Merge branch 'develop' into ppcg

Author: cheerly-pku

source/source_esolver/esolver_ks_pw.cpp

@@ -279,7 +279,9 @@ void ESolver_KS_PW<T, Device>::after_scf(UnitCell& ucell, const int istep, const
     // Calculate kinetic energy density tau for ELF if needed
     if (PARAM.inp.out_elf[0] > 0)
     {
-        this->pelec->cal_tau(*(this->stp.psi_cpu));
+        auto* elec_pw = static_cast<elecstate::ElecStatePW<T, Device>*>(this->pelec);
+        auto& psi = *this->stp.template get_psi_t<T, Device>();
+        elec_pw->cal_tau(psi);
     }
 
     ESolver_KS::after_scf(ucell, istep, conv_esolver);

source/source_main/driver_run.cpp

@@ -124,13 +124,6 @@ void Driver::init_hardware()
 #endif
 
 #ifdef __DSP
-    if (GlobalV::NPROC > PARAM.inp.kpar && GlobalV::NPROC > PARAM.globalv.kpar_lcao)
-    {
-        ModuleBase::WARNING_QUIT(
-            "Driver::init_hardware",
-            "Number of processors must be equal to KPAR for DSP hardware initialization."
-        );
-    }
     std::cout << " ** Initializing DSP Hardware..." << std::endl;
     mtfunc::dspInitHandle(GlobalV::MY_RANK % PARAM.inp.dsp_count);
 #endif

source/source_pw/module_pwdft/hamilt_pw.cpp

@@ -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
 {
@@ -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;
@@ -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;
         }
@@ -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)
         {
@@ -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;
             }
@@ -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;
         }
@@ -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)
@@ -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
@@ -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)
@@ -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;
     }

source/source_pw/module_pwdft/hamilt_pw.h

@@ -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
 {
@@ -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();
 
@@ -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;