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Merged
merged 4 commits into from
Dec 19, 2024
Merged

Refactor: remove GlobalC::Pgrid #5740

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44534ca
Refactor: remove GlobalC::Pgrid
Qianruipku Dec 18, 2024
0b44763
Merge branch 'develop' of https://github.com/deepmodeling/abacus-deve…
Qianruipku Dec 18, 2024
d74a627
fix compile without mpi
Qianruipku Dec 18, 2024
2ca2c0c
merge
Qianruipku Dec 18, 2024
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3 changes: 2 additions & 1 deletion source/module_elecstate/elecstate.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -208,6 +208,7 @@ void ElecState::calEBand()

void ElecState::init_scf(const int istep,
const UnitCell& ucell,
const Parallel_Grid& pgrid,
const ModuleBase::ComplexMatrix& strucfac,
const bool* numeric,
ModuleSymmetry::Symmetry& symm,
Expand All @@ -227,7 +228,7 @@ void ElecState::init_scf(const int istep,
// choose charge density from ionic step 0.
if (istep == 0)
{
this->charge->init_rho(this->eferm,ucell, strucfac, symm, (const void*)this->klist, wfcpw);
this->charge->init_rho(this->eferm,ucell, pgrid, strucfac, symm, (const void*)this->klist, wfcpw);
this->charge->check_rho(); // check the rho
}

Expand Down
1 change: 1 addition & 0 deletions source/module_elecstate/elecstate.h
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Expand Up @@ -111,6 +111,7 @@ class ElecState
*/
void init_scf(const int istep,
const UnitCell& ucell,
const Parallel_Grid& pgrid,
const ModuleBase::ComplexMatrix& strucfac,
const bool* numeric,
ModuleSymmetry::Symmetry& symm,
Expand Down
5 changes: 4 additions & 1 deletion source/module_elecstate/module_charge/charge.h
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Expand Up @@ -6,8 +6,9 @@
#include "module_base/global_variable.h"
#include "module_base/parallel_global.h"
#include "module_basis/module_pw/pw_basis.h"
#include "module_elecstate/fp_energy.h"
#include "module_cell/module_symmetry/symmetry.h"
#include "module_elecstate/fp_energy.h"
#include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h"

//a forward declaration of UnitCell
class UnitCell;
Expand Down Expand Up @@ -43,6 +44,7 @@ class Charge
double **kin_r = nullptr; // kinetic energy density in real space, for meta-GGA
double **kin_r_save = nullptr; // kinetic energy density in real space, for meta-GGA
// wenfei 2021-07-28
const Parallel_Grid* pgrid = nullptr;
private:
//temporary
double *_space_rho = nullptr, *_space_rho_save = nullptr;
Expand Down Expand Up @@ -73,6 +75,7 @@ class Charge
*/
void init_rho(elecstate::efermi& eferm_iout,
const UnitCell& ucell,
const Parallel_Grid& pgrid,
const ModuleBase::ComplexMatrix& strucFac,
ModuleSymmetry::Symmetry& symm,
const void* klist = nullptr,
Expand Down
6 changes: 2 additions & 4 deletions source/module_elecstate/module_charge/charge_extra.cpp
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Expand Up @@ -75,9 +75,7 @@ void Charge_Extra::Init_CE(const int& nspin, const int& natom, const int& nrxx,
}

void Charge_Extra::extrapolate_charge(
#ifdef __MPI
Parallel_Grid* Pgrid,
#endif
UnitCell& ucell,
Charge* chr,
Structure_Factor* sf,
Expand Down Expand Up @@ -109,7 +107,7 @@ void Charge_Extra::extrapolate_charge(
rho_extr = std::min(istep, pot_order);
if(rho_extr == 0)
{
sf->setup_structure_factor(&ucell, chr->rhopw);
sf->setup_structure_factor(&ucell, *Pgrid, chr->rhopw);
ofs_running << " charge density from previous step !" << std::endl;
return;
}
Expand Down Expand Up @@ -171,7 +169,7 @@ void Charge_Extra::extrapolate_charge(
}
}

sf->setup_structure_factor(&ucell, chr->rhopw);
sf->setup_structure_factor(&ucell, *Pgrid, chr->rhopw);
double** rho_atom = new double*[this->nspin];
for (int is = 0; is < this->nspin; is++)
{
Expand Down
2 changes: 0 additions & 2 deletions source/module_elecstate/module_charge/charge_extra.h
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Expand Up @@ -63,9 +63,7 @@ class Charge_Extra
* @param ofs_warning the output stream
*/
void extrapolate_charge(
#ifdef __MPI
Parallel_Grid* Pgrid,
#endif
UnitCell& ucell,
Charge* chr,
Structure_Factor* sf,
Expand Down
10 changes: 6 additions & 4 deletions source/module_elecstate/module_charge/charge_init.cpp
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Expand Up @@ -23,6 +23,7 @@

void Charge::init_rho(elecstate::efermi& eferm_iout,
const UnitCell& ucell,
const Parallel_Grid& pgrid,
const ModuleBase::ComplexMatrix& strucFac,
ModuleSymmetry::Symmetry& symm,
const void* klist,
Expand All @@ -33,7 +34,8 @@ void Charge::init_rho(elecstate::efermi& eferm_iout,
std::cout << " START CHARGE : " << PARAM.inp.init_chg << std::endl;
//here we need to set the omega for the charge density
set_omega(&ucell.omega);

this->pgrid = &pgrid;

bool read_error = false;
if (PARAM.inp.init_chg == "file" || PARAM.inp.init_chg == "auto")
{
Expand All @@ -57,7 +59,7 @@ void Charge::init_rho(elecstate::efermi& eferm_iout,
{
std::stringstream ssc;
ssc << PARAM.globalv.global_readin_dir << "SPIN" << is + 1 << "_CHG.cube";
if (ModuleIO::read_vdata_palgrid(GlobalC::Pgrid,
if (ModuleIO::read_vdata_palgrid(pgrid,
(PARAM.inp.esolver_type == "sdft" ? GlobalV::RANK_IN_STOGROUP : GlobalV::MY_RANK),
GlobalV::ofs_running,
ssc.str(),
Expand Down Expand Up @@ -107,7 +109,7 @@ 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_vdata_palgrid(GlobalC::Pgrid,
if (ModuleIO::read_vdata_palgrid(pgrid,
(PARAM.inp.esolver_type == "sdft" ? GlobalV::RANK_IN_STOGROUP : GlobalV::MY_RANK),
GlobalV::ofs_running,
ssc.str(),
Expand Down Expand Up @@ -170,7 +172,7 @@ void Charge::init_rho(elecstate::efermi& eferm_iout,
// try to load from the output of `out_chg`
std::stringstream ssc;
ssc << PARAM.globalv.global_readin_dir << "SPIN" << is + 1 << "_CHG.cube";
if (ModuleIO::read_vdata_palgrid(GlobalC::Pgrid,
if (ModuleIO::read_vdata_palgrid(pgrid,
(PARAM.inp.esolver_type == "sdft" ? GlobalV::RANK_IN_STOGROUP : GlobalV::MY_RANK),
GlobalV::ofs_running,
ssc.str(),
Expand Down
1 change: 1 addition & 0 deletions source/module_elecstate/potentials/pot_surchem.hpp
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Expand Up @@ -40,6 +40,7 @@ class PotSurChem : public PotBase
}

v_eff += this->surchem_->v_correction(*ucell,
*chg->pgrid,
const_cast<ModulePW::PW_Basis*>(this->rho_basis_),
v_eff.nr,
chg->rho,
Expand Down
13 changes: 8 additions & 5 deletions source/module_elecstate/test/charge_extra_test.cpp
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Expand Up @@ -24,6 +24,8 @@ Magnetism::~Magnetism()
{
delete[] this->start_magnetization;
}
Parallel_Grid::~Parallel_Grid(){};


// mock functions for Charge
Charge::Charge()
Expand Down Expand Up @@ -87,7 +89,7 @@ Structure_Factor::Structure_Factor()
Structure_Factor::~Structure_Factor()
{
}
void Structure_Factor::setup_structure_factor(const UnitCell* Ucell, const ModulePW::PW_Basis* rho_basis)
void Structure_Factor::setup_structure_factor(const UnitCell*, const Parallel_Grid&, const ModulePW::PW_Basis*)
{
}

Expand All @@ -113,6 +115,7 @@ class ChargeExtraTest : public ::testing::Test
Charge_Extra CE;
UcellTestPrepare utp = UcellTestLib["Si"];
std::unique_ptr<UnitCell> ucell;
Parallel_Grid* pgrid = nullptr;
Charge charge;
Structure_Factor sf;
void SetUp() override
Expand Down Expand Up @@ -183,7 +186,7 @@ TEST_F(ChargeExtraTest, ExtrapolateChargeCase1)
CE.pot_order = 3;

GlobalV::ofs_running.open("log");
CE.extrapolate_charge(*ucell.get(), &charge, &sf, GlobalV::ofs_running, GlobalV::ofs_warning);
CE.extrapolate_charge(pgrid, *ucell.get(), &charge, &sf, GlobalV::ofs_running, GlobalV::ofs_warning);
GlobalV::ofs_running.close();

// Check the results
Expand All @@ -205,7 +208,7 @@ TEST_F(ChargeExtraTest, ExtrapolateChargeCase2)
CE.pot_order = 3;

GlobalV::ofs_running.open("log");
CE.extrapolate_charge(*ucell.get(), &charge, &sf, GlobalV::ofs_running, GlobalV::ofs_warning);
CE.extrapolate_charge(pgrid, *ucell.get(), &charge, &sf, GlobalV::ofs_running, GlobalV::ofs_warning);
GlobalV::ofs_running.close();

// Check the results
Expand All @@ -227,7 +230,7 @@ TEST_F(ChargeExtraTest, ExtrapolateChargeCase3)
CE.pot_order = 3;

GlobalV::ofs_running.open("log");
CE.extrapolate_charge(*ucell.get(), &charge, &sf, GlobalV::ofs_running, GlobalV::ofs_warning);
CE.extrapolate_charge(pgrid, *ucell.get(), &charge, &sf, GlobalV::ofs_running, GlobalV::ofs_warning);
GlobalV::ofs_running.close();

// Check the results
Expand All @@ -248,7 +251,7 @@ TEST_F(ChargeExtraTest, ExtrapolateChargeCase4)
CE.istep = 3;

GlobalV::ofs_running.open("log");
CE.extrapolate_charge(*ucell.get(), &charge, &sf, GlobalV::ofs_running, GlobalV::ofs_warning);
CE.extrapolate_charge(pgrid, *ucell.get(), &charge, &sf, GlobalV::ofs_running, GlobalV::ofs_warning);
GlobalV::ofs_running.close();

// Check the results
Expand Down
6 changes: 5 additions & 1 deletion source/module_elecstate/test/elecstate_base_test.cpp
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Expand Up @@ -34,6 +34,8 @@ Charge::~Charge()
}
UnitCell::UnitCell(){}
UnitCell::~UnitCell(){}
Parallel_Grid::Parallel_Grid(){};
Parallel_Grid::~Parallel_Grid(){};
Magnetism::Magnetism(){}
Magnetism::~Magnetism(){}
InfoNonlocal::InfoNonlocal(){}
Expand Down Expand Up @@ -73,6 +75,7 @@ void Charge::set_rho_core_paw()
}
void Charge::init_rho(elecstate::efermi&,
const UnitCell&,
const Parallel_Grid&,
ModuleBase::ComplexMatrix const&,
ModuleSymmetry::Symmetry& symm,
const void*,
Expand Down Expand Up @@ -146,6 +149,7 @@ class ElecStateTest : public ::testing::Test
protected:
elecstate::MockElecState* elecstate;
UnitCell ucell;
Parallel_Grid pgrid;
std::string output;
void SetUp()
{
Expand Down Expand Up @@ -256,7 +260,7 @@ TEST_F(ElecStateTest, InitSCF)
ModuleBase::ComplexMatrix strucfac;
elecstate->eferm = efermi;
ModuleSymmetry::Symmetry symm;
EXPECT_NO_THROW(elecstate->init_scf(istep, ucell,strucfac, nullptr, symm));
EXPECT_NO_THROW(elecstate->init_scf(istep, ucell, pgrid, strucfac, nullptr, symm));
// delete elecstate->pot is done in the destructor of elecstate
delete charge;
}
Expand Down
1 change: 1 addition & 0 deletions source/module_elecstate/test/elecstate_pw_test.cpp
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Expand Up @@ -141,6 +141,7 @@ void Charge::set_rho_core_paw()
}
void Charge::init_rho(elecstate::efermi&,
const UnitCell&,
const Parallel_Grid&,
ModuleBase::ComplexMatrix const&,
ModuleSymmetry::Symmetry& symm,
const void*,
Expand Down
7 changes: 4 additions & 3 deletions source/module_esolver/esolver_fp.cpp
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Expand Up @@ -159,7 +159,7 @@ void ESolver_FP::after_scf(UnitCell& ucell, const int istep)
this->pw_rhod->real2recip(this->pelec->charge->rho_save[is], this->pelec->charge->rhog_save[is]);
}
std::string fn =PARAM.globalv.global_out_dir + "/SPIN" + std::to_string(is + 1) + "_CHG.cube";
ModuleIO::write_vdata_palgrid(GlobalC::Pgrid,
ModuleIO::write_vdata_palgrid(Pgrid,
data,
is,
PARAM.inp.nspin,
Expand All @@ -172,7 +172,7 @@ void ESolver_FP::after_scf(UnitCell& ucell, const int istep)
if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
{
fn =PARAM.globalv.global_out_dir + "/SPIN" + std::to_string(is + 1) + "_TAU.cube";
ModuleIO::write_vdata_palgrid(GlobalC::Pgrid,
ModuleIO::write_vdata_palgrid(Pgrid,
this->pelec->charge->kin_r_save[is],
is,
PARAM.inp.nspin,
Expand Down Expand Up @@ -209,7 +209,7 @@ void ESolver_FP::after_scf(UnitCell& ucell, const int istep)
{
std::string fn =PARAM.globalv.global_out_dir + "/SPIN" + std::to_string(is + 1) + "_POT.cube";

ModuleIO::write_vdata_palgrid(GlobalC::Pgrid,
ModuleIO::write_vdata_palgrid(Pgrid,
this->pelec->pot->get_effective_v(is),
is,
PARAM.inp.nspin,
Expand Down Expand Up @@ -260,6 +260,7 @@ void ESolver_FP::after_scf(UnitCell& ucell, const int istep)
this->pelec->charge->rho,
this->pelec->charge->kin_r,
this->pw_rhod,
this->Pgrid,
&(ucell),
PARAM.inp.out_elf[1]);
}
Expand Down
4 changes: 4 additions & 0 deletions source/module_esolver/esolver_fp.h
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Expand Up @@ -52,8 +52,12 @@ namespace ModuleESolver
//! K points in Brillouin zone
K_Vectors kv;

//! Plane-wave basis set for charge density
ModulePW::PW_Basis* pw_rho;

//! parallel for rho grid
Parallel_Grid Pgrid;

//! pointer to pseudopotential
pseudopot_cell_vl* p_locpp = nullptr;

Expand Down
8 changes: 4 additions & 4 deletions source/module_esolver/esolver_ks.cpp
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Expand Up @@ -260,7 +260,7 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para

//! 10) initialize the real-space uniform grid for FFT and parallel
//! distribution of plane waves
GlobalC::Pgrid.init(this->pw_rhod->nx,
Pgrid.init(this->pw_rhod->nx,
this->pw_rhod->ny,
this->pw_rhod->nz,
this->pw_rhod->nplane,
Expand All @@ -269,7 +269,7 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
pw_big->bz);

//! 11) calculate the structure factor
this->sf.setup_structure_factor(&ucell, this->pw_rhod);
this->sf.setup_structure_factor(&ucell, Pgrid, this->pw_rhod);

#ifdef USE_PAW
if (PARAM.inp.use_paw)
Expand Down Expand Up @@ -709,7 +709,7 @@ void ESolver_KS<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& i
data = this->pelec->charge->rho_save[is];
}
std::string fn = PARAM.globalv.global_out_dir + "/tmp_SPIN" + std::to_string(is + 1) + "_CHG.cube";
ModuleIO::write_vdata_palgrid(GlobalC::Pgrid,
ModuleIO::write_vdata_palgrid(Pgrid,
data,
is,
PARAM.inp.nspin,
Expand All @@ -722,7 +722,7 @@ void ESolver_KS<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& i
if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
{
fn = PARAM.globalv.global_out_dir + "/tmp_SPIN" + std::to_string(is + 1) + "_TAU.cube";
ModuleIO::write_vdata_palgrid(GlobalC::Pgrid,
ModuleIO::write_vdata_palgrid(Pgrid,
this->pelec->charge->kin_r_save[is],
is,
PARAM.inp.nspin,
Expand Down
23 changes: 10 additions & 13 deletions source/module_esolver/esolver_ks_pw.cpp
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Expand Up @@ -269,15 +269,12 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)
if (ucell.ionic_position_updated)
{
this->CE.update_all_dis(ucell);
this->CE.extrapolate_charge(
#ifdef __MPI
&(GlobalC::Pgrid),
#endif
ucell,
this->pelec->charge,
&this->sf,
GlobalV::ofs_running,
GlobalV::ofs_warning);
this->CE.extrapolate_charge(&this->Pgrid,
ucell,
this->pelec->charge,
&this->sf,
GlobalV::ofs_running,
GlobalV::ofs_warning);
}

// init Hamilt, this should be allocated before each scf loop
Expand Down Expand Up @@ -308,7 +305,7 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)
elecstate::cal_ux(ucell);

//! calculate the total local pseudopotential in real space
this->pelec->init_scf(istep, ucell,this->sf.strucFac, this->ppcell.numeric, ucell.symm, (void*)this->pw_wfc);
this->pelec->init_scf(istep, ucell, this->Pgrid, this->sf.strucFac, this->ppcell.numeric, ucell.symm, (void*)this->pw_wfc);

//! output the initial charge density
if (PARAM.inp.out_chg[0] == 2)
Expand All @@ -317,7 +314,7 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)
{
std::stringstream ss;
ss << PARAM.globalv.global_out_dir << "SPIN" << is + 1 << "_CHG_INI.cube";
ModuleIO::write_vdata_palgrid(GlobalC::Pgrid,
ModuleIO::write_vdata_palgrid(this->Pgrid,
this->pelec->charge->rho[is],
is,
PARAM.inp.nspin,
Expand All @@ -335,7 +332,7 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)
{
std::stringstream ss;
ss << PARAM.globalv.global_out_dir << "SPIN" << is + 1 << "_POT_INI.cube";
ModuleIO::write_vdata_palgrid(GlobalC::Pgrid,
ModuleIO::write_vdata_palgrid(this->Pgrid,
this->pelec->pot->get_effective_v(is),
is,
PARAM.inp.nspin,
Expand Down Expand Up @@ -703,7 +700,7 @@ void ESolver_KS_PW<T, Device>::after_scf(UnitCell& ucell, const int istep)
this->pw_rhod,
this->pw_wfc,
this->ctx,
GlobalC::Pgrid,
this->Pgrid,
PARAM.globalv.global_out_dir,
PARAM.inp.if_separate_k);
}
Expand Down
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