change function name

Author: mohanchen

source/source_esolver/esolver_ks_pw.cpp

@@ -392,13 +392,10 @@ void ESolver_KS_PW<T, Device>::after_scf(UnitCell& ucell, const int istep, const
     // Call 'after_scf' of ESolver_KS
     ESolver_KS<T, Device>::after_scf(ucell, istep, conv_esolver);
 
-    // Transfer data from GPU to CPU in pw basis
-    this->stp.copy_g2c(this->device);
-
     // Output quantities
     ModuleIO::ctrl_scf_pw<T, Device>(istep, ucell, this->pelec, this->chr, this->kv, this->pw_wfc,
               this->pw_rho, this->pw_rhod, this->pw_big, this->stp,
-              this->ctx, this->Pgrid, PARAM.inp);
+              this->ctx, this->device, this->Pgrid, PARAM.inp);
 
     ModuleBase::timer::tick("ESolver_KS_PW", "after_scf");
 }

source/source_esolver/esolver_ks_pw.h

@@ -60,8 +60,10 @@ class ESolver_KS_PW : public ESolver_KS<T, Device>
     // DFT-1/2 method
     VSep* vsep_cell = nullptr;
 
+    // for get_pchg and get_wf, use ctx as input of fft
     Device* ctx = {};
 
+    // for device to host data transformation
     base_device::AbacusDevice_t device = {};
 
 };

source/source_io/ctrl_output_pw.cpp

@@ -92,12 +92,16 @@ void ModuleIO::ctrl_scf_pw(const int istep,
 		const ModulePW::PW_Basis_Big *pw_big,
         Setup_Psi<T, Device> &stp,
         const Device* ctx,
+        const base_device::AbacusDevice_t &device,
         const Parallel_Grid &para_grid,
         const Input_para& inp)
 {
     ModuleBase::TITLE("ModuleIO", "ctrl_scf_pw");
     ModuleBase::timer::tick("ModuleIO", "ctrl_scf_pw");
 
+    // Transfer data from device (GPU) to host (CPU) in pw basis
+    stp.copy_d2h(device);
+
     //----------------------------------------------------------
     //! 4) Compute density of states (DOS)
     //----------------------------------------------------------
@@ -382,6 +386,7 @@ template void ModuleIO::ctrl_scf_pw<std::complex<float>, base_device::DEVICE_CPU
     const ModulePW::PW_Basis_Big *pw_big,
     Setup_Psi<std::complex<float>, base_device::DEVICE_CPU> &stp,
     const base_device::DEVICE_CPU* ctx,
+    const base_device::AbacusDevice_t &device,
     const Parallel_Grid &para_grid,
     const Input_para& inp);
 
@@ -398,6 +403,7 @@ template void ModuleIO::ctrl_scf_pw<std::complex<double>, base_device::DEVICE_CP
     const ModulePW::PW_Basis_Big *pw_big,
     Setup_Psi<std::complex<double>, base_device::DEVICE_CPU> &stp,
     const base_device::DEVICE_CPU* ctx,
+    const base_device::AbacusDevice_t &device,
     const Parallel_Grid &para_grid,
     const Input_para& inp);
 
@@ -415,6 +421,7 @@ template void ModuleIO::ctrl_scf_pw<std::complex<float>, base_device::DEVICE_GPU
     const ModulePW::PW_Basis_Big *pw_big,
     Setup_Psi<std::complex<float>, base_device::DEVICE_GPU> &stp,
     const base_device::DEVICE_GPU* ctx,
+    const base_device::AbacusDevice_t &device,
     const Parallel_Grid &para_grid,
     const Input_para& inp);
 
@@ -431,6 +438,7 @@ template void ModuleIO::ctrl_scf_pw<std::complex<double>, base_device::DEVICE_GP
     const ModulePW::PW_Basis_Big *pw_big,
     Setup_Psi<std::complex<double>, base_device::DEVICE_GPU> &stp,
     const base_device::DEVICE_GPU* ctx,
+    const base_device::AbacusDevice_t &device,
     const Parallel_Grid &para_grid,
     const Input_para& inp);
 #endif

source/source_io/ctrl_output_pw.h

@@ -31,6 +31,7 @@ void ctrl_scf_pw(const int istep,
 		const ModulePW::PW_Basis_Big *pw_big,
         Setup_Psi<T, Device> &stp,
         const Device* ctx,
+        const base_device::AbacusDevice_t &device, // mohan add 2025-10-15
         const Parallel_Grid &para_grid,
         const Input_para& inp);
 

source/source_psi/setup_psi.cpp

@@ -64,14 +64,19 @@ void Setup_Psi<T, Device>::init(hamilt::Hamilt<T, Device>* p_hamilt)
 
 // Transfer data from GPU to CPU in pw basis
 template <typename T, typename Device>
-void Setup_Psi<T, Device>::copy_g2c(base_device::AbacusDevice_t &device)
+void Setup_Psi<T, Device>::copy_d2h(const base_device::AbacusDevice_t &device)
 {
     if (device == base_device::GpuDevice)
     {
         castmem_2d_d2h_op()(this->psi_cpu[0].get_pointer() - this->psi_cpu[0].get_psi_bias(),
                             this->psi_t[0].get_pointer() - this->psi_t[0].get_psi_bias(),
                             this->psi_cpu[0].size());
     }
+	else
+	{
+       // do nothing
+	}
+    return;
 }
 
 

source/source_psi/setup_psi.h

@@ -58,8 +58,8 @@ class Setup_Psi
 
     void update_psi_d();
 
-    // Transfer data from GPU to CPU in pw basis
-    void copy_g2c(base_device::AbacusDevice_t &device);
+    // Transfer data from device to host in pw basis
+    void copy_d2h(const base_device::AbacusDevice_t &device);
 
     void clean();