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Author: JGHan7

source/module_esolver/esolver_ks_lcao.cpp

@@ -64,7 +64,6 @@
 
 // test RDMFT
 #include "module_rdmft/rdmft.h"
-#include "module_elecstate/module_dm/cal_dm_psi.h"  //temp ,delete
 #include <iostream>
 
 namespace ModuleESolver

source/module_hamilt_general/module_xc/xc_functional.cpp

@@ -235,14 +235,6 @@ void XC_Functional::set_xc_type(const std::string xc_func_in)
         func_type = 4;
         use_libxc = true;
     }
-    // just for test BLYP in libxc, added by jghan, 2024-10-22
-    else if( xc_func == "BLYP_LIBXC")
-    {
-        func_id.push_back(XC_GGA_X_B88);    // complete B88_X, id=106
-        func_id.push_back(XC_GGA_C_LYP);    // complete LYP_C, id=131
-        func_type = 2;
-        use_libxc = true;
-    }
     else if( xc_func == "BLYP_LR")
     {   
         // BLYP_XC_lr = -BLYP_XC_sr + BLYP_XC, the realization of it is in v_xc_libxc() function, xc_functional_libxc_vxc.cpp

source/module_rdmft/rdmft_tools.cpp

@@ -19,6 +19,7 @@
 #include <complex>
 #include <fstream>
 #include <sstream>
+#include <cassert>
 
 
 namespace rdmft
@@ -168,22 +169,20 @@ double occNum_func(const double eta, const int symbol, const std::string XC_func
     // else if( XC_func_rdmft == "muller" ) alpha = 0.5;
     // else if( XC_func_rdmft == "power" || XC_func_rdmft == "wp22" || XC_func_rdmft == "cwp22" ) ;
     // else alpha = 1.0;
-    if( XC_func_rdmft == "power" || XC_func_rdmft == "wp22" || XC_func_rdmft == "cwp22" ) { ;
-    } else if( XC_func_rdmft == "muller" ) { alpha = 0.5;
-    } else { alpha = 1.0;
-}
+    if( XC_func_rdmft == "power" || XC_func_rdmft == "wp22" || XC_func_rdmft == "cwp22" ) { ; }
+    else if( XC_func_rdmft == "muller" ) { alpha = 0.5; }
+    else { alpha = 1.0; }
+
+    assert(symbol <= 5);
 
     if( symbol==0 ) { return eta;
     } else if ( symbol==1 ) { return 0.5*eta;
     } else if ( symbol==2 ) { return std::pow(eta, alpha);
     } else if ( symbol==3 ) { return 0.5*std::pow(eta, alpha);
     } else if ( symbol==4 ) { return alpha*std::pow(eta, alpha-1.0);
     } else if ( symbol==5 ) { return 1.0;
-    } else 
-    {
-        std::cout << "\n!!!!!!\nThere may be some errors when calling wg_fun()\n!!!!!!\n";
-        return eta ;
     }
+    
 }