prepare for PR

Author: JGHan7

source/module_rdmft/rdmft.cpp

@@ -270,7 +270,8 @@ void RDMFT<TK, TR>::update_elec(const ModuleBase::matrix& occ_number_in, const p
     // update wfc
     TK* pwfc_in = &wfc_in(0, 0, 0);
     TK* pwfc = &wfc(0, 0, 0);
-    for(int i=0; i<wfc.size(); ++i) pwfc[i] = pwfc_in[i];
+    for(int i=0; i<wfc.size(); ++i) { pwfc[i] = pwfc_in[i];
+}
 
     // update charge
     this->update_charge();
@@ -575,7 +576,8 @@ void RDMFT<TK, TR>::cal_V_XC()
 
     std::vector< std::vector<TK> > DM_XC(nk_total, std::vector<TK>(ParaV->nloc));
     std::vector< const std::vector<TK>* > DM_XC_pointer(nk_total);
-    for(int ik=0; ik<nk_total; ++ik) DM_XC_pointer[ik] = &DM_XC[ik];
+    for(int ik=0; ik<nk_total; ++ik) { DM_XC_pointer[ik] = &DM_XC[ik];
+}
 
     get_DM_XC(DM_XC);
 
@@ -918,8 +920,32 @@ void RDMFT<TK, TR>::cal_Energy(const int cal_type)
     {
         GlobalV::ofs_running << "\n\nfrom class RDMFT: \nXC_fun: " << XC_func_rdmft << std::endl;
 #ifdef __EXX
+<<<<<<< HEAD
         if( GlobalC::exx_info.info_global.cal_exx ) GlobalV::ofs_running << "alpha_power: " << alpha_power << std::endl;
 #endif
+=======
+    if( GlobalC::exx_info.info_global.cal_exx ) { std::cout << "alpha_power: " << alpha_power << std::endl;
+}
+#endif
+    std::cout << std::fixed << std::setprecision(10) 
+                << "******\nE(TV + Hartree + XC) by RDMFT:   " << E_RDMFT[3] 
+                << "\n\nE_TV_RDMFT:      " << E_RDMFT[0] 
+                << "\nE_hartree_RDMFT: " << E_RDMFT[1] 
+                << "\nExc_" << XC_func_rdmft << "_RDMFT:    " << E_RDMFT[2] 
+                << "\nE_Ewald:         " << E_Ewald
+                << "\nE_entropy(-TS):  " << E_entropy 
+                << "\nE_descf:         " << E_descf
+                << "\n\nEtotal_RDMFT:    " << Etotal 
+                << "\n\nExc_ksdft:       " << E_xc_KS 
+                << "\nE_exx_ksdft:     " << E_exx_KS 
+                <<"\n******\n\n" << std::endl;
+
+    std::cout << "\netxc:  " << etxc << "\nvtxc:  " << vtxc << "\n";
+    std::cout << "\nE_deband_KS:  " << E_deband_KS << "\nE_deband_harris_KS:  " << E_deband_harris_KS << "\n\n" << std::endl;
+
+    if( true )
+    {
+>>>>>>> b90f546a585302ec9060e3a318d10f80e069dd1e
         // GlobalV::ofs_running << std::setprecision(12);
         // GlobalV::ofs_running << std::setiosflags(std::ios::right);
         GlobalV::ofs_running << std::fixed << std::setprecision(10)
@@ -954,7 +980,8 @@ double RDMFT<TK, TR>::run(ModuleBase::matrix& E_gradient_occNum, psi::Psi<TK>& E
 
     TK* pwfc = &occNum_HamiltWfc(0, 0, 0);
     TK* pwfc_out = &E_gradient_wfc(0, 0, 0);
-    for(int i=0; i<wfc.size(); ++i) pwfc_out[i] = pwfc[i];
+    for(int i=0; i<wfc.size(); ++i) { pwfc_out[i] = pwfc[i];
+}
 
     // test
     // rdmft::printMatrix_pointer(E_gradient_occNum.nr, E_gradient_occNum.nc, &E_gradient_occNum(0, 0), "E_gradient_occNum");

source/module_rdmft/rdmft_tools.h

@@ -60,7 +60,8 @@ void printMatrix_pointer(int M, int N, const TK* matrixA, std::string nameA)
     {
         for(int j=0; j<N; ++j)
         {
-            if( j%5 == 0 ) std::cout << "\n";
+            if( j%5 == 0 ) { std::cout << "\n";
+}
             std::cout << *(matrixA+i*N+j) << " ";
         }
         std::cout << "\n";
@@ -77,7 +78,8 @@ void printMatrix_vector(int M, int N, const std::vector<TK>& matrixA, std::strin
     {
         for(int j=0; j<N; ++j)
         {
-            if( j%5 == 0 ) std::cout << "\n";
+            if( j%5 == 0 ) { std::cout << "\n";
+}
             std::cout << matrixA[i*N+j] << " ";
         }
         std::cout << "\n\n";
@@ -94,7 +96,8 @@ double occNum_func(double eta, int symbol = 0, const std::string XC_func_rdmft =
 template <typename TK>
 void set_zero_vector(std::vector<TK>& HK)
 {
-    for(int i=0; i<HK.size(); ++i) HK[i] = 0.0;
+    for(int i=0; i<HK.size(); ++i) { HK[i] = 0.0;
+}
 }
 
 
@@ -115,7 +118,8 @@ template <typename TK>
 void conj_psi(psi::Psi<TK>& wfc)
 {
     TK* pwfc = &wfc(0, 0, 0);
-    for(int i=0; i<wfc.size(); ++i) pwfc[i] = std::conj( pwfc[i] );
+    for(int i=0; i<wfc.size(); ++i) { pwfc[i] = std::conj( pwfc[i] );
+}
 }