add missed slater correlation part for PBE0

Author: ouqi0711

source/module_xc/xc_functional_wrapper_gcxc.cpp

@@ -80,7 +80,9 @@ void XC_Functional::gcxc(const double &rho, const double &grho, double &sxc,
             case XC_HYB_GGA_XC_PBEH: //PBE0
                 double sx, v1x, v2x, sc, v1c, v2c;
                 XC_Functional::pbex(rho, grho, 0, sx, v1x, v2x);
-                sx *= 0.75; v1x *= 0.75; v2x *= 0.75;
+                sx *= (1.0 - GlobalC::exx_global.info.hybrid_alpha); 
+                v1x *= (1.0 - GlobalC::exx_global.info.hybrid_alpha); 
+                v2x *= (1.0 - GlobalC::exx_global.info.hybrid_alpha);
                 XC_Functional::pbec(rho, grho, 0, sc, v1c, v2c);
                 s = sx + sc;
                 v1 = v1x + v1c;
@@ -179,12 +181,16 @@ void XC_Functional::gcx_spin(double rhoup, double rhodw, double grhoup2, double
                 if (rhoup > small && sqrt(fabs(grhoup2)) > small)
                 {
                     XC_Functional::pbex(2.0 * rhoup, 4.0 * grhoup2, 0, sxup, v1xup, v2xup);
-                    sxup *= 0.75; v1xup *= 0.75; v2xup *= 0.75;
+                    sxup *= (1.0 - GlobalC::exx_global.info.hybrid_alpha); 
+                    v1xup *= (1.0 - GlobalC::exx_global.info.hybrid_alpha); 
+                    v2xup *= (1.0 - GlobalC::exx_global.info.hybrid_alpha);
                 }
                 if (rhodw > small && sqrt(fabs(grhodw2)) > small)
                 {
                     XC_Functional::pbex(2.0 * rhodw, 4.0 * grhodw2, 0, sxdw, v1xdw, v2xdw);
-        	    	sxdw *= 0.75; v1xdw *= 0.75; v2xdw *= 0.75;            
+        	    	sxdw *= (1.0 - GlobalC::exx_global.info.hybrid_alpha); 
+                    v1xdw *= (1.0 - GlobalC::exx_global.info.hybrid_alpha); 
+                    v2xdw *= (1.0 - GlobalC::exx_global.info.hybrid_alpha);            
                 }
                 break;
             case XC_GGA_X_PBE_SOL: //PBXsol

source/module_xc/xc_functional_wrapper_xc.cpp

@@ -6,6 +6,8 @@
 // 3. xc_spin_libxc, which is the wrapper for LDA functional, spin polarized
 
 #include "xc_functional.h"
+#include "../src_pw/global.h"
+#include "../module_base/global_function.h"
 #include <stdexcept>
 
 void XC_Functional::xc(const double &rho, double &exc, double &vxc)
@@ -33,8 +35,13 @@ void XC_Functional::xc(const double &rho, double &exc, double &vxc)
             // Exchange functionals containing attenuated slater exchange
             case XC_HYB_GGA_XC_PBEH:
             //  PBE0
-                XC_Functional::slater(rs, e, v);
-                e *= 0.75; v*= 0.75;
+                double ex, vx, ec, vc;
+                XC_Functional::slater(rs, ex, vx);
+                ex *= (1 - GlobalC::exx_global.info.hybrid_alpha); 
+                vx *= (1 - GlobalC::exx_global.info.hybrid_alpha);
+                XC_Functional::pw(rs, 0, ec, vc);
+                e = ex + ec;
+                v = vx + vc;
                 break;
 
             // Correlation functionals containing PW correlation
@@ -85,8 +92,15 @@ void XC_Functional::xc_spin(const double &rho, const double &zeta,
             // Exchange functionals containing attenuated slater exchange
             case XC_HYB_GGA_XC_PBEH:
             //  PBE0
-                XC_Functional::slater_spin(rho, zeta, e, vup, vdw);
-                e *= 0.75; vup *= 0.75; vdw *=0.75;
+                double ex, vupx, vdwx, ec, vupc, vdwc;
+                XC_Functional::slater_spin(rho, zeta, ex, vupx, vdwx);
+                ex *= (1.0 - GlobalC::exx_global.info.hybrid_alpha); 
+                vupx *= (1.0 - GlobalC::exx_global.info.hybrid_alpha); 
+                vdwx *= (1.0 - GlobalC::exx_global.info.hybrid_alpha);
+                XC_Functional::pz_spin(rs, zeta, ec, vupc, vdwc);
+                e = ex + ec;
+                vup = vupx + vupc;
+                vdw = vdwx + vdwc;
                 break;
 
             // Correlation functionals containing PZ correlation