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Move HSolverPW_SDFT into module_stodft as StoHSolverPW; rename HamiltSdftPW to StoHamiltPW #8012

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Merged
mohanchen merged 5 commits into from
Sep 27, 2026
Merged

Move HSolverPW_SDFT into module_stodft as StoHSolverPW; rename HamiltSdftPW to StoHamiltPW #8012

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1c06770
Move HSolverPW_SDFT into module_stodft as HSolverSdftPW
Critsium-xy Sep 24, 2026
0068fe8
Rename HamiltSdftPW to StoHamiltPW and move it out of namespace hamilt
Critsium-xy Sep 25, 2026
1211e05
Rename HSolverSdftPW to StoHSolverPW and move it out of namespace hso…
Critsium-xy Sep 25, 2026
b150bda
Qualify HamiltPW in the StoHamiltPW mock constructor of test_sto_tool
Critsium-xy Sep 27, 2026
567b40e
Disable __CUDA/__ROCM for the module_stodft unit tests
Critsium-xy Sep 27, 2026
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4 changes: 2 additions & 2 deletions source/Makefile.Objects
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Expand Up @@ -346,7 +346,7 @@ OBJS_GINT=batch_biggrid.o\

OBJS_HAMILT=hamilt_pw.o\
hs_matrix_k.o\
hamilt_sdft_pw.o\
sto_hamilt_pw.o\
operator.o\
op_pw.o\
op_pw_exx.o\
Expand Down Expand Up @@ -443,7 +443,6 @@ OBJS_HSOLVER=diago_cg.o\
hsolver.o\
hsolver_pw.o\
hsolver_lcaopw.o\
hsolver_pw_sdft.o\
diago_iter_assist.o\
hegvd_op.o\
bpcg_kernel_op.o\
Expand Down Expand Up @@ -881,6 +880,7 @@ OBJS_SRCPW=h_ewald_pw.o\
stru_fac.o\
stru_fac_k.o\
soc.o\
sto_hsolver_pw.o\
sto_iter.o\
sto_che.o\
sto_wf.o\
Expand Down
89 changes: 45 additions & 44 deletions source/source_esolver/esolver_sdft_pw.cpp
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Expand Up @@ -7,6 +7,7 @@
#include "source_hsolver/diago_iter_assist.h"
#include "source_hsolver/diago_params.h"
#include "source_io/module_parameter/parameter.h"
#include "source_pw/module_stodft/sto_hsolver_pw.h"
#include "source_pw/module_stodft/sto_dos.h"
#include "source_pw/module_stodft/sto_elecond.h"
#include "source_pw/module_stodft/sto_forces.h"
Expand Down Expand Up @@ -100,15 +101,15 @@ void ESolver_SDFT_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)

ESolver_KS_PW<T, Device>::before_scf(ucell, istep);
delete reinterpret_cast<hamilt::HamiltPW<double>*>(this->p_hamilt);
this->p_hamilt = new hamilt::HamiltSdftPW<T, Device>(this->pelec->pot,
this->pw_wfc,
&this->kv,
&this->ppcell,
&ucell,
PARAM.globalv.npol,
&this->stoche.emin_sto,
&this->stoche.emax_sto);
this->p_hamilt_sto = static_cast<hamilt::HamiltSdftPW<T, Device>*>(this->p_hamilt);
this->p_hamilt = new StoHamiltPW<T, Device>(this->pelec->pot,
this->pw_wfc,
&this->kv,
&this->ppcell,
&ucell,
PARAM.globalv.npol,
&this->stoche.emin_sto,
&this->stoche.emax_sto);
this->p_hamilt_sto = static_cast<StoHamiltPW<T, Device>*>(this->p_hamilt);

if (istep > 0 && this->inp_->nbands_sto != 0 && this->inp_->initsto_freq > 0 && istep % this->inp_->initsto_freq == 0)
{
Expand Down Expand Up @@ -153,43 +154,43 @@ void ESolver_SDFT_PW<T, Device>::hamilt2rho_single(UnitCell& ucell, int istep, i
bool skip_charge = this->inp_->calculation == "nscf" ? true : false;

// hsolver only exists in this function
hsolver::HSolverPW_SDFT<T, Device> hsolver_pw_sdft_obj(&this->kv,
this->pw_wfc,
this->stowf,
this->stoche,
this->p_hamilt_sto,
this->inp_->calculation,
this->inp_->basis_type,
this->inp_->ks_solver,
PARAM.globalv.use_uspp,
this->inp_->nspin,
hsolver::DiagoIterAssist<T, Device>::SCF_ITER,
hsolver::DiagoIterAssist<T, Device>::PW_DIAG_NMAX,
hsolver::DiagoIterAssist<T, Device>::PW_DIAG_THR,
hsolver::DiagoIterAssist<T, Device>::need_subspace,
this->inp_->nbands,
this->inp_->diago_smooth_ethr,
this->inp_->pw_diag_ndim,
this->inp_->diag_subspace,
this->inp_->nb2d,
PARAM.globalv.ks_run,
PARAM.globalv.all_ks_run,
this->inp_->bndpar);

hsolver_pw_sdft_obj.solve(ucell,
static_cast<hamilt::Hamilt<T, Device>*>(this->p_hamilt),
*this->stp.template get_psi_t<T, Device>(),
this->stp.psi_cpu[0],
this->pelec,
this->pw_wfc,
this->stowf,
istep,
iter,
GlobalV::ofs_running,
skip_charge);
StoHSolverPW<T, Device> sto_hsolver_pw_obj(&this->kv,
this->pw_wfc,
this->stowf,
this->stoche,
this->p_hamilt_sto,
this->inp_->calculation,
this->inp_->basis_type,
this->inp_->ks_solver,
PARAM.globalv.use_uspp,
this->inp_->nspin,
hsolver::DiagoIterAssist<T, Device>::SCF_ITER,
hsolver::DiagoIterAssist<T, Device>::PW_DIAG_NMAX,
hsolver::DiagoIterAssist<T, Device>::PW_DIAG_THR,
hsolver::DiagoIterAssist<T, Device>::need_subspace,
this->inp_->nbands,
this->inp_->diago_smooth_ethr,
this->inp_->pw_diag_ndim,
this->inp_->diag_subspace,
this->inp_->nb2d,
PARAM.globalv.ks_run,
PARAM.globalv.all_ks_run,
this->inp_->bndpar);

sto_hsolver_pw_obj.solve(ucell,
static_cast<hamilt::Hamilt<T, Device>*>(this->p_hamilt),
*this->stp.template get_psi_t<T, Device>(),
this->stp.psi_cpu[0],
this->pelec,
this->pw_wfc,
this->stowf,
istep,
iter,
GlobalV::ofs_running,
skip_charge);

// set_diagethr need it
this->esolver_KS_ne = hsolver_pw_sdft_obj.stoiter.KS_ne;
this->esolver_KS_ne = sto_hsolver_pw_obj.stoiter.KS_ne;

if (PARAM.globalv.ks_run)
{
Expand Down
4 changes: 2 additions & 2 deletions source/source_esolver/esolver_sdft_pw.h
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Expand Up @@ -2,7 +2,7 @@
#define ESOLVER_SDFT_PW_H

#include "esolver_ks_pw.h"
#include "source_pw/module_stodft/hamilt_sdft_pw.h"
#include "source_pw/module_stodft/sto_hamilt_pw.h"
#include "source_pw/module_stodft/sto_che.h"
#include "source_pw/module_stodft/sto_iter.h"
#include "source_pw/module_stodft/sto_wf.h"
Expand Down Expand Up @@ -31,7 +31,7 @@ class ESolver_SDFT_PW : public ESolver_KS_PW<T, Device>
public:
Stochastic_WF<T, Device> stowf;
StoChe<Real, Device> stoche;
hamilt::HamiltSdftPW<T, Device>* p_hamilt_sto = nullptr;
StoHamiltPW<T, Device>* p_hamilt_sto = nullptr;

protected:
virtual void before_scf(UnitCell& ucell, const int istep) override;
Expand Down
1 change: 0 additions & 1 deletion source/source_hsolver/CMakeLists.txt
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Expand Up @@ -7,7 +7,6 @@ list(APPEND objects
para_lin_tf.cpp
hsolver_pw.cpp
hsolver_lcaopw.cpp
hsolver_pw_sdft.cpp
diago_iter_assist.cpp
hsolver.cpp
diago_pxxxgvx.cpp
Expand Down
84 changes: 0 additions & 84 deletions source/source_hsolver/hsolver_pw_sdft.h
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This file was deleted.

7 changes: 0 additions & 7 deletions source/source_hsolver/test/CMakeLists.txt
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Expand Up @@ -67,13 +67,6 @@ if (ENABLE_MPI)
../../source_cell/klist.cpp ../../source_cell/klist_io.cpp ../../source_cell/parallel_kpoints.cpp ../../source_cell/reciprocal_grid.cpp
)

AddTest(
TARGET MODULE_HSOLVER_sdft
LIBS parameter psi device base container
SOURCES test_hsolver_sdft.cpp ../hsolver_pw_sdft.cpp ../hsolver_pw.cpp ../diago_bpcg.cpp ../diago_dav_subspace.cpp ../diag_const_nums.cpp ../diago_iter_assist.cpp ../para_lin_tf.cpp
../../source_estate/elecstate_tools.cpp ../../source_estate/occupy.cpp ../../source_base/module_fft/fft_bundle.cpp ../../source_base/module_fft/fft_cpu.cpp
)

if(ENABLE_LCAO)
if(TARGET ELPA::ELPA)
AddTest(
Expand Down
3 changes: 2 additions & 1 deletion source/source_pw/module_stodft/CMakeLists.txt
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@@ -1,5 +1,6 @@
list(APPEND hamilt_stodft_srcs
hamilt_sdft_pw.cpp
sto_hamilt_pw.cpp
sto_hsolver_pw.cpp
sto_iter.cpp
sto_che.cpp
sto_wf.cpp
Expand Down
72 changes: 0 additions & 72 deletions source/source_pw/module_stodft/hamilt_sdft_pw.cpp
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This file was deleted.

6 changes: 3 additions & 3 deletions source/source_pw/module_stodft/sto_dos.cpp
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Expand Up @@ -25,7 +25,7 @@ Sto_DOS<FPTYPE, Device>::Sto_DOS(ModulePW::PW_Basis_K* p_wfcpw_in,
this->p_elec = p_elec_in;
this->p_psi = p_psi_in;
this->p_hamilt = p_hamilt_in;
this->p_hamilt_sto = static_cast<hamilt::HamiltSdftPW<std::complex<double>>*>(p_hamilt_in);
this->p_hamilt_sto = static_cast<StoHamiltPW<std::complex<double>>*>(p_hamilt_in);
this->p_stowf = p_stowf_in;
this->nbands_ks = p_psi_in->get_nbands();
this->nbands_sto = p_stowf_in->nchi;
Expand All @@ -51,7 +51,7 @@ void Sto_DOS<FPTYPE, Device>::decide_param(const int& dos_nche,
this->nbands_sto,
this->p_kv,
reinterpret_cast<Stochastic_WF<std::complex<FPTYPE>, Device>*>(this->p_stowf),
reinterpret_cast<hamilt::HamiltSdftPW<std::complex<FPTYPE>, Device>*>(this->p_hamilt_sto));
reinterpret_cast<StoHamiltPW<std::complex<FPTYPE>, Device>*>(this->p_hamilt_sto));
if (dos_setemax)
{
this->emax = dos_emax_ev;
Expand Down Expand Up @@ -124,7 +124,7 @@ void Sto_DOS<FPTYPE, Device>::caldos(const double sigmain, const double de, cons
p_stowf->chi0->fix_k(ik);
pchi = p_stowf->chi0->get_pointer();
}
auto hchi_norm = std::bind(&hamilt::HamiltSdftPW<std::complex<double>>::hPsi_norm,
auto hchi_norm = std::bind(&StoHamiltPW<std::complex<double>>::hPsi_norm,
p_hamilt_sto,
std::placeholders::_1,
std::placeholders::_2,
Expand Down
4 changes: 2 additions & 2 deletions source/source_pw/module_stodft/sto_dos.h
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@@ -1,7 +1,7 @@
#ifndef STO_DOS
#define STO_DOS
#include "source_estate/elecstate.h"
#include "source_pw/module_stodft/hamilt_sdft_pw.h"
#include "source_pw/module_stodft/sto_hamilt_pw.h"
#include "source_pw/module_stodft/sto_che.h"
#include "source_pw/module_stodft/sto_func.h"
#include "source_pw/module_stodft/sto_wf.h"
Expand Down Expand Up @@ -65,7 +65,7 @@ class Sto_DOS
= nullptr; ///< pointer to the stochastic wavefunctions
Sto_Func<double> stofunc; ///< functions

hamilt::HamiltSdftPW<std::complex<double>>* p_hamilt_sto = nullptr; ///< pointer to the Hamiltonian for sDFT
StoHamiltPW<std::complex<double>>* p_hamilt_sto = nullptr; ///< pointer to the Hamiltonian for sDFT
};

#endif // STO_DOS
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