Refactor: refactor paw code in hsolver-pw

source/module_hsolver/CMakeLists.txt

@@ -4,6 +4,7 @@ list(APPEND objects
     diago_david.cpp
     diago_dav_subspace.cpp
     diago_bpcg.cpp
+    pawcode_in_hsolverpw.cpp
     hsolver_pw.cpp
     hsolver_lcaopw.cpp
     hsolver_pw_sdft.cpp

source/module_hsolver/hsolver_pw.cpp

@@ -21,76 +21,16 @@
 #ifdef USE_PAW
 #include "module_cell/module_paw/paw_cell.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
-// #include "module_base/parallel_global.h" // for MPI
-// #include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h"
 #endif
+
 namespace hsolver
 {
 
 #ifdef USE_PAW
-template <typename T, typename Device>
-void HSolverPW<T, Device>::paw_func_in_kloop(const int ik)
-{
-    if (this->use_paw)
-    {
-        const int npw = this->wfc_basis->npwk[ik];
-        ModuleBase::Vector3<double>* _gk = new ModuleBase::Vector3<double>[npw];
-        for (int ig = 0; ig < npw; ig++)
-        {
-            _gk[ig] = this->wfc_basis->getgpluskcar(ik, ig);
-        }
-
-        std::vector<double> kpt(3, 0);
-        kpt[0] = this->wfc_basis->kvec_c[ik].x;
-        kpt[1] = this->wfc_basis->kvec_c[ik].y;
-        kpt[2] = this->wfc_basis->kvec_c[ik].z;
-
-        double** kpg;
-        double** gcar;
-        kpg = new double*[npw];
-        gcar = new double*[npw];
-        for (int ipw = 0; ipw < npw; ipw++)
-        {
-            kpg[ipw] = new double[3];
-            kpg[ipw][0] = _gk[ipw].x;
-            kpg[ipw][1] = _gk[ipw].y;
-            kpg[ipw][2] = _gk[ipw].z;
-
-            gcar[ipw] = new double[3];
-            gcar[ipw][0] = this->wfc_basis->getgcar(ik, ipw).x;
-            gcar[ipw][1] = this->wfc_basis->getgcar(ik, ipw).y;
-            gcar[ipw][2] = this->wfc_basis->getgcar(ik, ipw).z;
-        }
-
-        GlobalC::paw_cell.set_paw_k(npw,
-                                    wfc_basis->npwk_max,
-                                    kpt.data(),
-                                    this->wfc_basis->get_ig2ix(ik).data(),
-                                    this->wfc_basis->get_ig2iy(ik).data(),
-                                    this->wfc_basis->get_ig2iz(ik).data(),
-                                    (const double**)kpg,
-                                    GlobalC::ucell.tpiba,
-                                    (const double**)gcar);
-
-        std::vector<double>().swap(kpt);
-        for (int ipw = 0; ipw < npw; ipw++)
-        {
-            delete[] kpg[ipw];
-            delete[] gcar[ipw];
-        }
-        delete[] kpg;
-        delete[] gcar;
-
-        GlobalC::paw_cell.get_vkb();
-
-        GlobalC::paw_cell.set_currentk(ik);
-    }
-}
-
 template <typename T, typename Device>
 void HSolverPW<T, Device>::call_paw_cell_set_currentk(const int ik)
 {
-    if (this->use_paw)
+    if (PARAM.inp.use_paw)
     {
         GlobalC::paw_cell.set_currentk(ik);
     }
@@ -99,7 +39,7 @@ void HSolverPW<T, Device>::call_paw_cell_set_currentk(const int ik)
 template <typename T, typename Device>
 void HSolverPW<T, Device>::paw_func_after_kloop(psi::Psi<T, Device>& psi, elecstate::ElecState* pes)
 {
-    if (this->use_paw)
+    if (PARAM.inp.use_paw)
     {
         if (typeid(Real) != typeid(double))
         {
@@ -204,9 +144,9 @@ void HSolverPW<T, Device>::paw_func_after_kloop(psi::Psi<T, Device>& psi, elecst
         GlobalC::paw_cell.get_nhat(pes->charge->nhat, nhatgr);
     }
 }
-
 #endif
 
+
 template <typename T, typename Device>
 void HSolverPW<T, Device>::cal_ethr_band(const double& wk,
                                          const double* wg,
@@ -283,7 +223,7 @@ void HSolverPW<T, Device>::solve(hamilt::Hamilt<T, Device>* pHamilt,
         pHamilt->updateHk(ik);
 
 #ifdef USE_PAW
-        this->paw_func_in_kloop(ik);
+        this->paw_func_in_kloop(ik, this->wfc_basis);
 #endif
 
         /// update psi pointer for each k point

source/module_hsolver/hsolver_pw.h

@@ -88,7 +88,7 @@ class HSolverPW
     std::vector<double> ethr_band;
 
 #ifdef USE_PAW
-    void paw_func_in_kloop(const int ik);
+    void paw_func_in_kloop(const int ik, ModulePW::PW_Basis_K* wfc_basis);
 
     void call_paw_cell_set_currentk(const int ik);
 

source/module_hsolver/pawcode_in_hsolverpw.cpp

@@ -0,0 +1,89 @@
+#include "hsolver_pw.h"
+
+// #include "pawcode_in_hsolverpw.h"
+
+#include "module_base/global_variable.h"
+#include "module_base/timer.h"
+#include "module_base/tool_quit.h"
+#include "module_elecstate/elecstate_pw.h"
+#include "module_hamilt_general/hamilt.h"
+#include "module_hamilt_pw/hamilt_pwdft/wavefunc.h"
+#include "module_parameter/parameter.h"
+#include "module_psi/psi.h"
+
+#include <algorithm>
+#include <vector>
+
+#ifdef USE_PAW
+#include "module_cell/module_paw/paw_cell.h"
+#include "module_hamilt_pw/hamilt_pwdft/global.h"
+#endif
+
+#ifdef USE_PAW
+
+namespace hsolver
+{
+
+template <typename T, typename Device>
+void HSolverPW<T, Device>::paw_func_in_kloop(const int ik, ModulePW::PW_Basis_K* wfc_basis)
+{
+    if (PARAM.inp.use_paw)
+    {
+        const int npw = this->wfc_basis->npwk[ik];
+        ModuleBase::Vector3<double>* _gk = new ModuleBase::Vector3<double>[npw];
+        for (int ig = 0; ig < npw; ig++)
+        {
+            _gk[ig] = this->wfc_basis->getgpluskcar(ik, ig);
+        }
+
+        std::vector<double> kpt(3, 0);
+        kpt[0] = this->wfc_basis->kvec_c[ik].x;
+        kpt[1] = this->wfc_basis->kvec_c[ik].y;
+        kpt[2] = this->wfc_basis->kvec_c[ik].z;
+
+        double** kpg;
+        double** gcar;
+        kpg = new double*[npw];
+        gcar = new double*[npw];
+        for (int ipw = 0; ipw < npw; ipw++)
+        {
+            kpg[ipw] = new double[3];
+            kpg[ipw][0] = _gk[ipw].x;
+            kpg[ipw][1] = _gk[ipw].y;
+            kpg[ipw][2] = _gk[ipw].z;
+
+            gcar[ipw] = new double[3];
+            gcar[ipw][0] = this->wfc_basis->getgcar(ik, ipw).x;
+            gcar[ipw][1] = this->wfc_basis->getgcar(ik, ipw).y;
+            gcar[ipw][2] = this->wfc_basis->getgcar(ik, ipw).z;
+        }
+
+        GlobalC::paw_cell.set_paw_k(npw,
+                                    wfc_basis->npwk_max,
+                                    kpt.data(),
+                                    this->wfc_basis->get_ig2ix(ik).data(),
+                                    this->wfc_basis->get_ig2iy(ik).data(),
+                                    this->wfc_basis->get_ig2iz(ik).data(),
+                                    (const double**)kpg,
+                                    GlobalC::ucell.tpiba,
+                                    (const double**)gcar);
+
+        std::vector<double>().swap(kpt);
+        for (int ipw = 0; ipw < npw; ipw++)
+        {
+            delete[] kpg[ipw];
+            delete[] gcar[ipw];
+        }
+        delete[] kpg;
+        delete[] gcar;
+
+        GlobalC::paw_cell.get_vkb();
+
+        GlobalC::paw_cell.set_currentk(ik);
+    }
+}
+
+
+} // namespace hsolver
+
+#endif

source/module_hsolver/pawcode_in_hsolverpw.h

@@ -0,0 +1,27 @@
+// #ifndef PAW_CODE_IN_HSOLVER
+// #define PAW_CODE_IN_HSOLVER
+
+// #include "module_base/global_variable.h"
+// #include "module_base/timer.h"
+// #include "module_base/tool_quit.h"
+// #include "module_elecstate/elecstate_pw.h"
+// #include "module_hamilt_general/hamilt.h"
+// #include "module_hamilt_pw/hamilt_pwdft/wavefunc.h"
+// #include "module_parameter/parameter.h"
+// #include "module_psi/psi.h"
+// #include "module_base/macros.h"
+// #include "module_basis/module_pw/pw_basis_k.h"
+// #include "module_hamilt_pw/hamilt_pwdft/wavefunc.h"
+
+// #ifdef USE_PAW
+
+// namespace hsolver
+// {
+
+// void paw_func_in_kloop(const int ik, ModulePW::PW_Basis_K* wfc_basis);
+
+// }
+
+// #endif
+
+// #endif