Merge with cuda stuff

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/transport/negfint.F90

@@ -232,7 +232,7 @@ 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
@@ -241,20 +241,17 @@ 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
 
@@ -770,10 +767,10 @@ 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