move set_xc_first_loop to XC_Functional

maki49 · Jul 11, 2024 · 90fdedb · 90fdedb
1 parent f88bd06
commit 90fdedb
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Showing 6 changed files with 23 additions and 23 deletions.
diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp
@@ -849,23 +849,6 @@ ModuleIO::Output_Potential ESolver_KS<T, Device>::create_Output_Potential(int it
 //! the 16th-20th functions of ESolver_KS
 //! mohan add 2024-05-12
 //------------------------------------------------------------------------------
-template <typename T, typename Device>
-void ESolver_KS<T, Device>::set_xc_first_loop(const UnitCell& ucell)
-{
-    /** In the special "two-level" calculation case,
-    the first scf iteration only calculate the functional without exact
-    exchange. but in "nscf" calculation, there is no need of "two-level"
-    method. */
-    if (ucell.atoms[0].ncpp.xc_func == "HF"
-        || ucell.atoms[0].ncpp.xc_func == "PBE0"
-        || ucell.atoms[0].ncpp.xc_func == "HSE") {
-        XC_Functional::set_xc_type("pbe");
-    }
-    else if (ucell.atoms[0].ncpp.xc_func == "SCAN0") {
-        XC_Functional::set_xc_type("scan");
-    }
-}
-
 //! This is for mixed-precision pw/LCAO basis sets.
 template class ESolver_KS<std::complex<float>, base_device::DEVICE_CPU>;
 template class ESolver_KS<std::complex<double>, base_device::DEVICE_CPU>;

diff --git a/source/module_esolver/esolver_ks.h b/source/module_esolver/esolver_ks.h
@@ -138,8 +138,6 @@ class ESolver_KS : public ESolver_FP
 		std::string basisname; //PW or LCAO
 
         void print_wfcfft(Input& inp, std::ofstream& ofs);
-
-        virtual void set_xc_first_loop(const UnitCell& ucell);
 };
 } // end of namespace
 #endif
diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
@@ -188,7 +188,7 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(Input& inp, UnitCell& ucell)
         || GlobalV::CALCULATION == "cell-relax"
         || GlobalV::CALCULATION == "md") {
         if (GlobalC::exx_info.info_global.cal_exx) {
-            this->set_xc_first_loop(ucell);
+            XC_Functional::set_xc_first_loop(ucell);
             if (GlobalC::exx_info.info_ri.real_number) {
                 this->exx_lri_double->init(MPI_COMM_WORLD, this->kv);
             }

diff --git a/source/module_esolver/esolver_ks_lcaopw.cpp b/source/module_esolver/esolver_ks_lcaopw.cpp
@@ -91,7 +91,7 @@ namespace ModuleESolver
             || GlobalV::CALCULATION == "md")
             if (GlobalC::exx_info.info_global.cal_exx)
             {
-                this->set_xc_first_loop(cell);
+                XC_Functional::set_xc_first_loop(cell);
                 this->exx_lip = std::unique_ptr<Exx_Lip<T>>(new Exx_Lip<T>(GlobalC::exx_info.info_lip,
                     cell.symm, &this->kv, this->p_wf_init, this->kspw_psi, this->pw_wfc, this->pw_rho, this->sf, &cell, this->pelec));
                 // this->exx_lip.init(GlobalC::exx_info.info_lip, cell.symm, &this->kv, this->p_wf_init, this->kspw_psi, this->pw_wfc, this->pw_rho, this->sf, &cell, this->pelec);

diff --git a/source/module_hamilt_general/module_xc/xc_functional.cpp b/source/module_hamilt_general/module_xc/xc_functional.cpp
@@ -23,6 +23,21 @@ int XC_Functional::get_func_type()
 {
     return func_type;
 }
+void XC_Functional::set_xc_first_loop(const UnitCell& ucell)
+{
+    /** In the special "two-level" calculation case,
+the first scf iteration only calculate the functional without exact
+exchange. but in "nscf" calculation, there is no need of "two-level"
+method. */
+    if (ucell.atoms[0].ncpp.xc_func == "HF"
+        || ucell.atoms[0].ncpp.xc_func == "PBE0"
+        || ucell.atoms[0].ncpp.xc_func == "HSE") {
+        XC_Functional::set_xc_type("pbe");
+    }
+    else if (ucell.atoms[0].ncpp.xc_func == "SCAN0") {
+        XC_Functional::set_xc_type("scan");
+    }
+}
 
 // The setting values of functional id according to the index in LIBXC
 // for detail, refer to https://www.tddft.org/programs/libxc/functionals/

diff --git a/source/module_hamilt_general/module_xc/xc_functional.h b/source/module_hamilt_general/module_xc/xc_functional.h
@@ -80,8 +80,12 @@ class XC_Functional
 // 4. init_func : which converts func_id into corresponding xc_func_type vector
 
 	static int get_func_type();
-	static void set_xc_type(const std::string xc_func_in);
-	static void get_hybrid_alpha(const double alpha_in);
+    static void set_xc_type(const std::string xc_func_in);
+
+    // For hybrid functional
+    static void get_hybrid_alpha(const double alpha_in);
+    /// Usually in exx caculation, the first SCF loop should be converged with PBE
+    static void set_xc_first_loop(const UnitCell& ucell);
 #ifdef USE_LIBXC
 	static void set_xc_type_libxc(const std::string xc_func_in);
 	static std::vector<xc_func_type> init_func(const int xc_polarized);