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Refactor: remove read_rho and make read_cube independent of esolver_type #5323

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Merged
merged 1 commit into from
Oct 22, 2024
Merged

Refactor: remove read_rho and make read_cube independent of esolver_type #5323

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1 change: 0 additions & 1 deletion source/Makefile.Objects
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Expand Up @@ -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\
Expand Down
62 changes: 29 additions & 33 deletions source/module_elecstate/module_charge/charge_init.cpp
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Expand Up @@ -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
Expand Down Expand Up @@ -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;
}
Expand Down Expand Up @@ -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;
}
Expand Down
1 change: 0 additions & 1 deletion source/module_esolver/cal_edm_tddft.cpp
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Expand Up @@ -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"
Expand Down
1 change: 0 additions & 1 deletion source/module_esolver/esolver_ks_lcao_tddft.cpp
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Expand Up @@ -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"
Expand Down
1 change: 0 additions & 1 deletion source/module_esolver/esolver_ks_lcaopw.cpp
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Expand Up @@ -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"
Expand Down
1 change: 0 additions & 1 deletion source/module_esolver/lcao_gets.cpp
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Expand Up @@ -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
Expand Down
1 change: 0 additions & 1 deletion source/module_esolver/lcao_nscf.cpp
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Expand Up @@ -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
Expand Down
1 change: 0 additions & 1 deletion source/module_esolver/lcao_others.cpp
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Expand Up @@ -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
Expand Down
1 change: 0 additions & 1 deletion source/module_esolver/pw_fun.cpp
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Expand Up @@ -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"
Expand Down
1 change: 0 additions & 1 deletion source/module_esolver/pw_init_after_vc.cpp
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Expand Up @@ -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"
Expand Down
1 change: 0 additions & 1 deletion source/module_esolver/pw_init_globalc.cpp
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Expand Up @@ -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"
Expand Down
1 change: 0 additions & 1 deletion source/module_esolver/pw_nscf.cpp
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Expand Up @@ -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"
Expand Down
1 change: 0 additions & 1 deletion source/module_esolver/pw_others.cpp
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Expand Up @@ -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"
Expand Down
1 change: 0 additions & 1 deletion source/module_esolver/set_matrix_grid.cpp
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Expand Up @@ -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"
Expand Down
1 change: 0 additions & 1 deletion source/module_io/CMakeLists.txt
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Expand Up @@ -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
Expand Down
2 changes: 0 additions & 2 deletions source/module_io/cube_io.h
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Expand Up @@ -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,
Expand Down
7 changes: 2 additions & 5 deletions source/module_io/read_cube.cpp
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Expand Up @@ -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,
Expand Down Expand Up @@ -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)
Expand Down
42 changes: 0 additions & 42 deletions source/module_io/read_rho.cpp
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This file was deleted.

31 changes: 0 additions & 31 deletions source/module_io/rho_io.h
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This file was deleted.

2 changes: 1 addition & 1 deletion source/module_io/test_serial/CMakeLists.txt
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Expand Up @@ -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(
Expand Down
6 changes: 2 additions & 4 deletions source/module_io/test_serial/rho_io_test.cpp
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@@ -1,4 +1,4 @@
#include "module_io/rho_io.h"
#include "module_io/cube_io.h"

#include "gmock/gmock.h"
#include "gtest/gtest.h"
Expand Down Expand Up @@ -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()
Expand Down Expand Up @@ -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);
Expand Down
6 changes: 2 additions & 4 deletions source/module_lr/esolver_lrtd_lcao.cpp
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Expand Up @@ -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"
Expand Down Expand Up @@ -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,
Expand Down
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