Add inelastic transport

src/dftbp/dftbplus/inputdata.F90

@@ -283,6 +283,7 @@ module dftbp_dftbplus_inputdata
     logical :: tSpinOrbit    = .false.
     logical :: tDualSpinOrbit = .false.
     logical :: t2Component   = .false.
+    logical :: tReduceByKInversion = .true.
 
     !> initial spin pattern
     real(dp), allocatable :: initialSpins(:,:)

src/dftbp/dftbplus/main.F90

@@ -708,7 +708,7 @@ subroutine processGeometry(this, env, iGeoStep, iLatGeoStep, tWriteRestart, tSto
     #:if WITH_TRANSPORT
       if (this%tNegf) then
         call this%negfInt%setup_structure(this%denseDesc, this%transpar, this%ginfo%greendens, &
-            &  this%ginfo%tundos, this%coord, this%neighbourList, this%nNeighbourSK, &
+            &  this%ginfo%tundos, this%coord, this%latVec, this%neighbourList, this%nNeighbourSK, &
             &  this%img2CentCell, this%orb)
       end if
     #:endif

src/dftbp/extlibs/negf.F90

@@ -15,13 +15,14 @@ module dftbp_extlibs_negf
       & z_CSR, z_DNS, READ_SGF, COMP_SGF, COMPSAVE_SGF, DELTA_SQ, DELTA_W, DELTA_MINGO,&
       & associate_lead_currents, associate_ldos, associate_transmission, associate_current,&
       & compute_current, compute_density_dft, compute_ldos, create, create_scratch, destroy,&
-      & set_readoldDMsgf, destroy_matrices, destroy_negf, get_params, init_contacts, init_ldos,&
+      & set_readoldDMsgf, destroy_negf, get_params, init_contacts, init_ldos,&
       & init_negf, init_structure, pass_hs, set_bp_dephasing, set_drop, set_elph_block_dephasing,&
       & set_elph_dephasing, set_elph_s_dephasing, set_ldos_indexes, set_params, set_scratch,&
       & set_tun_indexes, writememinfo, writepeakinfo, dns2csr, csr2dns, nzdrop, printcsr,&
       & compute_phonon_current, thermal_conductance, convertHeatCurrent, convertHeatConductance, &
-      & interaction_models, set_elph_inelastic, set_kpoints, init_basis, compute_layer_current, &
-      & create_hs
+      & interaction_models, set_elph_polaroptical, set_elph_nonpolaroptical, set_kpoints, &
+      & init_basis, compute_layer_current, compute_meir_wingreen, set_scba_tolerances, create_hs, &
+      & destroy_hs
 #:if WITH_MPI
   use libnegf, only : negf_mpi_init, negf_cart_init
 #:endif

src/dftbp/transport/matconv.F90

@@ -342,14 +342,16 @@ subroutine unfoldFromCSR_real(sparse, csr, iAtomStart, iPair, iNeighbor, nNeighb
       ! Put the rows belonging to a certain atom into the appropriate column
       ! of the block column. (Matrix is assumed to be symmetric!)
       tmpCol(:,:) = 0.0_dp
-      nOrb1 = orb%nOrbAtom(iAt1)
-      iCol = iAtomStart(iAt1)
-      do iOrb1 = 1, nOrb1
-        ii = iCol + iOrb1 - 1
-        do ind = csr%rowpnt(ii), csr%rowpnt(ii+1) - 1
-          tmpCol(csr%colind(ind), iOrb1) = real(csr%nzval(ind))
-        end do
-      end do
+      if (allocated(csr%nzval)) then
+         nOrb1 = orb%nOrbAtom(iAt1)
+         iCol = iAtomStart(iAt1)
+         do iOrb1 = 1, nOrb1
+           ii = iCol + iOrb1 - 1
+           do ind = csr%rowpnt(ii), csr%rowpnt(ii+1) - 1
+             tmpCol(csr%colind(ind), iOrb1) = real(csr%nzval(ind))
+           end do
+         end do
+      end if
 
       ! Unfold the block column into the internal sparse format
       do iNeigh = 0, nNeighbor(iAt1)
@@ -684,16 +686,17 @@ subroutine unfoldFromCSR_cplx(sparse, csr, kPoint, kWeight, iAtomStart, iPair, i
       ! Put the rows belonging to a certain atom into the appropriate column
       ! of the block column. (Matrix is assumed to be hermitian!)
       tmpCol(:,:) = (0.0_dp, 0.0_dp)
-      nOrb1 = orb%nOrbAtom(iAt1)
-      iCol = iAtomStart(iAt1)
-      do iOrb1 = 1, nOrb1
-        ii = iCol + iOrb1 - 1
-        do ind = csr%rowpnt(ii), csr%rowpnt(ii+1) - 1
-          tmpCol(csr%colind(ind), iOrb1) = conjg(csr%nzval(ind))
-          ! NOTE: why conjg ??
-        end do
-      end do
-
+      if (allocated(csr%nzval)) then
+         nOrb1 = orb%nOrbAtom(iAt1)
+         iCol = iAtomStart(iAt1)
+         do iOrb1 = 1, nOrb1
+           ii = iCol + iOrb1 - 1
+           do ind = csr%rowpnt(ii), csr%rowpnt(ii+1) - 1
+             tmpCol(csr%colind(ind), iOrb1) = conjg(csr%nzval(ind))
+             ! NOTE: why conjg ??
+           end do
+         end do
+      end if
       ! Unfold the block column into the internal sparse format
       do iNeigh = 0, nNeighbor(iAt1)
         ind = iPair(iNeigh,iAt1) + 1