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Merged
mohanchen merged 4 commits into from
Apr 5, 2026
Merged

Refactor ESolver: for pw basis #7205

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7907696
refactor: remove template parameters from ESolver_KS_PW::prepare_init…
Apr 2, 2026
ca2b43c
refactor: remove deallocate_hamilt function
Apr 2, 2026
20b29e0
refactor(setup_pot): 移除 p_hamilt 的模板参数，使用 HamiltBase 基类
Apr 4, 2026
b2d4745
style(setup_pot): 将 tab 键替换为空格键，统一代码格式
Apr 4, 2026
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16 changes: 6 additions & 10 deletions source/source_esolver/esolver_ks_lcaopw.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -56,7 +56,11 @@ namespace ModuleESolver
//****************************************************
delete this->psi_local;
// delete Hamilt
this->deallocate_hamilt();
if (this->p_hamilt != nullptr)
{
delete this->p_hamilt;
this->p_hamilt = nullptr;
}
}

template <typename T>
Expand All @@ -68,15 +72,7 @@ namespace ModuleESolver
#endif
);
}
template <typename T>
void ESolver_KS_LIP<T>::deallocate_hamilt()
{
if (this->p_hamilt != nullptr)
{
delete reinterpret_cast<hamilt::HamiltLIP<T>*>(this->p_hamilt);
this->p_hamilt = nullptr;
}
}

template <typename T>
void ESolver_KS_LIP<T>::before_scf(UnitCell& ucell, const int istep)
{
Expand Down
1 change: 0 additions & 1 deletion source/source_esolver/esolver_ks_lcaopw.h
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Expand Up @@ -36,7 +36,6 @@ namespace ModuleESolver
const double ethr) override;

virtual void allocate_hamilt(const UnitCell& ucell) override;
virtual void deallocate_hamilt() override;

psi::Psi<T, base_device::DEVICE_CPU>* psi_local = nullptr; ///< psi for all local NAOs

Expand Down
29 changes: 15 additions & 14 deletions source/source_esolver/esolver_ks_pw.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -52,7 +52,11 @@ ESolver_KS_PW<T, Device>::~ESolver_KS_PW()
// do not add any codes in this deconstructor funcion
//****************************************************
// delete Hamilt
this->deallocate_hamilt();
if (this->p_hamilt != nullptr)
{
delete this->p_hamilt;
this->p_hamilt = nullptr;
}

// delete exx_helper
if (this->exx_helper != nullptr)
Expand All @@ -77,15 +81,7 @@ void ESolver_KS_PW<T, Device>::allocate_hamilt(const UnitCell& ucell)
&ucell);
}

template <typename T, typename Device>
void ESolver_KS_PW<T, Device>::deallocate_hamilt()
{
if (this->p_hamilt != nullptr)
{
delete static_cast<hamilt::HamiltPW<T, Device>*>(this->p_hamilt);
this->p_hamilt = nullptr;
}
}


template <typename T, typename Device>
void ESolver_KS_PW<T, Device>::before_all_runners(UnitCell& ucell, const Input_para& inp)
Expand Down Expand Up @@ -147,14 +143,17 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)

if (ucell.cell_parameter_updated)
{
auto* p_psi_init = static_cast<psi::PSIPrepare<T, Device>*>(this->stp.p_psi_init);
p_psi_init->prepare_init(PARAM.inp.pw_seed);
this->stp.p_psi_init->prepare_init(PARAM.inp.pw_seed);
}

//! Init Hamiltonian (cell changed)
//! Operators in HamiltPW should be reallocated once cell changed
//! delete Hamilt if not first scf
this->deallocate_hamilt();
if (this->p_hamilt != nullptr)
{
delete this->p_hamilt;
this->p_hamilt = nullptr;
}

//! Allocate HamiltPW
this->allocate_hamilt(ucell);
Expand All @@ -164,7 +163,9 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)
// init DFT+U is done in "before_all_runners" in LCAO basis. This should be refactored, mohan note 2025-11-06
pw::setup_pot(istep, ucell, this->kv, this->sf, this->pelec, this->Pgrid,
this->chr, this->locpp, this->ppcell, this->dftu, this->vsep_cell,
this->stp.template get_psi_t<T, Device>(), static_cast<hamilt::Hamilt<T, Device>*>(this->p_hamilt), this->pw_wfc, this->pw_rhod, PARAM.inp);
this->stp.template get_psi_t<T, Device>(),
this->p_hamilt,
this->pw_wfc, this->pw_rhod, PARAM.inp);

// setup psi (electronic wave functions)
this->stp.init(this->p_hamilt);
Expand Down
1 change: 0 additions & 1 deletion source/source_esolver/esolver_ks_pw.h
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Original file line number Diff line number Diff line change
Expand Up @@ -49,7 +49,6 @@ class ESolver_KS_PW : public ESolver_KS
virtual void hamilt2rho_single(UnitCell& ucell, const int istep, const int iter, const double ethr) override;

virtual void allocate_hamilt(const UnitCell& ucell);
virtual void deallocate_hamilt();

// Electronic wave function psi
Setup_Psi_pw stp;
Expand Down
1 change: 1 addition & 0 deletions source/source_psi/psi_prepare_base.h
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Expand Up @@ -16,6 +16,7 @@ class PSIPrepareBase
public:
PSIPrepareBase() = default;
virtual ~PSIPrepareBase() = default;
virtual void prepare_init(const int& random_seed) = 0;
};

} // namespace psi
Expand Down
214 changes: 107 additions & 107 deletions source/source_pw/module_pwdft/setup_pot.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -8,21 +8,21 @@

template <typename T, typename Device>
void pw::setup_pot(const int istep,
UnitCell& ucell, // unitcell
const K_Vectors &kv, // kpoints
UnitCell& ucell, // unitcell
const K_Vectors &kv, // kpoints
Structure_Factor &sf, // structure factors
elecstate::ElecState *pelec, // pointer of electrons
const Parallel_Grid &para_grid, // parallel of FFT grids
const Charge &chr, // charge density
pseudopot_cell_vl &locpp, // local pseudopotentials
pseudopot_cell_vnl &ppcell, // non-local pseudopotentials
elecstate::ElecState *pelec, // pointer of electrons
const Parallel_Grid &para_grid, // parallel of FFT grids
const Charge &chr, // charge density
pseudopot_cell_vl &locpp, // local pseudopotentials
pseudopot_cell_vnl &ppcell, // non-local pseudopotentials
Plus_U &dftu, // mohan add 2025-11-06
VSep* vsep_cell, // U-1/2 method
psi::Psi<T, Device>* kspw_psi, // electronic wave functions
hamilt::Hamilt<T, Device>* p_hamilt, // hamiltonian
ModulePW::PW_Basis_K *pw_wfc, // pw for wfc
const ModulePW::PW_Basis *pw_rhod, // pw for rhod
const Input_para& inp) // input parameters
VSep* vsep_cell, // U-1/2 method
psi::Psi<T, Device>* kspw_psi, // electronic wave functions
hamilt::HamiltBase* p_hamilt, // hamiltonian
ModulePW::PW_Basis_K *pw_wfc, // pw for wfc
const ModulePW::PW_Basis *pw_rhod, // pw for rhod
const Input_para& inp) // input parameters
{
ModuleBase::TITLE("pw", "setup_pot");

Expand All @@ -41,48 +41,48 @@ void pw::setup_pot(const int istep,
pelec->init_scf(ucell, para_grid, sf.strucFac,
locpp.numeric, ucell.symm, (void*)pw_wfc);

//----------------------------------------------------------
//! 2) Symmetrize the charge density (rho)
//----------------------------------------------------------

//! Symmetry_rho should behind init_scf, because charge should be
//! initialized first. liuyu comment: Symmetry_rho should be
//! located between init_rho and v_of_rho?
Symmetry_rho srho;
for (int is = 0; is < inp.nspin; is++)
{
srho.begin(is, chr, pw_rhod, ucell.symm);
}

//----------------------------------------------------------
//! 3) Calculate the effective potential with rho
//----------------------------------------------------------
//! liuyu move here 2023-10-09
//! D in uspp need vloc, thus behind init_scf()
//! calculate the effective coefficient matrix
//! for non-local pseudopotential projectors
ModuleBase::matrix veff = pelec->pot->get_eff_v();

ppcell.cal_effective_D(veff, pw_rhod, ucell);

//----------------------------------------------------------
//! 4) Onsite projectors
//----------------------------------------------------------
if (PARAM.inp.onsite_radius > 0)
{
auto* onsite_p = projectors::OnsiteProjector<double, Device>::get_instance();
onsite_p->init(PARAM.inp.orbital_dir,
&ucell,
*(kspw_psi),
kv,
*(pw_wfc),
sf,
PARAM.inp.onsite_radius,
PARAM.globalv.nqx,
PARAM.globalv.dq,
pelec->wg,
pelec->ekb);
}
//----------------------------------------------------------
//! 2) Symmetrize the charge density (rho)
//----------------------------------------------------------

//! Symmetry_rho should behind init_scf, because charge should be
//! initialized first. liuyu comment: Symmetry_rho should be
//! located between init_rho and v_of_rho?
Symmetry_rho srho;
for (int is = 0; is < inp.nspin; is++)
{
srho.begin(is, chr, pw_rhod, ucell.symm);
}

//----------------------------------------------------------
//! 3) Calculate the effective potential with rho
//----------------------------------------------------------
//! liuyu move here 2023-10-09
//! D in uspp need vloc, thus behind init_scf()
//! calculate the effective coefficient matrix
//! for non-local pseudopotential projectors
ModuleBase::matrix veff = pelec->pot->get_eff_v();

ppcell.cal_effective_D(veff, pw_rhod, ucell);

//----------------------------------------------------------
//! 4) Onsite projectors
//----------------------------------------------------------
if (PARAM.inp.onsite_radius > 0)
{
auto* onsite_p = projectors::OnsiteProjector<double, Device>::get_instance();
onsite_p->init(PARAM.inp.orbital_dir,
&ucell,
*(kspw_psi),
kv,
*(pw_wfc),
sf,
PARAM.inp.onsite_radius,
PARAM.globalv.nqx,
PARAM.globalv.dq,
pelec->wg,
pelec->ekb);
}

//----------------------------------------------------------
//! 5) Spin-constrained algorithms
Expand Down Expand Up @@ -126,77 +126,77 @@ void pw::setup_pot(const int istep,

template void pw::setup_pot<std::complex<float>, base_device::DEVICE_CPU>(
const int istep, // ionic step
UnitCell& ucell, // unitcell
const K_Vectors &kv, // kpoints
UnitCell& ucell, // unitcell
const K_Vectors &kv, // kpoints
Structure_Factor &sf, // structure factors
elecstate::ElecState *pelec, // pointer of electrons
const Parallel_Grid &para_grid, // parallel of FFT grids
const Charge &chr, // charge density
pseudopot_cell_vl &locpp, // local pseudopotentials
pseudopot_cell_vnl &ppcell, // non-local pseudopotentials
elecstate::ElecState *pelec, // pointer of electrons
const Parallel_Grid &para_grid, // parallel of FFT grids
const Charge &chr, // charge density
pseudopot_cell_vl &locpp, // local pseudopotentials
pseudopot_cell_vnl &ppcell, // non-local pseudopotentials
Plus_U &dftu, // mohan add 2025-11-06
VSep* vsep_cell, // U-1/2 method
psi::Psi<std::complex<float>, base_device::DEVICE_CPU>* kspw_psi, // electronic wave functions
hamilt::Hamilt<std::complex<float>, base_device::DEVICE_CPU>* p_hamilt, // hamiltonian
ModulePW::PW_Basis_K *pw_wfc, // pw for wfc
const ModulePW::PW_Basis *pw_rhod, // pw for rhod
const Input_para& inp); // input parameters
VSep* vsep_cell, // U-1/2 method
psi::Psi<std::complex<float>, base_device::DEVICE_CPU>* kspw_psi, // electronic wave functions
hamilt::HamiltBase* p_hamilt, // hamiltonian
ModulePW::PW_Basis_K *pw_wfc, // pw for wfc
const ModulePW::PW_Basis *pw_rhod, // pw for rhod
const Input_para& inp); // input parameters


template void pw::setup_pot<std::complex<double>, base_device::DEVICE_CPU>(
const int istep, // ionic step
UnitCell& ucell, // unitcell
const K_Vectors &kv, // kpoints
UnitCell& ucell, // unitcell
const K_Vectors &kv, // kpoints
Structure_Factor &sf, // structure factors
elecstate::ElecState *pelec, // pointer of electrons
const Parallel_Grid &para_grid, // parallel of FFT grids
const Charge &chr, // charge density
pseudopot_cell_vl &locpp, // local pseudopotentials
pseudopot_cell_vnl &ppcell, // non-local pseudopotentials
elecstate::ElecState *pelec, // pointer of electrons
const Parallel_Grid &para_grid, // parallel of FFT grids
const Charge &chr, // charge density
pseudopot_cell_vl &locpp, // local pseudopotentials
pseudopot_cell_vnl &ppcell, // non-local pseudopotentials
Plus_U &dftu, // mohan add 2025-11-06
VSep* vsep_cell, // U-1/2 method
psi::Psi<std::complex<double>, base_device::DEVICE_CPU>* kspw_psi, // electronic wave functions
hamilt::Hamilt<std::complex<double>, base_device::DEVICE_CPU>* p_hamilt, // hamiltonian
ModulePW::PW_Basis_K *pw_wfc, // pw for wfc
const ModulePW::PW_Basis *pw_rhod, // pw for rhod
const Input_para& inp); // input parameters
VSep* vsep_cell, // U-1/2 method
psi::Psi<std::complex<double>, base_device::DEVICE_CPU>* kspw_psi, // electronic wave functions
hamilt::HamiltBase* p_hamilt, // hamiltonian
ModulePW::PW_Basis_K *pw_wfc, // pw for wfc
const ModulePW::PW_Basis *pw_rhod, // pw for rhod
const Input_para& inp); // input parameters

#if ((defined __CUDA) || (defined __ROCM))

template void pw::setup_pot<std::complex<float>, base_device::DEVICE_GPU>(
const int istep, // ionic step
UnitCell& ucell, // unitcell
const K_Vectors &kv, // kpoints
UnitCell& ucell, // unitcell
const K_Vectors &kv, // kpoints
Structure_Factor &sf, // structure factors
elecstate::ElecState *pelec, // pointer of electrons
const Parallel_Grid &para_grid, // parallel of FFT grids
const Charge &chr, // charge density
pseudopot_cell_vl &locpp, // local pseudopotentials
pseudopot_cell_vnl &ppcell, // non-local pseudopotentials
elecstate::ElecState *pelec, // pointer of electrons
const Parallel_Grid &para_grid, // parallel of FFT grids
const Charge &chr, // charge density
pseudopot_cell_vl &locpp, // local pseudopotentials
pseudopot_cell_vnl &ppcell, // non-local pseudopotentials
Plus_U &dftu, // mohan add 2025-11-06
VSep* vsep_cell, // U-1/2 method
psi::Psi<std::complex<float>, base_device::DEVICE_GPU>* kspw_psi, // electronic wave functions
hamilt::Hamilt<std::complex<float>, base_device::DEVICE_GPU>* p_hamilt, // hamiltonian
ModulePW::PW_Basis_K *pw_wfc, // pw for wfc
const ModulePW::PW_Basis *pw_rhod, // pw for rhod
const Input_para& inp); // input parameters
VSep* vsep_cell, // U-1/2 method
psi::Psi<std::complex<float>, base_device::DEVICE_GPU>* kspw_psi, // electronic wave functions
hamilt::HamiltBase* p_hamilt, // hamiltonian
ModulePW::PW_Basis_K *pw_wfc, // pw for wfc
const ModulePW::PW_Basis *pw_rhod, // pw for rhod
const Input_para& inp); // input parameters

template void pw::setup_pot<std::complex<double>, base_device::DEVICE_GPU>(
const int istep, // ionic step
UnitCell& ucell, // unitcell
const K_Vectors &kv, // kpoints
UnitCell& ucell, // unitcell
const K_Vectors &kv, // kpoints
Structure_Factor &sf, // structure factors
elecstate::ElecState *pelec, // pointer of electrons
const Parallel_Grid &para_grid, // parallel of FFT grids
const Charge &chr, // charge density
pseudopot_cell_vl &locpp, // local pseudopotentials
pseudopot_cell_vnl &ppcell, // non-local pseudopotentials
elecstate::ElecState *pelec, // pointer of electrons
const Parallel_Grid &para_grid, // parallel of FFT grids
const Charge &chr, // charge density
pseudopot_cell_vl &locpp, // local pseudopotentials
pseudopot_cell_vnl &ppcell, // non-local pseudopotentials
Plus_U &dftu, // mohan add 2025-11-06
VSep* vsep_cell, // U-1/2 method
psi::Psi<std::complex<double>, base_device::DEVICE_GPU>* kspw_psi, // electronic wave functions
hamilt::Hamilt<std::complex<double>, base_device::DEVICE_GPU>* p_hamilt, // hamiltonian
ModulePW::PW_Basis_K *pw_wfc, // pw for wfc
const ModulePW::PW_Basis *pw_rhod, // pw for rhod
const Input_para& inp); // input parameters
VSep* vsep_cell, // U-1/2 method
psi::Psi<std::complex<double>, base_device::DEVICE_GPU>* kspw_psi, // electronic wave functions
hamilt::HamiltBase* p_hamilt, // hamiltonian
ModulePW::PW_Basis_K *pw_wfc, // pw for wfc
const ModulePW::PW_Basis *pw_rhod, // pw for rhod
const Input_para& inp); // input parameters

#endif
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