enh: changed the sparse matrices stored from electrodes

Now we store the H(-R) for positive directions
adn H(R) for negative directions and use the reverse
phases.

This means we get faster indexing when creating the
matrices for SE calculations. I have checked that
the results are the same.

Src/m_ts_electrode.F90

@@ -1543,7 +1543,7 @@ contains
     ! and therefore we *must* setup the Hamiltonian in the
     ! correct order (not relying on symmetries)
     do is = 0 , n_s - 1
-       ph(is) = exp(cmplx(0._dp, dot_product(kq,sc_off(:,is))))
+       ph(is) = exp(cmplx(0._dp, -dot_product(kq,sc_off(:,is))))
     end do
 
     ! Initialize arrays
@@ -1563,8 +1563,8 @@ contains
           jo = ucorb(l_col00(ind),no)
           is = (l_col00(ind)-1) / no
           
-          Hk(io,jo) = Hk(io,jo) + (H00(ind,ispin) - Ef * S00(ind)) * ph(is)
-          Sk(io,jo) = Sk(io,jo) + S00(ind) * ph(is)
+          Hk(jo,io) = Hk(jo,io) + (H00(ind,ispin) - Ef * S00(ind)) * ph(is)
+          Sk(jo,io) = Sk(jo,io) + S00(ind) * ph(is)
        end do
 
        ! Create 01
@@ -1572,8 +1572,8 @@ contains
           jo = ucorb(l_col01(ind),no)
           is = (l_col01(ind)-1) / no
 
-          Hk_T(io,jo) = Hk_T(io,jo) + (H01(ind,ispin) - Ef * S01(ind)) * ph(is)
-          Sk_T(io,jo) = Sk_T(io,jo) + S01(ind) * ph(is)
+          Hk_T(jo,io) = Hk_T(jo,io) + (H01(ind,ispin) - Ef * S01(ind)) * ph(is)
+          Sk_T(jo,io) = Sk_T(jo,io) + S01(ind) * ph(is)
           
        end do
 

Src/m_ts_electype.F90

@@ -152,7 +152,7 @@ module m_ts_electype
      ! --- --- completed the content of the TSHS file
      ! Below we create the content for the self-energy creation
      ! Notice that we can save some elements simply by extracting the 0-1 connections
-     ! for large systems this is a non-negligeble part of the memory...
+     ! for large systems this is a non-negligeable part of the memory...
      type(Sparsity)  :: sp00, sp01
      type(dSpData2D) :: H00, H01
      type(dSpData1D) :: S00, S01
@@ -1783,10 +1783,11 @@ contains
 
     ! Notice that we create the correct electrode transfer hamiltonian...
     if ( has_01 ) then
+      ! We use the *opposite* direction because of the order of io->jo
       if ( this%inf_dir == INF_NEGATIVE ) then
-        tm(this%t_dir) = -1
-      else if ( this%inf_dir == INF_POSITIVE ) then
         tm(this%t_dir) = 1
+      else if ( this%inf_dir == INF_POSITIVE ) then
+        tm(this%t_dir) = -1
       else
         call die('Electrode direction not recognized')
       end if
@@ -1965,10 +1966,11 @@ contains
     S => val(this%S)
 
     tm(:) = TM_ALL
+    ! We use the *opposite* direction because of the order of io->jo
     if ( this%inf_dir == INF_POSITIVE ) then
-       tm(this%t_dir) =  2
-    else
        tm(this%t_dir) = -2
+    else
+       tm(this%t_dir) = 2
     end if
     call crtSparsity_SC(this%sp,sp02, TM=tm, &
          ucell=this%cell, isc_off=this%isc_off)