minor fixes

maki49 · Jul 2, 2024 · 72e1c1b · 72e1c1b
1 parent 679ae11
commit 72e1c1b
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Showing 5 changed files with 16 additions and 20 deletions.
diff --git a/source/module_esolver/esolver.cpp b/source/module_esolver/esolver.cpp
@@ -50,7 +50,7 @@ std::string determine_type(void)
             esolver_type = "ksdft_lip";
 		}
 #else
-		ModuleBase::WARNING_QUIT("ESolver", "LCAO basis type must be compiled with __LCAO");
+		ModuleBase::WARNING_QUIT("ESolver", "Calculation involving numerical orbitals must be compiled with __LCAO");
 #endif
 	}
 	else if (GlobalV::BASIS_TYPE == "lcao")
@@ -65,7 +65,7 @@ std::string determine_type(void)
 			esolver_type = "ksdft_lcao";
 		}
 #else
-		ModuleBase::WARNING_QUIT("ESolver", "LCAO basis type must be compiled with __LCAO");
+		ModuleBase::WARNING_QUIT("ESolver", "Calculation involving numerical orbitals must be compiled with __LCAO");
 #endif
 	}
 

diff --git a/source/module_esolver/esolver_ks_lip.cpp b/source/module_esolver/esolver_ks_lip.cpp
@@ -51,12 +51,12 @@ namespace ModuleESolver
     }
 
     template <typename T>
-    void ESolver_KS_LIP<T>::init_hsolver()
+    void ESolver_KS_LIP<T>::allocate_hsolver()
     {
         this->phsol = new hsolver::HSolverLIP<T>(this->pw_wfc);
     }
     template <typename T>
-    void ESolver_KS_LIP<T>::delete_hsolver()
+    void ESolver_KS_LIP<T>::deallocate_hsolver()
     {
         if (this->phsol != nullptr)
         {
@@ -113,7 +113,7 @@ namespace ModuleESolver
         }
         else
         {
-            ModuleBase::WARNING_QUIT("ESolver_KS_PW", "HSolver has not been initialed!");
+            ModuleBase::WARNING_QUIT("ESolver_KS_LIP", "HSolver has not been allocated.");
         }
         // add exx
 #ifdef __LCAO

diff --git a/source/module_esolver/esolver_ks_lip.h b/source/module_esolver/esolver_ks_lip.h
@@ -1,6 +1,6 @@
 #ifndef ESOLVER_KS_LIP_H
 #define ESOLVER_KS_LIP_H
-#include "./esolver_ks_pw.h"
+#include "module_esolver/esolver_ks_pw.h"
 #include "module_hsolver/hsolver_lip.h"
 namespace ModuleESolver
 {
@@ -21,8 +21,8 @@ namespace ModuleESolver
 
     protected:
 
-        virtual void init_hsolver() override;
-        virtual void delete_hsolver() override;
+        virtual void allocate_hsolver() override;
+        virtual void deallocate_hsolver() override;
 
     };
 } // namespace ModuleESolver

diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp
@@ -68,7 +68,7 @@ template <typename T, typename Device>
 ESolver_KS_PW<T, Device>::~ESolver_KS_PW()
 {
     // delete HSolver and ElecState
-    this->delete_hsolver();
+    this->deallocate_hsolver();
     if (this->pelec != nullptr)
     {
         delete reinterpret_cast<elecstate::ElecStatePW<T, Device>*>(this->pelec);
@@ -161,7 +161,7 @@ void ESolver_KS_PW<T, Device>::before_all_runners(Input& inp, UnitCell& ucell)
     // 2) initialize HSolver
     if (this->phsol == nullptr)
     {
-        this->init_hsolver();
+        this->allocate_hsolver();
     }
 
     // 3) initialize ElecState,
@@ -221,18 +221,14 @@ void ESolver_KS_PW<T, Device>::before_all_runners(Input& inp, UnitCell& ucell)
     }
 }
 template <typename T, typename Device>
-void ESolver_KS_PW<T, Device>::init_hsolver()
+void ESolver_KS_PW<T, Device>::allocate_hsolver()
 {
     this->phsol = new hsolver::HSolverPW<T, Device>(this->pw_wfc, &this->wf);
 }
 template <typename T, typename Device>
-void ESolver_KS_PW<T, Device>::delete_hsolver()
+void ESolver_KS_PW<T, Device>::deallocate_hsolver()
 {
-    if (this->phsol != nullptr)
-    {
-        delete reinterpret_cast<hsolver::HSolverPW<T, Device>*>(this->phsol);
-        this->phsol = nullptr;
-    }
+    delete reinterpret_cast<hsolver::HSolverPW<T, Device>*>(this->phsol);
 }
 template <typename T, typename Device>
 void ESolver_KS_PW<T, Device>::init_after_vc(Input& inp, UnitCell& ucell)
@@ -266,7 +262,7 @@ void ESolver_KS_PW<T, Device>::init_after_vc(Input& inp, UnitCell& ucell)
         this->pw_wfc->collect_local_pw(inp.erf_ecut, inp.erf_height, inp.erf_sigma);
 
         delete this->phsol;
-        this->init_hsolver();
+        this->allocate_hsolver();
 
         delete this->pelec;
         this->pelec = new elecstate::ElecStatePW<T, Device>(this->pw_wfc,

diff --git a/source/module_esolver/esolver_ks_pw.h b/source/module_esolver/esolver_ks_pw.h
@@ -56,8 +56,8 @@ class ESolver_KS_PW : public ESolver_KS<T, Device>
     // Init Global class
     void Init_GlobalC(Input& inp, UnitCell& ucell, pseudopot_cell_vnl& ppcell);
 
-    virtual void init_hsolver();
-    virtual void delete_hsolver();
+    virtual void allocate_hsolver();
+    virtual void deallocate_hsolver();
 
     //! hide the psi in ESolver_KS for tmp use
     psi::Psi<std::complex<double>, base_device::DEVICE_CPU>* psi = nullptr;