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Refactor: Remove obsolete cross-device copy constructor in HamiltPW #7418

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Merged
mohanchen merged 2 commits into from
Jun 1, 2026
+44 −123
Merged

Refactor: Remove obsolete cross-device copy constructor in HamiltPW #7418

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b22bdca
Remove obsolete cross-device copy constructor in HamiltPW
AsTonyshment Jun 1, 2026
27492dc
Delete corresponding .h code
AsTonyshment Jun 1, 2026
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137 changes: 31 additions & 106 deletions source/source_pw/module_pwdft/hamilt_pw.cpp
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Original file line number Diff line number Diff line change
@@ -1,17 +1,16 @@
#include "hamilt_pw.h"

#include "source_io/module_parameter/parameter.h"
#include "source_base/global_function.h"
#include "source_base/global_variable.h"
#include "source_base/parallel_reduce.h"

#include "op_pw_veff.h"
#include "op_pw_ekin.h"
#include "op_pw_exx.h"
#include "op_pw_meta.h"
#include "op_pw_nl.h"
#include "op_pw_proj.h"
#include "op_pw_exx.h"
#include "op_pw_veff.h"
#include "source_base/global_function.h"
#include "source_base/global_variable.h"
#include "source_base/parallel_reduce.h"
#include "source_hamilt/module_xc/exx_info.h" // use GlobalC::exx_info
#include "source_io/module_parameter/parameter.h"

namespace hamilt
{
Expand All @@ -22,7 +21,8 @@ HamiltPW<T, Device>::HamiltPW(elecstate::Potential* pot_in,
K_Vectors* pkv,
pseudopot_cell_vnl* nlpp,
Plus_U* p_dftu, // mohan add 2025-11-06
const UnitCell* ucell): ucell(ucell)
const UnitCell* ucell)
: ucell(ucell)
{
this->classname = "HamiltPW";
this->ppcell = nlpp;
Expand All @@ -39,7 +39,7 @@ HamiltPW<T, Device>::HamiltPW(elecstate::Potential* pot_in,
// Operator<double>* ekinetic = new Ekinetic<OperatorLCAO<double>>
Operator<T, Device>* ekinetic
= new Ekinetic<OperatorPW<T, Device>>(tpiba2, gk2, wfc_basis->nks, wfc_basis->npwk_max);
if(this->ops == nullptr)
if (this->ops == nullptr)
{
this->ops = ekinetic;
}
Expand All @@ -59,7 +59,7 @@ HamiltPW<T, Device>::HamiltPW(elecstate::Potential* pot_in,
{
pot_register_in.push_back("hartree");
}
//no variable can choose xc, maybe it is necessary
// no variable can choose xc, maybe it is necessary
pot_register_in.push_back("xc");
if (PARAM.inp.imp_sol)
{
Expand All @@ -78,20 +78,21 @@ HamiltPW<T, Device>::HamiltPW(elecstate::Potential* pot_in,
pot_register_in.push_back("ml_exx");
}
// DFT-1/2
if (PARAM.inp.dfthalf_type == 1) {
if (PARAM.inp.dfthalf_type == 1)
{
pot_register_in.push_back("dfthalf");
}
//only Potential is not empty, Veff and Meta are available
if(pot_register_in.size()>0)
// only Potential is not empty, Veff and Meta are available
if (pot_register_in.size() > 0)
{
//register Potential by gathered operator
// register Potential by gathered operator
pot_in->pot_register(pot_register_in);
Operator<T, Device>* veff = new Veff<OperatorPW<T, Device>>(isk,
pot_in->get_veff_smooth_data<Real>(),
pot_in->get_veff_smooth().nr,
pot_in->get_veff_smooth().nc,
wfc_basis);
if(this->ops == nullptr)
if (this->ops == nullptr)
{
this->ops = veff;
}
Expand All @@ -110,9 +111,8 @@ HamiltPW<T, Device>::HamiltPW(elecstate::Potential* pot_in,
}
if (PARAM.inp.vnl_in_h)
{
Operator<T, Device>* nonlocal
= new Nonlocal<OperatorPW<T, Device>>(isk, this->ppcell, ucell, wfc_basis);
if(this->ops == nullptr)
Operator<T, Device>* nonlocal = new Nonlocal<OperatorPW<T, Device>>(isk, this->ppcell, ucell, wfc_basis);
if (this->ops == nullptr)
{
this->ops = nonlocal;
}
Expand All @@ -121,11 +121,13 @@ HamiltPW<T, Device>::HamiltPW(elecstate::Potential* pot_in,
this->ops->add(nonlocal);
}
}
if(PARAM.inp.sc_mag_switch || PARAM.inp.dft_plus_u)
if (PARAM.inp.sc_mag_switch || PARAM.inp.dft_plus_u)
{
Operator<T, Device>* onsite_proj
= new OnsiteProj<OperatorPW<T, Device>>(isk, ucell, p_dftu,
PARAM.inp.sc_mag_switch, (PARAM.inp.dft_plus_u>0));
Operator<T, Device>* onsite_proj = new OnsiteProj<OperatorPW<T, Device>>(isk,
ucell,
p_dftu,
PARAM.inp.sc_mag_switch,
(PARAM.inp.dft_plus_u > 0));
this->ops->add(onsite_proj);
}
if (GlobalC::exx_info.info_global.cal_exx)
Expand All @@ -144,97 +146,21 @@ HamiltPW<T, Device>::HamiltPW(elecstate::Potential* pot_in,
return;
}

template<typename T, typename Device>
template <typename T, typename Device>
HamiltPW<T, Device>::~HamiltPW()
{
if(this->ops!= nullptr)
if (this->ops != nullptr)
{
delete this->ops;
}
}

template<typename T, typename Device>
template <typename T, typename Device>
void HamiltPW<T, Device>::updateHk(const int ik)
{
ModuleBase::TITLE("HamiltPW","updateHk");
ModuleBase::TITLE("HamiltPW", "updateHk");
this->ops->init(ik);
ModuleBase::TITLE("HamiltPW","updateHk");
}

template<typename T, typename Device>
template<typename T_in, typename Device_in>
HamiltPW<T, Device>::HamiltPW(const HamiltPW<T_in, Device_in> *hamilt)
{
this->classname = hamilt->classname;
this->ppcell = hamilt->ppcell;
this->qq_nt = hamilt->qq_nt;
this->qq_so = hamilt->qq_so;
this->vkb = hamilt->vkb;
OperatorPW<std::complex<T_in>, Device_in> * node =
reinterpret_cast<OperatorPW<std::complex<T_in>, Device_in> *>(hamilt->ops);

while(node != nullptr) {
if (node->classname == "Ekinetic") {
Operator<T, Device>* ekinetic =
new Ekinetic<OperatorPW<T, Device>>(
reinterpret_cast<const Ekinetic<OperatorPW<T_in, Device_in>>*>(node));
if(this->ops == nullptr) {
this->ops = ekinetic;
}
else {
this->ops->add(ekinetic);
}
// this->ops = reinterpret_cast<Operator<T, Device>*>(node);
}
else if (node->classname == "Nonlocal") {
Operator<T, Device>* nonlocal =
new Nonlocal<OperatorPW<T, Device>>(
reinterpret_cast<const Nonlocal<OperatorPW<T_in, Device_in>>*>(node));
if(this->ops == nullptr) {
this->ops = nonlocal;
}
else {
this->ops->add(nonlocal);
}
}
else if (node->classname == "Veff") {
Operator<T, Device>* veff =
new Veff<OperatorPW<T, Device>>(
reinterpret_cast<const Veff<OperatorPW<T_in, Device_in>>*>(node));
if(this->ops == nullptr) {
this->ops = veff;
}
else {
this->ops->add(veff);
}
}
else if (node->classname == "Meta") {
Operator<T, Device>* meta =
new Meta<OperatorPW<T, Device>>(
reinterpret_cast<const Meta<OperatorPW<T_in, Device_in>>*>(node));
if(this->ops == nullptr) {
this->ops = meta;
}
else {
this->ops->add(meta);
}
}
else if (node->classname == "OnsiteProj") {
Operator<T, Device>* onsite_proj =
new OnsiteProj<OperatorPW<T, Device>>(
reinterpret_cast<const OnsiteProj<OperatorPW<T_in, Device_in>>*>(node));
if(this->ops == nullptr) {
this->ops = onsite_proj;
}
else {
this->ops->add(onsite_proj);
}
}
else {
ModuleBase::WARNING_QUIT("HamiltPW", "Unrecognized Operator type!");
}
node = reinterpret_cast<OperatorPW<std::complex<T_in>, Device_in> *>(node->next_op);
}
ModuleBase::TITLE("HamiltPW", "updateHk");
}

// This routine applies the S matrix to m wavefunctions psi and puts
Expand Down Expand Up @@ -390,8 +316,8 @@ void HamiltPW<T, Device>::sPsi(const T* psi_in, // psi
}
}

template<typename T, typename Device>
void HamiltPW<T, Device>::set_exx_helper(Exx_Helper<T, Device> &exx_helper)
template <typename T, typename Device>
void HamiltPW<T, Device>::set_exx_helper(Exx_Helper<T, Device>& exx_helper)
{
auto op = this->ops;
while (op != nullptr)
Expand All @@ -400,7 +326,6 @@ void HamiltPW<T, Device>::set_exx_helper(Exx_Helper<T, Device> &exx_helper)
{
exx_helper.op_exx = reinterpret_cast<OperatorEXXPW<T, Device>*>(op);
exx_helper.set_op();

}
op = op->next_op;
}
Expand Down
30 changes: 13 additions & 17 deletions source/source_pw/module_pwdft/hamilt_pw.h
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Original file line number Diff line number Diff line change
@@ -1,15 +1,15 @@
#ifndef HAMILTPW_H
#define HAMILTPW_H

#include "source_base/kernels/math_kernel_op.h"
#include "source_base/macros.h"
#include "source_cell/klist.h"
#include "source_estate/module_pot/potential_new.h"
#include "source_esolver/esolver_ks_pw.h"
#include "source_estate/module_pot/potential_new.h"
#include "source_hamilt/hamilt.h"
#include "source_pw/module_pwdft/vnl_pw.h"
#include "source_base/kernels/math_kernel_op.h"
#include "source_pw/module_pwdft/exx_helper.h"
#include "source_lcao/module_dftu/dftu.h" // mohan add 2025-11-06
#include "source_pw/module_pwdft/exx_helper.h"
#include "source_pw/module_pwdft/vnl_pw.h"

namespace hamilt
{
Expand All @@ -18,22 +18,18 @@ template <typename T, typename Device = base_device::DEVICE_CPU>
class HamiltPW : public Hamilt<T, Device>
{
private:
// Note GetTypeReal<T>::type will
// return T if T is real type(float, double),
// Note GetTypeReal<T>::type will
// return T if T is real type(float, double),
// otherwise return the real type of T(complex<float>, std::complex<double>)
using Real = typename GetTypeReal<T>::type;

public:

HamiltPW(elecstate::Potential* pot_in,
ModulePW::PW_Basis_K* wfc_basis,
K_Vectors* p_kv,
pseudopot_cell_vnl* nlpp,
Plus_U *p_dftu, // mohan add 2025-11-06
const UnitCell* ucell);

template<typename T_in, typename Device_in = Device>
explicit HamiltPW(const HamiltPW<T_in, Device_in>* hamilt);
HamiltPW(elecstate::Potential* pot_in,
ModulePW::PW_Basis_K* wfc_basis,
K_Vectors* p_kv,
pseudopot_cell_vnl* nlpp,
Plus_U* p_dftu, // mohan add 2025-11-06
const UnitCell* ucell);

~HamiltPW();

Expand All @@ -49,7 +45,7 @@ class HamiltPW : public Hamilt<T, Device>

void set_exx_helper(Exx_Helper<T, Device>& exx_helper_in);

protected:
protected:
// used in sPhi, which are calculated in hPsi or sPhi
const pseudopot_cell_vnl* ppcell = nullptr;
const UnitCell* const ucell = nullptr;
Expand Down
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