fix bugs

Author: mohanchen

source/source_esolver/esolver_ks_pw.cpp

@@ -34,7 +34,7 @@
 
 #include <chrono>
 
-#include "source/source_pw/module_pwdft/setup_pot.h" // mohan add 20250929
+#include "source_pw/module_pwdft/setup_pot.h" // mohan add 20250929
 #include "source_io/ctrl_output_pw.h" // mohan add 20250927
 
 namespace ModuleESolver
@@ -257,7 +257,7 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)
     //----------------------------------------------------------
     setup_pot(istep, ucell, this->kv, this->sf, this->pelec, this->Pgrid,
               this->chr, this->locpp, this->ppcell, this->vsep_cell,
-              this->kspw_psi, this->pw_wfc, this->pw_rhod, inp);
+              this->kspw_psi, this->pw_wfc, this->pw_rhod, PARAM.inp);
 
     //----------------------------------------------------------
     //! 5) Initialize wave functions

source/source_pw/module_pwdft/setup_pot.cpp

@@ -6,6 +6,7 @@
 #include "source_lcao/module_dftu/dftu.h"
 #include "source_pw/module_pwdft/VSep_in_pw.h"
 
+template <typename T, typename Device>
 void setup_pot(const int istep, 
 		UnitCell& ucell, // unitcell 
 		const K_Vectors &kv, // kpoints
@@ -118,3 +119,36 @@ void setup_pot(const int istep,
 
     return;
 }
+
+template void setup_pot<std::complex<float>, base_device::DEVICE_CPU>(
+        const int istep,  // ionic step
+		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
+		VSep* vsep_cell, // U-1/2 method
+		psi::Psi<std::complex<float>, base_devcie::DEVICE_CPU>* kspw_psi, // electronic wave functions
+		const 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 setup_pot<std::complex<double>, base_device::DEVICE_CPU>(
+        const int istep,  // ionic step
+		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
+		VSep* vsep_cell, // U-1/2 method
+		psi::Psi<std::complex<double>, base_devcie::DEVICE_CPU>* kspw_psi, // electronic wave functions
+		const ModulePW::PW_Basis_K *pw_wfc,  // pw for wfc
+		const ModulePW::PW_Basis *pw_rhod, // pw for rhod
+		const Input_para& inp); // input parameters

source/source_pw/module_pwdft/setup_pot.h

@@ -1,7 +1,13 @@
 #ifndef SETUP_POT_H
 #define SETUP_POT_H
 
+#include "source_cell/unitcell.h"
+#include "source_cell/klist.h"
+#include "source_pw/module_pwdft/structure_factor.h"
+#include "source_estate/elecstate.h"
+#include "source_pw/module_pwdft/VL_in_pw.h"
 
+template <typename T, typename Device>
 void setup_pot(const int istep, 
 		UnitCell& ucell, // unitcell 
 		const K_Vectors &kv, // kpoints

source/source_pw/module_pwdft/stress_pw.h

@@ -1,5 +1,5 @@
-#ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_source_pw_HAMILT_PWDFT_STRESS_PW_H
-#define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_source_pw_HAMILT_PWDFT_STRESS_PW_H
+#ifndef STRESS_PW_H
+#define STRESS_PW_H
 
 #include "source_estate/elecstate.h"
 #include "source_pw/module_pwdft/VL_in_pw.h"