Merge branch inelastic and cuda

config.cmake

@@ -22,6 +22,7 @@ option(WITH_ELSI "Whether DFTB+ with MPI-parallelism should use the ELSI librari
 # enabled (and must have been built with GPU support).
 
 option(WITH_TRANSPORT "Whether transport via libNEGF should be included." FALSE)
+option(WITH_TRANSPORT_GPU "Whether libNEGF should enable  GPU." FALSE)
 # Works only when building static libraries (see option BUILD_SHARED_LIBS)
 
 option(WITH_POISSON "Whether the Poisson-solver should be included" ${WITH_TRANSPORT})

src/dftbp/dftbplus/initprogram.F90

@@ -4502,8 +4502,6 @@ subroutine initTransport_(env, input, electronicSolver, nSpin, tempElec, tNegf,
     end associate
 
     if (tNegf) then
-      write(stdOut,*) 'init negf'
-
       ! Some checks and initialization of GDFTB/NEGF
       call TNegfInt_init(negfInt, input%transpar, env, input%ginfo%greendens,&
           & input%ginfo%tundos, tempElec, kPoint, kWeight, localKS)

src/dftbp/dftbplus/parser.F90

@@ -6714,15 +6714,15 @@ subroutine readInelastic(node, elph, geom, orb, tp)
       call getChildValue(child2, "Eps0", elph%eps_r, default=1.0_dp)
       call getChildValue(child2, "ScreeningLength", tmp, 10.0_dp, modifier=modifier,&
           & child=field)
-      call convertByMul(char(modifier), lengthUnits, field, tmp)
+      call convertUnitHsd(char(modifier), lengthUnits, field, tmp)
       elph%q0 = 1.0_dp/tmp
     case ("nonpolaroptical")
       elph%model = interaction_models%nonpolaroptical
       call getChild(child, "NonPolarOptical", child2)
       call read_common_part(child2)
       call getChildValue(child2, "DeformationPotential", elph%D0, 0.0_dp, modifier=modifier,&
             & child=field)
-      call convertByMul(char(modifier), energyUnits, field, elph%D0)
+      call convertUnitHsd(char(modifier), energyUnits, field, elph%D0)
     case default
       call detailedError(child,"unkown inelastic phonon type: "//char(phonontype))
     end select
@@ -6742,7 +6742,7 @@ subroutine read_common_part(node)
       if (tmp == 0.0_dp) then
          call detailedError(node, "PhononFrequency must be defined > 0.0")
       end if      
-      call convertByMul(char(modifier), energyUnits, field, tmp)
+      call convertUnitHsd(char(modifier), energyUnits, field, tmp)
       elph%wq = tmp
       call getChildValue(node, "Umklapp", elph%tUmklapp, .false.)
       call getChildValue(node, "KSymmetry", elph%tKSymmetry, .true.)
@@ -6916,7 +6916,7 @@ subroutine readCoupling(node, elph, geom, orb, tp)
 
     case (textNodeName)
       call getChildValue(node, "Coupling", rTmp, child=field, modifier=modifier)
-      call convertByMul(char(modifier), energyUnits, field, rTmp)
+      call convertUnitHsd(char(modifier), energyUnits, field, rTmp)
       elph%coupling = rTmp
 
     case ("constant")
@@ -6959,12 +6959,10 @@ subroutine readCommonBlock(root, orb, geo, tundos, transpar, tempElec)
 
     call getChildValue(root, "Delta", tundos%delta, &
         &1.0e-5_dp, modifier=modifier, child=field)
-    call convertByMul(char(modifier), energyUnits, field, &
-        &tundos%delta)
+    call convertUnitHsd(char(modifier), energyUnits, field, tundos%delta)
     call getChildValue(root, "BroadeningDelta", tundos%broadeningDelta, &
         &0.0_dp, modifier=modifier, child=field)
-    call convertByMul(char(modifier), energyUnits, field, &
-        &tundos%broadeningDelta)
+    call convertUnitHsd(char(modifier), energyUnits, field, tundos%broadeningDelta)
     ! Read Temperature. Can override contact definition
     allocate(tundos%kbT(ncont))
 

src/dftbp/transport/negfint.F90

@@ -120,7 +120,7 @@ subroutine TNegfInt_init(this, transpar, env, greendens, tundos, tempElec, kPoin
     integer :: i, l, ncont, nldos
     integer, allocatable :: sizes(:)
     type(lnParams) :: params
-
+      
 #:if WITH_MPI
     call negf_mpi_init(this%negf, env%mpi%globalComm, env%mpi%groupComm, &
          & env%mpi%interGroupComm)
@@ -132,6 +132,8 @@ subroutine TNegfInt_init(this, transpar, env, greendens, tundos, tempElec, kPoin
       ncont = 0
     endif
 
+    write(stdOut,*) 'Initialize libNEGF'
+
     ! ------------------------------------------------------------------------------
     ! Set defaults and fill up the parameter structure with them
     call init_negf(this%negf)
@@ -229,7 +231,7 @@ subroutine TNegfInt_init(this, transpar, env, greendens, tundos, tempElec, kPoin
         params%FictCont(i) = transpar%contacts(i)%wideBand
         params%contact_DOS(i) = transpar%contacts(i)%wideBandDOS
 
-        write(stdOut,"(1X,A,I0,A)") '(negf_init) CONTACT INFO #', i,&
+        write(stdOut,"(1X,A,I0,A)") 'CONTACT INFO #', i,&
             & ' "'//trim(transpar%contacts(i)%name)//'"'
 
         if (params%FictCont(i)) then
@@ -238,20 +240,17 @@ subroutine TNegfInt_init(this, transpar, env, greendens, tundos, tempElec, kPoin
         end if
         write(stdOut,*) 'Temperature (DM): ', params%kbT_dm(i)
         write(stdOut,*) 'Temperature (Current): ', params%kbT_t(i)
-        if (transpar%contacts(i)%tFermiSet) then
-          write(stdOut,format2U)'Potential (with built-in)', pot(i), 'H', Hartree__eV*pot(i), 'eV'
-          write(stdOut,format2U)'eFermi', eFermi(i), 'H', Hartree__eV*eFermi(i), 'eV'
-        end if
-        write(stdOut,*)
-
         ! Define electrochemical potentials
         params%mu(i) = eFermi(i) - pot(i)
 
         if (transpar%contacts(i)%tFermiSet) then
+          write(stdOut,format2U)'Potential (with built-in)', pot(i), 'H', Hartree__eV*pot(i), 'eV'
+          write(stdOut,format2U)'eFermi', eFermi(i), 'H', Hartree__eV*eFermi(i), 'eV'
           write(stdOut,format2U)'Electro-chemical potentials', params%mu(i), 'H',&
               & Hartree__eV*params%mu(i), 'eV'
-          write(stdOut,*)
         end if
+
+        write(stdOut,*)
 
       enddo
 
@@ -765,10 +764,10 @@ subroutine setup_str(this, denseDescr, transpar, greendens, coords, latVec, &
 
       end if
 
-      write(stdOut,*) ' Structure info:'
-      write(stdOut,*) ' Number of PLs:',nbl
-      write(stdOut,*) ' PLs coupled to contacts:',cblk(1:ncont)
-      write(stdOut,*)
+      !write(stdOut,*) ' Structure info:'
+      !write(stdOut,*) ' Number of PLs:',nbl
+      !write(stdOut,*) ' PLs coupled to contacts:',cblk(1:ncont)
+      !write(stdOut,*)
 
     end if
 

test/app/dftb+/transport/local-curr/dftb_in.hsd

@@ -29,7 +29,7 @@ Transport{
 
 Hamiltonian = DFTB {
   SCC = Yes  
-  MaxSCCIterations = 100
+  MaxSCCIterations = 1
   SCCTolerance = 1e-6
   ReadInitialCharges = Yes