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Author: JGHan7

source/module_rdmft/rdmft.h

@@ -88,6 +88,11 @@ class RDMFT
     // Or we can use rdmft_solver.wfc/occ_number directly when optimizing, so that the update_elec() function does not require parameters.
     void update_elec(const ModuleBase::matrix& occ_number_in, const psi::Psi<TK>& wfc_in, const Charge* charge_in = nullptr);
 
+    //! get the gradient of total energy with respect to occupation number and wfc respectively
+    double cal_E_grad_wfc_occ_num();
+
+    void cal_Energy(const int cal_type = 1);
+
     //! update occ_number for optimization algorithms that depend on Hamilton
     void update_occNumber(const ModuleBase::matrix& occ_number_in);
 
@@ -110,10 +115,6 @@ class RDMFT
     //! construct V_XC based on different XC_functional( i.e. RDMFT class member XC_func_rdmft)
     void cal_V_XC();
 
-    double cal_E_grad_wfc_occ_num();
-
-    void cal_Energy(const int cal_type = 1);
-
     //! get the total Hamilton in k-space
     void cal_Hk_Hpsi();