diff --git a/config.cmake b/config.cmake index fce8f25ec..18a3cbff8 100644 --- a/config.cmake +++ b/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}) diff --git a/src/dftbp/dftbplus/initprogram.F90 b/src/dftbp/dftbplus/initprogram.F90 index de304fe37..ccb645a92 100644 --- a/src/dftbp/dftbplus/initprogram.F90 +++ b/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) diff --git a/src/dftbp/transport/negfint.F90 b/src/dftbp/transport/negfint.F90 index a4b4edd3e..9733a54d8 100644 --- a/src/dftbp/transport/negfint.F90 +++ b/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 diff --git a/test/app/dftb+/transport/local-curr/dftb_in.hsd b/test/app/dftb+/transport/local-curr/dftb_in.hsd index 5740604ec..5f6e1661e 100644 --- a/test/app/dftb+/transport/local-curr/dftb_in.hsd +++ b/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