some cleaning

src/dft_utils_in_r/ao_in_r.irp.f

@@ -122,6 +122,10 @@
 
  BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp_bis, (n_points_final_grid,ao_num,3)]
  implicit none
+ BEGIN_DOC
+! Transposed gradients 
+! 
+ END_DOC
  integer :: i,j,m
  double precision :: aos_array(ao_num), r(3)
  double precision :: aos_grad_array(3,ao_num)

src/mo_guess/h_core_guess_routine.irp.f

@@ -9,7 +9,5 @@ subroutine hcore_guess
                                      size(mo_one_e_integrals,1),  &
                                      size(mo_one_e_integrals,2),label,1,.false.)
   call save_mos
-!  SOFT_TOUCH mo_coef mo_label
   TOUCH mo_coef mo_label
-  print*,'mo_one_e_integrals(1,1) = ',mo_one_e_integrals(1,1)
 end

src/mu_of_r/mu_of_r_conditions.irp.f

@@ -28,8 +28,6 @@
     mu_of_r_prov(ipoint,istate) =  mu_of_r_hf(ipoint)
    else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated")then
     mu_of_r_prov(ipoint,istate) =  mu_of_r_psi_cas(ipoint,istate)
-   else if(mu_of_r_potential.EQ."transcorr")then
-    mu_of_r_prov(ipoint,istate) = mu_of_r_transcorr(ipoint,istate)
    else 
     print*,'you requested the following mu_of_r_potential'
     print*,mu_of_r_potential
@@ -126,47 +124,6 @@
  print*,'Time to provide mu_of_r_psi_cas = ',wall1-wall0
  END_PROVIDER 
 
- BEGIN_PROVIDER [double precision, mu_of_r_transcorr, (n_points_final_grid,N_states) ]
- implicit none 
- BEGIN_DOC
- ! mu(r) computed with a wave function developped in an active space
- !
- ! corresponds to \sqrt(pi) * (W(0) + 1/4)/3
- !
- ! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals 
- !
- ! in the one- and two-body density matrix are excluded
- !
- ! 
- END_DOC
- integer :: ipoint,istate
- double precision :: wall0,wall1,f_psi,on_top,w_psi,sqpi
- print*,'providing mu_of_r_transcorr ...'
- call wall_time(wall0)
- sqpi = dsqrt(dacos(-1.d0))
-
- provide f_psi_cas_ab
- !$OMP PARALLEL DO &
- !$OMP DEFAULT (NONE)  &
- !$OMP PRIVATE (ipoint,f_psi,on_top,w_psi,istate) & 
- !$OMP SHARED (n_points_final_grid,mu_of_r_transcorr,f_psi_cas_ab,on_top_cas_mu_r,sqpi,N_states) 
- 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)
-   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 
-     w_psi  = f_psi /  on_top
-   endif
-   mu_of_r_transcorr(ipoint,istate) = (0.25d0 + w_psi) * sqpi / 3.d0
-  enddo
- enddo
- !$OMP END PARALLEL DO
- call wall_time(wall1)
- print*,'Time to provide mu_of_r_transcorr = ',wall1-wall0
- END_PROVIDER 
-
 
  BEGIN_PROVIDER [double precision, mu_average_prov, (N_states)]
  implicit none
@@ -192,26 +149,3 @@
  enddo
  END_PROVIDER 
 
- BEGIN_PROVIDER [double precision, mu_average_trans_corr, (N_states)]
- implicit none
- BEGIN_DOC
- ! average value of mu(r) weighted with the total one-e density and divised by the number of electrons 
- !
- ! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals 
- !
- ! in the one- and two-body density matrix are excluded
- END_DOC
- integer :: ipoint,istate
- double precision :: weight,density
- mu_average_trans_corr = 0.d0
- do istate = 1, N_states
-  do ipoint = 1, n_points_final_grid
-   weight =final_weight_at_r_vector(ipoint)
-   density = one_e_dm_and_grad_alpha_in_r(4,ipoint,istate) & 
-           + one_e_dm_and_grad_beta_in_r(4,ipoint,istate)
-   if(mu_of_r_transcorr(ipoint,istate).gt.1.d+09)cycle
-   mu_average_trans_corr(istate) += mu_of_r_transcorr(ipoint,istate) * weight * density
-  enddo
-  mu_average_trans_corr(istate) = mu_average_trans_corr(istate) / elec_num_grid_becke(istate)
- enddo
- END_PROVIDER