Fix test inelastic_H-sheet and start fixing DM

pecchia · Apr 3, 2024 · b32e1d8 · b32e1d8
1 parent baca6b2
commit b32e1d8
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Showing 7 changed files with 34 additions and 19 deletions.
diff --git a/.gitignore b/.gitignore
@@ -7,8 +7,8 @@ external/gbsa/origin
 external/gbsa/status
 external/slakos/origin
 external/slakos/status
-build
-custom.cmake
+build*
+custom*.cmake
 __pycache__
 .idea
 tools/dptools/build

diff --git a/external/libnegf/origin b/external/libnegf/origin
diff --git a/src/dftbp/extlibs/negf.F90 b/src/dftbp/extlibs/negf.F90
@@ -22,7 +22,7 @@ module dftbp_extlibs_negf
       & compute_phonon_current, thermal_conductance, convertHeatCurrent, convertHeatConductance, &
       & interaction_models, set_elph_polaroptical, set_elph_nonpolaroptical, set_kpoints, &
       & init_basis, compute_layer_current, compute_meir_wingreen, set_scba_tolerances, create_dm, &
-      & create_hs, destroy_hs, copy_hs, pass_hs, integration_type
+      & create_hs, destroy_hs, copy_hs, pass_hs, copy_dm, get_dm, integration_type
 #:if WITH_MPI
   use libnegf, only : negf_mpi_init, negf_cart_init
 #:endif

diff --git a/src/dftbp/transport/negfint.F90 b/src/dftbp/transport/negfint.F90
@@ -24,7 +24,8 @@ module dftbp_transport_negfint
       & set_bp_dephasing, set_drop, set_elph_block_dephasing, set_elph_dephasing, destroy_hs,&
       & set_elph_s_dephasing, set_ldos_indexes, set_params, set_scratch, writememinfo, create_dm,&
       & writepeakinfo, printcsr, set_elph_polaroptical, set_elph_nonpolaroptical, set_kpoints, &
-      & init_basis, compute_layer_current, compute_meir_wingreen, set_scba_tolerances
+      & init_basis, compute_layer_current, compute_meir_wingreen, set_scba_tolerances, get_dm,&
+      & copy_dm
   use dftbp_io_formatout, only : writeXYZFormat
   use dftbp_io_message, only : error, warning
   use dftbp_math_eigensolver, only : heev
@@ -1388,18 +1389,20 @@ end subroutine calc_density_ela
     subroutine calc_density_inel()
 
       type(z_CSR), target :: csrDens
-      type(z_CSR), pointer :: pCsrDens
-
-      if (nSpin == 2) then
-        call error('Collinear spin not supported with inelastic scattering yet')
-      end if
+      type(z_CSR), pointer :: pcsrDens
 
       call get_params(this%negf, params)
       if (params%Np_real == 0) then
         return
       end if
 
-      pCsrDens => csrDens
+      if (nSpin == 2) then
+        call error('Collinear spin not supported with inelastic scattering yet')
+      end if
+
+      if (nKS > 1) then
+        call error('Inelastic DM currently works with just one k-point')
+      end if
 
       write(stdOut, *)
       write(stdOut, '(80("="))')
@@ -1408,10 +1411,12 @@ subroutine calc_density_inel()
 
       params%DorE = 'D'
       params%mu(1:ncont) = mu(1:ncont,1)
+      params%spin = 1
+      params%iKpoint = 1
       call set_params(this%negf, params)
       ! Container for H(k) and S(k)
-      call destroy_HS(this%negf)
       call create_HS(this%negf, nKS)
+      call create_DM(this%negf, nKS)
       ! Pass all local H(k) and S(k) beforehand
       do iKS = 1, nKS
         iK = groupKS(1, iKS)
@@ -1426,14 +1431,22 @@ subroutine calc_density_inel()
         call copy_HS(this%negf, this%csrHam, this%csrOver, iKS)
       end do
 
-      call pass_DM(this%negf,rho=pCsrDens)
+      pcsrDens => csrDens
+      call pass_DM(this%negf,rho=pcsrDens)
 
       call compute_density_dft(this%negf)
 
-      call unfoldFromCSR(rho(:,1), csrDens, kPoints(:,iK), kWeights(iK), iAtomStart, &
-            & iPair, iNeighbor, nNeighbor, img2CentCell, iCellVec, cellVec, orb)
+      do iKS = 1, nKS
+        iK = groupKS(1, iKS)
+        iS = groupKS(2, iKS)
 
-      call destroy(csrDens)
+        !call get_DM(this%negf, csrDens)
+
+        call unfoldFromCSR(rho(:,1), csrDens, kPoints(:,iK), kWeights(iK), iAtomStart, &
+                     & iPair, iNeighbor, nNeighbor, img2CentCell, iCellVec, cellVec, orb)
+      end do
+
+      call destruct(csrDens)
 
       write(stdOut,'(80("="))')
       write(stdOut,*)

diff --git a/test/app/dftb+/tagdiff.conf b/test/app/dftb+/tagdiff.conf
@@ -45,6 +45,8 @@ orbital_charges:	@ 1.0e-6
 forces:			@ 1.0e-6
 total_localdos:         @ 1.0e-5
 dEidV:                  @ 5.0e-6
+dipole_moments:         @ 1.0e-5
+scaled_dipole:          @ 1.0e-5
 
 ############################################################################
 # General rules for non-explicitely specified properties:

diff --git a/test/app/dftb+/tests b/test/app/dftb+/tests
@@ -482,7 +482,7 @@ transport/polyacetylene_semiInf        #? WITH_TRANSPORT and MPI_PROCS <= 4
 transport/H-sheet_end                  #? WITH_TRANSPORT and MPI_PROCS <= 4
 transport/deph_H5                      #? WITH_TRANSPORT and MPI_PROCS <= 4
 transport/inelastic_H56                #? WITH_TRANSPORT and MPI_PROCS <= 4
-transport/inelastic_H-sheet            #? WITH_TRANSPORT and MPI_PROCS <= 4
+transport/inelastic_H-sheet            #? WITH_TRANSPORT and MPI_PROCS >= 2 and MPI_PROCS <= 4
 
 pp-RPA/ethene                          #? not WITH_MPI
 pp-RPA/benzene_TammDancoff             #? not WITH_MPI

diff --git a/test/app/dftb+/transport/inelastic_H-sheet/_autotest.tag b/test/app/dftb+/transport/inelastic_H-sheet/_autotest.tag
@@ -112,8 +112,8 @@ end_coords          :real:2:3,80
   0.000000000000000E+000  0.377945197715785E+001  0.188972598857892E+002
   0.000000000000000E+000  0.566917796573677E+001  0.188972598857892E+002
 contact_currents    :real:1:5
- -0.228772760845725E-004 -0.228769804935716E-004 -0.228766938059616E-004
- -0.228764329213880E-004 -0.228761703108644E-004
+ -0.229801071960333E-004 -0.229801089678273E-004 -0.229801123199019E-004
+ -0.229801004930085E-004 -0.229800600056852E-004
 dipole_moments      :real:2:3,1
   0.000000000000000E+000  0.136060271177682E+003  0.167807667785808E+004
 scaled_dipole       :real:2:3,1
+1 −1		src/CMakeLists.txt
+65 −167		src/elphinel.F90
+77 −37		src/libnegf.F90
+213 −52		src/ln_allocation.F90
+155 −42		src/ln_cache.F90
+57 −2		src/mat_def.F90
+73 −57		src/self_energy.F90
+4 −1		src/unused/self_energy.c