changed the factor 2 in basis_correction and mu_of_r in order to adapt to new normalization factor

src/basis_correction/pbe_on_top.irp.f

@@ -41,13 +41,15 @@
    
    if(mu_of_r_potential == "cas_ful")then
     ! You take the on-top of the CAS wave function which is computed with mu(r) 
-    on_top = on_top_cas_mu_r(ipoint,istate)
+    ! factor 2 because convention  N(N-1)/ 2 in provider on_top_cas_mu_r
+    on_top = 2.d0 * on_top_cas_mu_r(ipoint,istate)
    else
     ! You take the on-top of the CAS wave function computed separately
+    ! No factor 2 because convention  N(N-1) in provider total_cas_on_top_density
     on_top = total_cas_on_top_density(ipoint,istate)
    endif
-!  We take the extrapolated on-top pair density * 2 because of normalization
-   on_top_extrap = 2.d0 * mu_correction_of_on_top(mu,on_top)
+!  We take the extrapolated on-top pair density 
+   on_top_extrap = mu_correction_of_on_top(mu,on_top)
 
    call ec_md_pbe_on_top_general(mu,rho_a,rho_b,grad_rho_a,grad_rho_b,on_top_extrap,eps_c_md_on_top_PBE)
  
@@ -103,13 +105,15 @@
    
    if(mu_of_r_potential == "cas_ful")then
     ! You take the on-top of the CAS wave function which is computed with mu(r) 
-    on_top = on_top_cas_mu_r(ipoint,istate)
+    ! factor 2 because convention  N(N-1)/ 2 in provider on_top_cas_mu_r
+    on_top = 2.d0 * on_top_cas_mu_r(ipoint,istate)
    else
     ! You take the on-top of the CAS wave function computed separately
+    ! No factor 2 because convention  N(N-1) in provider total_cas_on_top_density
     on_top = total_cas_on_top_density(ipoint,istate)
    endif
-!  We take the extrapolated on-top pair density * 2 because of normalization
-   on_top_extrap = 2.d0 * mu_correction_of_on_top(mu,on_top)
+!  We take the extrapolated on-top pair density 
+   on_top_extrap = mu_correction_of_on_top(mu,on_top)
 
    call ec_md_pbe_on_top_general(mu,rho_a,rho_b,grad_rho_a,grad_rho_b,on_top_extrap,eps_c_md_on_top_PBE)
  
@@ -165,13 +169,15 @@
    
    if(mu_of_r_potential == "cas_ful")then
     ! You take the on-top of the CAS wave function which is computed with mu(r) 
-    on_top = on_top_cas_mu_r(ipoint,istate)
+    ! factor 2 because convention  N(N-1)/ 2 in provider on_top_cas_mu_r
+    on_top = 1.d0 * on_top_cas_mu_r(ipoint,istate)
    else
     ! You take the on-top of the CAS wave function computed separately
+    ! No factor 2 because convention  N(N-1) in provider total_cas_on_top_density
     on_top = total_cas_on_top_density(ipoint,istate)
    endif
-!  We DO NOT take the extrapolated on-top pair density, but there is  * 2 because of normalization
-   on_top_extrap = 2.d0 * on_top
+!  We DO NOT take the extrapolated on-top pair density
+   on_top_extrap =  on_top
 
    call ec_md_pbe_on_top_general(mu,rho_a,rho_b,grad_rho_a,grad_rho_b,on_top_extrap,eps_c_md_on_top_PBE)
  

src/mu_of_r/f_psi_i_a_v_utils.irp.f

@@ -194,7 +194,7 @@ subroutine give_f_aa_val_ab(r1,r2,f_aa_val_ab,two_bod_dens,istate)
   do b = 1, n_act_orb  ! 2
    do c = 1, n_act_orb  ! 1
     do d = 1, n_act_orb  ! 2
-     rho = mos_array_act_r1(c) * mos_array_act_r2(d) * act_2_rdm_ab_mo(d,c,b,a,istate)
+     rho = mos_array_act_r1(c) * mos_array_act_r2(d) * 0.5d0 * act_2_rdm_ab_mo(d,c,b,a,istate)
      rho_tilde(b,a) += rho 
      two_bod_dens += rho * mos_array_act_r1(a) * mos_array_act_r2(b) 
     enddo

src/mu_of_r/f_psi_utils.irp.f

@@ -74,7 +74,7 @@ BEGIN_PROVIDER [double precision, full_occ_2_rdm_cntrctd_trans, (n_points_final_
      do j = 1, n_core_inact_act_orb
       do i = 1, n_core_inact_act_orb
                                              !                                 1 2 1 2 
-       full_occ_2_rdm_cntrctd_trans(ipoint,k,l,istate) += full_occ_2_rdm_ab_mo(i,j,k,l,istate) * core_inact_act_mos_in_r_array(j,ipoint) * core_inact_act_mos_in_r_array(i,ipoint)
+       full_occ_2_rdm_cntrctd_trans(ipoint,k,l,istate) += 0.5d0 * full_occ_2_rdm_ab_mo(i,j,k,l,istate) * core_inact_act_mos_in_r_array(j,ipoint) * core_inact_act_mos_in_r_array(i,ipoint)
       enddo
      enddo
     enddo

src/mu_of_r/mu_of_r_conditions.irp.f

@@ -110,7 +110,7 @@
  do istate = 1, N_states
   do ipoint = 1, n_points_final_grid
    f_psi  = f_psi_cas_ab(ipoint,istate) 
-   on_top = on_top_cas_mu_r(ipoint,istate)
+   on_top = on_top_cas_mu_r(ipoint,istate) 
    if(on_top.le.1.d-12.or.f_psi.le.0.d0.or.f_psi * on_top.lt.0.d0)then
      w_psi   = 1.d+10
    else