Remove a_ex and w args in RSH_exchange

src/RSHFunctional.cpp

@@ -609,13 +609,11 @@ void RSHFunctional::RSH_enhance(const double s_inp, const double kF,
 // input:
 // rho  - charge density
 // grad - absolute value of gradient
-// a_ex - amount of HF exchange
-// w    - screening
 // output:
 // ex       - exchange energy
 // vx1, vx2 - exchange potential such that vx = vx1 + div( vx2 * grad(n) )
 void RSHFunctional::RSH_exchange(const double rho, const double grad,
-  const double a_ex, const double w, double *ex, double *vx1, double *vx2)
+  double *ex, double *vx1, double *vx2)
 {
 
   // constants employed in the PBE/HSE exchange
@@ -652,7 +650,7 @@ void RSHFunctional::RSH_exchange(const double rho, const double grad,
   const double fs = 2.0 * uk * ul / ( p0 * p0 );
   // calculate HSE enhancement factor and derivatives w.r.t. s and kF
   double fxhse, dfx_ds, dfx_dkf;
-  RSH_enhance(s,kF,w,&fxhse,&dfx_ds,&dfx_dkf);
+  RSH_enhance(s,kF,mu_RSH_,&fxhse,&dfx_ds,&dfx_dkf);
 
   // calculate exchange energy
   *ex = exLDA * ( ( 1.0 - alpha_RSH_ ) * fxpbe +
@@ -921,7 +919,7 @@ void RSHFunctional::setxc(void)
 
       // calculate HSE exchange and PBE correlation
       double ex, vx1, vx2, ec, vc1, vc2;
-      RSH_exchange(rho[i],grad,1 - x_coeff_,omega,&ex,&vx1,&vx2);
+      RSH_exchange(rho[i],grad,&ex,&vx1,&vx2);
       PBE_correlation(rho[i],grad,&ec,&vc1,&vc2);
 
       // combine exchange and correlation energy
@@ -968,10 +966,8 @@ void RSHFunctional::setxc(void)
       // calculate HSE exchange and PBE correlation
       double ex_up, vx1_up, vx2_up, ex_dn, vx1_dn, vx2_dn;
       double ec, vc1_up, vc1_dn, vc2;
-      RSH_exchange(2.0 * rho_up[i],2.0 * grad_up,1 - x_coeff_,omega,&ex_up,
-        &vx1_up,&vx2_up);
-      RSH_exchange(2.0 * rho_dn[i],2.0 * grad_dn,1 - x_coeff_,omega,&ex_dn,
-        &vx1_dn,&vx2_dn);
+      RSH_exchange(2.0 * rho_up[i],2.0 * grad_up,&ex_up,&vx1_up,&vx2_up);
+      RSH_exchange(2.0 * rho_dn[i],2.0 * grad_dn,&ex_dn,&vx1_dn,&vx2_dn);
       PBE_correlation_sp(rho_up[i],rho_dn[i],grad_up,grad_dn,grad,&ec,&vc1_up,
         &vc1_dn,&vc2);
 

src/RSHFunctional.h

@@ -49,7 +49,7 @@ class RSHFunctional : public XCFunctional
   std::vector<double> _grad_rho[3], _grad_rho_up[3], _grad_rho_dn[3];
 
   void RSH_exchange(const double rho, const double grad,
-  const double a_ex, const double w, double *ex, double *vx1, double *vx2);
+  double *ex, double *vx1, double *vx2);
 
   void gcor2(double a, double a1, double b1, double b2,
   double b3, double b4, double rtrs, double *gg, double *ggrs);