Added grad_rho

src/dft_one_e/mu_erf_dft.irp.f

@@ -22,6 +22,8 @@ BEGIN_PROVIDER [double precision, mu_of_r_dft, (n_points_final_grid)]
     mu_of_r_dft(i) = mu_of_r_hf(i)
    else if(mu_dft_type == "rsc")then
     mu_of_r_dft(i) = mu_rsc_of_r(i)
+   else if(mu_dft_type == "grad_rho")then
+    mu_of_r_dft(i) = mu_grad_rho(i)
    else 
     print*,'mu_dft_type is not of good type = ',mu_dft_type
     print*,'it must be of type Read, cst, hf, rsc'

src/dft_utils_func/mu_of_r_dft.irp.f

@@ -17,7 +17,7 @@ double precision function mu_grad_rho_func(r)
  integer :: m
  double precision :: rho, dm_a, dm_b, grad_dm_a(3), grad_dm_b(3)
  double precision :: eta, grad_rho(3), grad_sqr
- eta = 0.135d0
+  eta = mu_erf
   call density_and_grad_alpha_beta(r,dm_a,dm_b, grad_dm_a, grad_dm_b)  
   rho = dm_a + dm_b
   do m = 1,3

src/kohn_sham_rs/rs_ks_scf.irp.f

@@ -17,7 +17,7 @@ program rs_ks_scf
   print*, '**************************'
   print*, 'mu_erf_dft = ',mu_erf_dft
   print*, '**************************'
-  call check_coherence_functional
+! call check_coherence_functional
   call create_guess
   call orthonormalize_mos
   call run