Minor changes #1

src/bte.f90

@@ -781,7 +781,7 @@ subroutine dragfull_ephbtes(Tdir, self, num, crys, wann, sym, ph, el)
           trans%el_alphabyT = trans%el_alphabyT/crys%T
 
           !delT field:
-          call iterate_bte_el(num, el, crys, wann,&
+          call iterate_bte_el(num, el, crys, wann, &
                self%el_rta_rates_ibz, self%el_field_term_T, self%el_response_T, ph_drag_term_T)
           !Enforce Kelvin-Onsager relation:
           !Fix "diffusion" part

src/interactions.f90

@@ -27,7 +27,7 @@ module interactions
        demux_state, mux_vector, mux_state, expi, Bose, binsearch, Fermi, &
        twonorm, write2file_rank2_real, demux_vector, interpolate, expm1, &
        precompute_interpolation_corners_and_weights, interpolate_using_precomputed, &
-       create_set, coarse_grain, timer, eye, shrink, hilbert_transform, interpolator_1d, &
+       create_set, coarse_grain, timer, eye, shrink, Hilbert_transform, interpolator_1d, &
        linspace
   use resource_module, only: resource
   use screening_module, only: spectral_head_polarizability_3d_qpath
@@ -178,7 +178,7 @@ pure real(r64) function gCoul2_RPA(el, crys, qcrys, X0_qw)
     qcart = matmul(crys%reclattvecs, qcrys)
 
     !Use a safe range for the G vector sums
-    !Assuming G = G' (neglecting local-field effects: N.E.Brener et. al. 1975 )
+    !Assuming G = G' (neglecting local-field effects)
     do ik1 = -3, 3
        do ik2 = -3, 3
           do ik3 = -3, 3
@@ -3060,7 +3060,7 @@ subroutine calculate_Xee_OTF(el, num, wann, istate1, crys, X, &
                    !Apply energy window to electron 2
                    if(abs(en2 - el%enref) > el%fsthick) cycle
 
-                   !Squared matrix element - Thomas Fermi
+                   !Squared matrix element - Thomas Fermi screening
                    !g2 = gCoul2(el, crys, q_vec%frac, &
                    !     el%evecs_irred(ik1, n1, :), el%evecs(ik3, n3, :))
 

src/screening.f90

@@ -124,46 +124,6 @@ subroutine head_polarizability_imag_3d_T(Imeps_T, Omegas_samp, Omegas_cont, spec
     Imeps_T = -pi*Imeps_T
   end subroutine head_polarizability_imag_3d_T
 
-  subroutine head_polarizability_real_3d_T(Reeps_samp, Omegas_samp, Omegas_cont, Reeps_cont)
-    !! Head of the bare Real polarizability of the 3d Kohn-Sham system using
-    !! linear interpolation from the same evaluated on a fine, continuous mesh.
-    !!
-    !! Here we calculate the diagonal in G-G' space. Moreover,
-    !! we use the approximation G.r -> 0.
-    !!
-    !! Reeps_samp Real part of bare polarizability on sample mesh
-    !! Omegas_samp Sampling energies of excitation in the electron gas
-    !! Omegas_cont Continous energies of excitation in the electron gas
-    !! Reeps_cont Real part of bare polarizability on continuous mesh
-
-    real(r64), intent(in) :: Omegas_samp(:), Omegas_cont(:)
-    real(r64), intent(in) :: Reeps_cont(:)
-    real(r64), allocatable, intent(out) :: Reeps_samp(:)
-
-    integer :: isamp, ncont, nsamp, ileft, iright
-    real(r64) :: dOmega, w
-
-    ncont = size(Omegas_cont)
-    nsamp = size(Omegas_samp)
-
-    allocate(Reeps_samp(nsamp))
-
-    dOmega = Omegas_cont(2) - Omegas_cont(1)
-
-    do isamp = 1, nsamp
-       w = Omegas_samp(isamp)
-       ileft = minloc(abs(Omegas_cont - w), dim = 1)
-       if(ileft == ncont) then
-          Reeps_samp(isamp) = Reeps_cont(ileft)
-       else
-          iright = ileft + 1
-          Reeps_samp(isamp) = ((Omegas_cont(iright) - w)*Reeps_cont(ileft) + &
-               (w - Omegas_cont(ileft))*Reeps_cont(iright))/dOmega
-       end if
-    end do
-
-  end subroutine head_polarizability_real_3d_T
-
   subroutine spectral_head_polarizability_3d_qpath(spec_eps, Omegas, qcrys, &
        el, wann, crys, tetrahedra)
     !! Spectral head of the bare polarizability of the 3d Kohn-Sham system using

src/wannier.f90

@@ -441,7 +441,7 @@ subroutine el_wann(self, crys, nk, kvecs, energies, velocities, evecs, scissor)
 
     !Local variables
     integer(i64) :: iuc, ib, jb, ipol, ik, nwork, tmp
-    real(r64) :: rcart(3), temp !DEBUG: CHANGE THIS
+    real(r64) :: rcart(3)
     real(r64),  allocatable :: rwork(:)
     complex(r64), allocatable :: work(:)
     complex(r64) :: caux, H(self%numwannbands,self%numwannbands), &