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Merged
merged 2 commits into from
Nov 21, 2024
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Refactor: remove init_after_vc #5547

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44159e4
Refactor: remove init_after_vc
YuLiu98 Nov 21, 2024
01cd5f8
Merge branch 'develop' of https://github.com/deepmodeling/abacus-deve…
YuLiu98 Nov 21, 2024
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2 changes: 0 additions & 2 deletions source/Makefile.Objects
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Original file line number Diff line number Diff line change
Expand Up @@ -245,7 +245,6 @@ OBJS_ESOLVER=esolver.o\
esolver_of.o\
esolver_of_tool.o\
esolver_of_interface.o\
pw_init_after_vc.o\
pw_init_globalc.o\
pw_others.o\

Expand All @@ -256,7 +255,6 @@ OBJS_ESOLVER_LCAO=esolver_ks_lcao.o\
lcao_before_scf.o\
esolver_gets.o\
lcao_others.o\
lcao_init_after_vc.o\

OBJS_GINT=gint.o\
gint_gamma_env.o\
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2 changes: 0 additions & 2 deletions source/module_esolver/CMakeLists.txt
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Expand Up @@ -10,7 +10,6 @@ list(APPEND objects
esolver_of.cpp
esolver_of_interface.cpp
esolver_of_tool.cpp
pw_init_after_vc.cpp
pw_init_globalc.cpp
pw_others.cpp
)
Expand All @@ -23,7 +22,6 @@ if(ENABLE_LCAO)
lcao_before_scf.cpp
esolver_gets.cpp
lcao_others.cpp
lcao_init_after_vc.cpp
)
endif()

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75 changes: 19 additions & 56 deletions source/module_esolver/esolver_fp.cpp
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Expand Up @@ -262,81 +262,44 @@ void ESolver_FP::after_scf(const int istep)
PARAM.inp.out_elf[1]);
}
}

// #ifdef __RAPIDJSON
// // add Json of efermi energy converge
// Json::add_output_efermi_converge(this->pelec->eferm.ef * ModuleBase::Ry_to_eV, this->conv_esolver);
// // add nkstot,nkstot_ibz to output json
// int Jnkstot = this->pelec->klist->get_nkstot();
// Json::add_nkstot(Jnkstot);
// #endif //__RAPIDJSON
}

void ESolver_FP::init_after_vc(const Input_para& inp, UnitCell& cell)
void ESolver_FP::before_scf(const int istep)
{
ModuleBase::TITLE("ESolver_FP", "init_after_vc");
ModuleBase::TITLE("ESolver_FP", "before_scf");

if (inp.mdp.md_prec_level == 2)
{
if (inp.nx * inp.ny * inp.nz == 0)
{
this->pw_rho->initgrids(cell.lat0, cell.latvec, 4.0 * inp.ecutwfc);
}
else
{
this->pw_rho->initgrids(cell.lat0, cell.latvec, inp.nx, inp.ny, inp.nz);
}

this->pw_rho->initparameters(false, 4.0 * inp.ecutwfc);
this->pw_rho->setuptransform();
this->pw_rho->collect_local_pw();
this->pw_rho->collect_uniqgg();

if ( PARAM.globalv.double_grid)
{
ModulePW::PW_Basis_Sup* pw_rhod_sup = static_cast<ModulePW::PW_Basis_Sup*>(pw_rhod);
if (inp.ndx * inp.ndy * inp.ndz == 0)
{
this->pw_rhod->initgrids(cell.lat0, cell.latvec, inp.ecutrho);
}
else
{
this->pw_rhod->initgrids(cell.lat0, cell.latvec, inp.ndx, inp.ndy, inp.ndz);
}
this->pw_rhod->initparameters(false, inp.ecutrho);
pw_rhod_sup->setuptransform(this->pw_rho);
this->pw_rhod->collect_local_pw();
this->pw_rhod->collect_uniqgg();
}
}
else
if (GlobalC::ucell.cell_parameter_updated)
{
// only G-vector and K-vector are changed due to the change of lattice
// vector FFT grids do not change!!
pw_rho->initgrids(cell.lat0, cell.latvec, pw_rho->nx, pw_rho->ny, pw_rho->nz);
pw_rho->initgrids(GlobalC::ucell.lat0, GlobalC::ucell.latvec, pw_rho->nx, pw_rho->ny, pw_rho->nz);
pw_rho->collect_local_pw();
pw_rho->collect_uniqgg();

if ( PARAM.globalv.double_grid)
if (PARAM.globalv.double_grid)
{
this->pw_rhod->initgrids(cell.lat0, cell.latvec, pw_rhod->nx, pw_rhod->ny, pw_rhod->nz);
this->pw_rhod->initgrids(GlobalC::ucell.lat0, GlobalC::ucell.latvec, pw_rhod->nx, pw_rhod->ny, pw_rhod->nz);
this->pw_rhod->collect_local_pw();
this->pw_rhod->collect_uniqgg();
}

GlobalC::ppcell.init_vloc(GlobalC::ppcell.vloc, pw_rhod);
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "LOCAL POTENTIAL");
}
this->pelec->omega = GlobalC::ucell.omega;

if (ModuleSymmetry::Symmetry::symm_flag == 1)
{
cell.symm.analy_sys(cell.lat, cell.st, cell.atoms, GlobalV::ofs_running);
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SYMMETRY");
}
this->pelec->omega = GlobalC::ucell.omega;

if (ModuleSymmetry::Symmetry::symm_flag == 1)
{
GlobalC::ucell.symm.analy_sys(GlobalC::ucell.lat,
GlobalC::ucell.st,
GlobalC::ucell.atoms,
GlobalV::ofs_running);
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SYMMETRY");
}

kv.set_after_vc(PARAM.inp.nspin, cell.G, cell.latvec);
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS");
kv.set_after_vc(PARAM.inp.nspin, GlobalC::ucell.G, GlobalC::ucell.latvec);
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS");
}

return;
}
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5 changes: 3 additions & 2 deletions source/module_esolver/esolver_fp.h
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Expand Up @@ -33,11 +33,12 @@ namespace ModuleESolver
virtual void before_all_runners(const Input_para& inp, UnitCell& cell) override;

protected:
//! Something to do before SCF iterations.
virtual void before_scf(const int istep);

//! Something to do after SCF iterations when SCF is converged or comes to the max iter step.
virtual void after_scf(const int istep);

virtual void init_after_vc(const Input_para& inp, UnitCell& cell); // liuyu add 2023-03-09

//! Electronic states
elecstate::ElecState* pelec = nullptr;

Expand Down
28 changes: 0 additions & 28 deletions source/module_esolver/esolver_ks.cpp
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Expand Up @@ -335,34 +335,6 @@ void ESolver_KS<T, Device>::before_all_runners(const Input_para& inp, UnitCell&
#endif
}

//------------------------------------------------------------------------------
//! the 4th function of ESolver_KS: init_after_vc
//! mohan add 2024-05-11
//------------------------------------------------------------------------------
template <typename T, typename Device>
void ESolver_KS<T, Device>::init_after_vc(const Input_para& inp, UnitCell& ucell)
{
ModuleBase::TITLE("ESolver_KS", "init_after_vc");

ESolver_FP::init_after_vc(inp, ucell);

if (inp.mdp.md_prec_level == 2)
{
// initialize the real-space uniform grid for FFT and parallel
// distribution of plane waves
GlobalC::Pgrid.init(this->pw_rhod->nx,
this->pw_rhod->ny,
this->pw_rhod->nz,
this->pw_rhod->nplane,
this->pw_rhod->nrxx,
pw_big->nbz,
pw_big->bz); // mohan add 2010-07-22, update 2011-05-04

// Calculate Structure factor
this->sf.setup_structure_factor(&ucell, this->pw_rhod);
}
}

//------------------------------------------------------------------------------
//! the 5th function of ESolver_KS: hamilt2density_single
//! mohan add 2024-05-11
Expand Down
2 changes: 0 additions & 2 deletions source/module_esolver/esolver_ks.h
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Expand Up @@ -38,8 +38,6 @@ class ESolver_KS : public ESolver_FP
//! Something to do before SCF iterations.
virtual void before_scf(const int istep) {};

virtual void init_after_vc(const Input_para& inp, UnitCell& cell) override; // liuyu add 2023-03-09

//! Something to do before hamilt2density function in each iter loop.
virtual void iter_init(const int istep, const int iter);

Expand Down
2 changes: 0 additions & 2 deletions source/module_esolver/esolver_ks_lcao.h
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Expand Up @@ -29,8 +29,6 @@ class ESolver_KS_LCAO : public ESolver_KS<TK> {

void before_all_runners(const Input_para& inp, UnitCell& cell) override;

void init_after_vc(const Input_para& inp, UnitCell& cell) override;

double cal_energy() override;

void cal_force(ModuleBase::matrix& force) override;
Expand Down
18 changes: 17 additions & 1 deletion source/module_esolver/esolver_ks_pw.cpp
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Expand Up @@ -195,9 +195,25 @@ void ESolver_KS_PW<T, Device>::before_scf(const int istep)
{
ModuleBase::TITLE("ESolver_KS_PW", "before_scf");

//! 1) call before_scf() of ESolver_FP
ESolver_FP::before_scf(istep);

if (GlobalC::ucell.cell_parameter_updated)
{
this->init_after_vc(PARAM.inp, GlobalC::ucell);
GlobalC::ppcell.init_vnl(GlobalC::ucell, this->pw_rhod);
ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "NON-LOCAL POTENTIAL");

this->pw_wfc->initgrids(GlobalC::ucell.lat0,
GlobalC::ucell.latvec,
this->pw_wfc->nx,
this->pw_wfc->ny,
this->pw_wfc->nz);

this->pw_wfc->initparameters(false, PARAM.inp.ecutwfc, this->kv.get_nks(), this->kv.kvec_d.data());

this->pw_wfc->collect_local_pw(PARAM.inp.erf_ecut, PARAM.inp.erf_height, PARAM.inp.erf_sigma);

this->p_wf_init->make_table(this->kv.get_nks(), &this->sf);
}
if (GlobalC::ucell.ionic_position_updated)
{
Expand Down
2 changes: 0 additions & 2 deletions source/module_esolver/esolver_ks_pw.h
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Expand Up @@ -46,8 +46,6 @@ class ESolver_KS_PW : public ESolver_KS<T, Device>

virtual void hamilt2density_single(const int istep, const int iter, const double ethr) override;

void init_after_vc(const Input_para& inp, UnitCell& cell) override;

// temporary, this will be removed in the future;
// Init Global class
void Init_GlobalC(const Input_para& inp, UnitCell& ucell, pseudopot_cell_vnl& ppcell);
Expand Down
100 changes: 39 additions & 61 deletions source/module_esolver/esolver_of.cpp
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Expand Up @@ -153,66 +153,6 @@ void ESolver_OF::before_all_runners(const Input_para& inp, UnitCell& ucell)
this->allocate_array();
}

void ESolver_OF::init_after_vc(const Input_para& inp, UnitCell& ucell)
{
ModuleBase::timer::tick("ESolver_OF", "init_after_vc");

ESolver_FP::init_after_vc(inp, ucell);

this->dV_ = ucell.omega / this->pw_rho->nxyz;

if (inp.mdp.md_prec_level == 2)
{
// initialize the real-space uniform grid for FFT and parallel
// distribution of plane waves
GlobalC::Pgrid.init(this->pw_rho->nx,
this->pw_rho->ny,
this->pw_rho->nz,
this->pw_rho->nplane,
this->pw_rho->nrxx,
pw_big->nbz,
pw_big->bz); // mohan add 2010-07-22, update 2011-05-04

// Calculate Structure factor
this->sf.setup_structure_factor(&ucell, this->pw_rho);
}

// initialize elecstate, including potential
this->init_elecstate(ucell);
GlobalC::ppcell.init_vnl(ucell, pw_rho);

// Initialize KEDF
this->init_kedf(inp);

// Initialize optimization methods
this->init_opt();

// Refresh the arrays
delete this->psi_;
this->psi_ = new psi::Psi<double>(1, PARAM.inp.nspin, this->pw_rho->nrxx);
for (int is = 0; is < PARAM.inp.nspin; ++is)
{
this->pphi_[is] = this->psi_->get_pointer(is);
}

delete this->ptemp_rho_;
this->ptemp_rho_ = new Charge();
this->ptemp_rho_->set_rhopw(this->pw_rho);
this->ptemp_rho_->allocate(PARAM.inp.nspin);

for (int is = 0; is < PARAM.inp.nspin; ++is)
{
delete[] this->pdLdphi_[is];
delete[] this->pdEdphi_[is];
delete[] this->pdirect_[is];
delete[] this->precip_dir_[is];
this->pdLdphi_[is] = new double[this->pw_rho->nrxx];
this->pdEdphi_[is] = new double[this->pw_rho->nrxx];
this->pdirect_[is] = new double[this->pw_rho->nrxx];
this->precip_dir_[is] = new std::complex<double>[pw_rho->npw];
}
}

void ESolver_OF::runner(int istep, UnitCell& ucell)
{
ModuleBase::timer::tick("ESolver_OF", "runner");
Expand Down Expand Up @@ -260,9 +200,47 @@ void ESolver_OF::runner(int istep, UnitCell& ucell)
*/
void ESolver_OF::before_opt(const int istep, UnitCell& ucell)
{
//! 1) call before_scf() of ESolver_FP
ESolver_FP::before_scf(istep);

if (ucell.cell_parameter_updated)
{
this->init_after_vc(PARAM.inp, ucell);
this->dV_ = ucell.omega / this->pw_rho->nxyz;

// initialize elecstate, including potential
this->init_elecstate(ucell);
GlobalC::ppcell.init_vnl(ucell, pw_rho);

// Initialize KEDF
this->init_kedf(PARAM.inp);

// Initialize optimization methods
this->init_opt();

// Refresh the arrays
delete this->psi_;
this->psi_ = new psi::Psi<double>(1, PARAM.inp.nspin, this->pw_rho->nrxx);
for (int is = 0; is < PARAM.inp.nspin; ++is)
{
this->pphi_[is] = this->psi_->get_pointer(is);
}

delete this->ptemp_rho_;
this->ptemp_rho_ = new Charge();
this->ptemp_rho_->set_rhopw(this->pw_rho);
this->ptemp_rho_->allocate(PARAM.inp.nspin);

for (int is = 0; is < PARAM.inp.nspin; ++is)
{
delete[] this->pdLdphi_[is];
delete[] this->pdEdphi_[is];
delete[] this->pdirect_[is];
delete[] this->precip_dir_[is];
this->pdLdphi_[is] = new double[this->pw_rho->nrxx];
this->pdEdphi_[is] = new double[this->pw_rho->nrxx];
this->pdirect_[is] = new double[this->pw_rho->nrxx];
this->precip_dir_[is] = new std::complex<double>[pw_rho->npw];
}
}
if (ucell.ionic_position_updated)
{
Expand Down
2 changes: 0 additions & 2 deletions source/module_esolver/esolver_of.h
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Expand Up @@ -21,8 +21,6 @@ class ESolver_OF : public ESolver_FP

virtual void before_all_runners(const Input_para& inp, UnitCell& ucell) override;

virtual void init_after_vc(const Input_para& inp, UnitCell& ucell) override;

virtual void runner(const int istep, UnitCell& ucell) override;

virtual void after_all_runners() override;
Expand Down
7 changes: 3 additions & 4 deletions source/module_esolver/lcao_before_scf.cpp
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Expand Up @@ -177,10 +177,9 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(const int istep)
{
ModuleBase::TITLE("ESolver_KS_LCAO", "before_scf");

if (GlobalC::ucell.cell_parameter_updated)
{
this->init_after_vc(PARAM.inp, GlobalC::ucell);
}
//! 1) call before_scf() of ESolver_FP
ESolver_FP::before_scf(istep);

if (GlobalC::ucell.ionic_position_updated)
{
this->CE.update_all_dis(GlobalC::ucell);
Expand Down
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