_cube.cpp
@@ -6,8 +6,6 @@ bool ModuleIO::read_cube(
     const Parallel_Grid*const Pgrid,
 #endif
     const int my_rank,
-    const std::string esolver_type,
-    const int rank_in_stogroup,
     const int is,
     std::ofstream& ofs_running,
     const int nspin,
@@ -112,12 +110,11 @@ bool ModuleIO::read_cube(
         }
     }
 
-    const bool flag_read_rank = (my_rank == 0 || (esolver_type == "sdft" && rank_in_stogroup == 0));
 #ifdef __MPI
     if(nx == nx_read && ny == ny_read && nz == nz_read)
-        ModuleIO::read_cube_core_match(ifs, Pgrid, flag_read_rank, data, nx*ny, nz);
+        ModuleIO::read_cube_core_match(ifs, Pgrid, (my_rank == 0), data, nx * ny, nz);
     else
-        ModuleIO::read_cube_core_mismatch(ifs, Pgrid, flag_read_rank, data, nx, ny, nz, nx_read, ny_read, nz_read);
+        ModuleIO::read_cube_core_mismatch(ifs, Pgrid, (my_rank == 0), data, nx, ny, nz, nx_read, ny_read, nz_read);
 #else
     ofs_running << " Read SPIN = " << is + 1 << " charge now." << std::endl;
     if(nx == nx_read && ny == ny_read && nz == nz_read)

diff --git a/source/module_io/read_rho.cpp b/source/module_io/read_rho.cpp
diff --git a/source/module_io/rho_io.h b/source/module_io/rho_io.h
diff --git a/source/module_io/test_serial/CMakeLists.txt b/source/module_io/test_serial/CMakeLists.txt
@@ -46,7 +46,7 @@ AddTest(
 AddTest(
   TARGET io_rho_io
   LIBS parameter ${math_libs} base device cell_info 
-  SOURCES rho_io_test.cpp ../read_cube.cpp ../write_cube.cpp ../read_rho.cpp ../output.cpp
+  SOURCES rho_io_test.cpp ../read_cube.cpp ../write_cube.cpp ../output.cpp
 )
 
 AddTest(

diff --git a/source/module_io/test_serial/rho_io_test.cpp b/source/module_io/test_serial/rho_io_test.cpp
@@ -1,4 +1,4 @@
-#include "module_io/rho_io.h"
+#include "module_io/cube_io.h"
 
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
@@ -59,8 +59,6 @@ class RhoIOTest : public ::testing::Test
     UnitCell* ucell;
 
     int my_rank = 0;
-    std::string esolver_type = "ksdft";
-    int rank_in_stogroup = 0;
     std::ofstream ofs_running = std::ofstream("unittest.log");
 
     void SetUp()
@@ -93,7 +91,7 @@ TEST_F(RhoIOTest, Read)
     double ef;
     UcellTestPrepare utp = UcellTestLib["Si"];
     ucell = utp.SetUcellInfo();
-    ModuleIO::read_rho(my_rank, esolver_type, rank_in_stogroup, is, ofs_running, nspin, fn, rho[is], nx, ny, nz, ef, ucell, prenspin);
+    ModuleIO::read_cube(my_rank, is, ofs_running, nspin, fn, rho[is], nx, ny, nz, ef, ucell, prenspin);
     EXPECT_DOUBLE_EQ(ef, 0.461002);
     EXPECT_DOUBLE_EQ(rho[0][0], 1.27020863940e-03);
     EXPECT_DOUBLE_EQ(rho[0][46655], 1.33581335706e-02);

diff --git a/source/module_lr/esolver_lrtd_lcao.cpp b/source/module_lr/esolver_lrtd_lcao.cpp
@@ -8,7 +8,7 @@
 #include <memory>
 #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h"
 #include "module_io/read_wfc_nao.h"
-#include "module_io/rho_io.h"
+#include "module_io/cube_io.h"
 #include "module_io/print_info.h"
 #include "module_cell/module_neighbor/sltk_atom_arrange.h"
 #include "module_lr/utils/lr_util_print.h"
@@ -596,13 +596,11 @@ void LR::ESolver_LR<T, TR>::read_ks_chg(Charge& chg_gs)
         ssc << PARAM.globalv.global_readin_dir << "SPIN" << is + 1 << "_CHG.cube";
         GlobalV::ofs_running << ssc.str() << std::endl;
         double ef;
-        if (ModuleIO::read_rho(
+        if (ModuleIO::read_cube(
 #ifdef __MPI
             & (GlobalC::Pgrid),
 #endif
             GlobalV::MY_RANK,
-            PARAM.inp.esolver_type,
-            GlobalV::RANK_IN_STOGROUP,
             is,
             GlobalV::ofs_running,
             this->nspin,