Merge pull request #160 from 1041176461/develop

modify RPBE to PBE_R corresponding to revPBE functional

Author: dyzheng

source/module_xc/xc_funcs.h

@@ -10,7 +10,7 @@
 #define  XC_GGA_X_PW91                  109  /*Perdew & Wang 91                                                      */
 #define  XC_GGA_X_OPTX                  110  /*Handy & Cohen OPTX 01                                                 */
 #define  XC_GGA_X_PBE_SOL               116  /* Perdew, Burke & Ernzerhof exchange (solids)                          */
-#define  XC_GGA_X_RPBE                  117  /*Hammer, Hansen & Norskov (PBE-like)                                   */
+#define  XC_GGA_X_PBE_R                 117  /*Y. Zhang and W. Yang (PBE-like)                                   */
 #define  XC_GGA_X_WC                    118  /*Wu & Cohen                                                            */
 #define  XC_GGA_C_PBE                   130  /*Perdew, Burke & Ernzerhof correlation                                 */
 #define  XC_GGA_C_LYP                   131  /*Lee, Yang & Parr                                                      */

source/module_xc/xc_functional.cpp

@@ -50,9 +50,9 @@ void XC_Functional::set_xc_type(const std::string xc_func_in)
         func_type = 2;
         use_libxc = false;
 	} 
-	else if( xc_func == "revPBE" ) //rPBX+PBC
+	else if( xc_func == "revPBE" ) //PBX_r+PBC
 	{
-		func_id.push_back(XC_GGA_X_RPBE);
+		func_id.push_back(XC_GGA_X_PBE_R);
         func_id.push_back(XC_GGA_C_PBE);
         func_type = 2;
         use_libxc = false;

source/module_xc/xc_functional_wrapper_gcxc.cpp

@@ -54,7 +54,7 @@ void XC_Functional::gcxc(const double &rho, const double &grho, double &sxc,
                 XC_Functional::ggax(rho, grho, s, v1, v2);break;
             case XC_GGA_X_PBE: //PBX
                 XC_Functional::pbex(rho, grho, 0, s, v1, v2);break;
-            case XC_GGA_X_RPBE: //revised PBX
+            case XC_GGA_X_PBE_R: //revised PBX
                 XC_Functional::pbex(rho, grho, 1, s, v1, v2);break;
             case XC_GGA_X_HCTH_A: //HCTH_X
                 XC_Functional::hcth(rho, grho, s, v1, v2);break; //XC together
@@ -164,7 +164,7 @@ void XC_Functional::gcx_spin(double rhoup, double rhodw, double grhoup2, double
                     XC_Functional::pbex(2.0 * rhodw, 4.0 * grhodw2, 0, sxdw, v1xdw, v2xdw);
                 }
                 break;
-            case XC_GGA_X_RPBE: //revised PBX
+            case XC_GGA_X_PBE_R: //revised PBX
                 if (rhoup > small && sqrt(fabs(grhoup2)) > small)
                 {
                     XC_Functional::pbex(2.0 * rhoup, 4.0 * grhoup2, 1, sxup, v1xup, v2xup);

source/module_xc/xc_functional_wrapper_xc.cpp

@@ -25,7 +25,7 @@ void XC_Functional::xc(const double &rho, double &exc, double &vxc)
         switch( id )
         {
             // Exchange functionals containing slater exchange
-            case XC_LDA_X: case XC_GGA_X_PBE: case XC_GGA_X_RPBE: 
+            case XC_LDA_X: case XC_GGA_X_PBE: case XC_GGA_X_PBE_R: 
             case XC_GGA_X_WC: case XC_GGA_X_B88: case XC_GGA_X_PW91:
             //  SLA,PBX,rPBX,PBXsol,WC,B88,PW91_X
                 XC_Functional::slater(rs, e, v);break;
@@ -77,7 +77,7 @@ void XC_Functional::xc_spin(const double &rho, const double &zeta,
         switch( id )
         {
             // Exchange functionals containing slater exchange
-            case XC_LDA_X: case XC_GGA_X_PBE: case XC_GGA_X_RPBE: 
+            case XC_LDA_X: case XC_GGA_X_PBE: case XC_GGA_X_PBE_R: 
             case XC_GGA_X_WC: case XC_GGA_X_B88: case XC_GGA_X_PW91:
             //  SLA,PBX,rPBX,PBXsol,WC,B88,PW91_X
                 XC_Functional::slater_spin(rho, zeta, e, vup, vdw);	break;