added the possibility to have a mu(r) in the functionals

src/dft_keywords/EZFIO.cfg

@@ -16,3 +16,8 @@ doc: Percentage of HF exchange in the DFT model
 interface: ezfio,provider,ocaml
 default: 0.
 
+[mu_dft_type]
+type: character*(32)
+doc: type of mu(r) for rsdft [ cst ]
+interface: ezfio, provider, ocaml
+default: cst

src/dft_one_e/NEED

@@ -6,3 +6,4 @@ ao_one_e_ints
 ao_two_e_ints
 mo_two_e_erf_ints
 ao_two_e_erf_ints
+mu_of_r

src/dft_one_e/mu_erf_dft.irp.f

@@ -8,3 +8,15 @@ BEGIN_PROVIDER [double precision, mu_erf_dft]
  mu_erf_dft = mu_erf
 
 END_PROVIDER
+
+BEGIN_PROVIDER [double precision, mu_of_r_dft, (n_points_final_grid)]
+ implicit none
+ integer :: i
+ do i = 1, n_points_final_grid
+  if(mu_dft_type == "cst")then
+   mu_of_r_dft(i) = mu_erf_dft
+  else
+   mu_of_r_dft(i) = mu_of_r_hf(i)
+  endif
+ enddo
+END_PROVIDER 

src/functionals/sr_lda.irp.f

@@ -21,7 +21,9 @@
    weight = final_weight_at_r_vector(i)
    rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
    rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
-   call ex_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
+   double precision :: mu_local
+   mu_local = mu_of_r_dft(i)
+   call ex_lda_sr(mu_local,rhoa(istate),rhob(istate),e_x,vx_a,vx_b)
    energy_x_sr_lda(istate) += weight * e_x
   enddo
  enddo
@@ -48,7 +50,9 @@
    weight = final_weight_at_r_vector(i)
    rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
    rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
-   call ec_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
+   double precision :: mu_local
+   mu_local = mu_of_r_dft(i)
+   call ec_lda_sr(mu_local,rhoa(istate),rhob(istate),e_c,vc_a,vc_b)
    energy_c_sr_lda(istate) += weight * e_c
   enddo
  enddo
@@ -122,8 +126,10 @@ END_PROVIDER
    weight = final_weight_at_r_vector(i)
    rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
    rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
-   call ec_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_c,sr_vc_a,sr_vc_b)
+   double precision :: mu_local
-   call ex_lda_sr(mu_erf_dft,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b)
+   mu_local = mu_of_r_dft(i)
+   call ec_lda_sr(mu_local,rhoa(istate),rhob(istate),e_c,sr_vc_a,sr_vc_b)
+   call ex_lda_sr(mu_local,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b)
    do j =1, ao_num
     aos_sr_vc_alpha_lda_w(j,i,istate) = sr_vc_a * aos_in_r_array(j,i)*weight
     aos_sr_vc_beta_lda_w(j,i,istate)  = sr_vc_b * aos_in_r_array(j,i)*weight
@@ -147,8 +153,6 @@ END_PROVIDER
  double precision :: mu,weight
  double precision :: e_c,sr_vc_a,sr_vc_b,e_x,sr_vx_a,sr_vx_b
  double precision, allocatable :: rhoa(:),rhob(:)
- double precision :: mu_local
- mu_local = mu_erf_dft
  allocate(rhoa(N_states), rhob(N_states))
  do istate = 1, N_states
   do i = 1, n_points_final_grid
@@ -158,6 +162,8 @@ END_PROVIDER
    weight = final_weight_at_r_vector(i)
    rhoa(istate) = one_e_dm_and_grad_alpha_in_r(4,i,istate)
    rhob(istate) = one_e_dm_and_grad_beta_in_r(4,i,istate)
+   double precision :: mu_local
+   mu_local = mu_of_r_dft(i)
    call ec_lda_sr(mu_local,rhoa(istate),rhob(istate),e_c,sr_vc_a,sr_vc_b)
    call ex_lda_sr(mu_local,rhoa(istate),rhob(istate),e_x,sr_vx_a,sr_vx_b)
    do j =1, ao_num

src/functionals/sr_pbe.irp.f

@@ -35,9 +35,11 @@
     grad_rho_b_2 += grad_rho_b(m) * grad_rho_b(m)
     grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
    enddo
-
+   
+   double precision :: mu_local
+   mu_local = mu_of_r_dft(i)
                              ! inputs
-   call GGA_sr_type_functionals(mu_erf_dft,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,                 &  ! outputs exchange
+   call GGA_sr_type_functionals(mu_local,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,                 &  ! outputs exchange
                              ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, &  ! outputs correlation
                              ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b  )
    energy_x_sr_pbe(istate) += ex * weight
@@ -135,8 +137,10 @@ END_PROVIDER
     grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
    enddo
 
+   double precision :: mu_local
+   mu_local = mu_of_r_dft(i)
                              ! inputs
-   call GGA_sr_type_functionals(mu_erf_dft,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,                 &  ! outputs exchange
+   call GGA_sr_type_functionals(mu_local,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,                 &  ! outputs exchange
                              ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, &  ! outputs correlation
                              ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b  )
    vx_rho_a *= weight
@@ -292,8 +296,10 @@ END_PROVIDER
     grad_rho_a_b += grad_rho_a(m) * grad_rho_b(m)
    enddo
 
+   double precision :: mu_local
+   mu_local = mu_of_r_dft(i)
                              ! inputs
-   call GGA_sr_type_functionals(mu_erf_dft,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,                 &  ! outputs exchange
+   call GGA_sr_type_functionals(mu_local,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,                 &  ! outputs exchange
                              ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, &  ! outputs correlation
                              ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b  )
    vx_rho_a *= weight