From baca6b20f167cd7152c342a070d4058cb945c22a Mon Sep 17 00:00:00 2001 From: Alessandro Pecchia Date: Wed, 20 Mar 2024 22:01:00 +0100 Subject: [PATCH] Add inelastic tests --- external/libnegf/origin | 2 +- src/dftbp/transport/negfint.F90 | 27 +- test/app/dftb+/tests | 2 + test/app/dftb+/transport/deph_H5/H5.gen | 27 ++ .../app/dftb+/transport/deph_H5/_autotest.tag | 284 ++++++++++++++++++ test/app/dftb+/transport/deph_H5/dftb_in.hsd | 97 ++++++ .../transport/deph_H5/shiftcont_drain.dat | 6 + .../transport/deph_H5/shiftcont_source.dat | 6 + test/app/dftb+/transport/deph_H5/slakos | 1 + .../transport/inelastic_H-sheet/H-H-noS.skf | 1 + .../transport/inelastic_H-sheet/_autotest.tag | 120 ++++++++ .../transport/inelastic_H-sheet/dftb_in.hsd | 128 ++++++++ .../transport/inelastic_H-sheet/h-sheet.gen | 86 ++++++ .../inelastic_H-sheet/shiftcont_drain.dat | 6 + .../inelastic_H-sheet/shiftcont_source.dat | 6 + .../transport/inelastic_H56/_autotest.tag | 34 +-- .../dftb+/transport/inelastic_H56/charges.dat | 74 ++--- .../dftb+/transport/inelastic_H56/dftb_in.hsd | 42 +-- 18 files changed, 860 insertions(+), 89 deletions(-) create mode 100644 test/app/dftb+/transport/deph_H5/H5.gen create mode 100644 test/app/dftb+/transport/deph_H5/_autotest.tag create mode 100644 test/app/dftb+/transport/deph_H5/dftb_in.hsd create mode 100644 test/app/dftb+/transport/deph_H5/shiftcont_drain.dat create mode 100644 test/app/dftb+/transport/deph_H5/shiftcont_source.dat create mode 120000 test/app/dftb+/transport/deph_H5/slakos create mode 120000 test/app/dftb+/transport/inelastic_H-sheet/H-H-noS.skf create mode 100644 test/app/dftb+/transport/inelastic_H-sheet/_autotest.tag create mode 100644 test/app/dftb+/transport/inelastic_H-sheet/dftb_in.hsd create mode 100644 test/app/dftb+/transport/inelastic_H-sheet/h-sheet.gen create mode 100644 test/app/dftb+/transport/inelastic_H-sheet/shiftcont_drain.dat create mode 100644 test/app/dftb+/transport/inelastic_H-sheet/shiftcont_source.dat diff --git a/external/libnegf/origin b/external/libnegf/origin index ddd0a9196d..1dbb0be2e4 160000 --- a/external/libnegf/origin +++ b/external/libnegf/origin @@ -1 +1 @@ -Subproject commit ddd0a9196d752c9607e9530f0b4debafa57391da +Subproject commit 1dbb0be2e4bdb17f27951f378f149acbd9d2d881 diff --git a/src/dftbp/transport/negfint.F90 b/src/dftbp/transport/negfint.F90 index 9733a54d83..6a5b8b6960 100644 --- a/src/dftbp/transport/negfint.F90 +++ b/src/dftbp/transport/negfint.F90 @@ -250,7 +250,7 @@ subroutine TNegfInt_init(this, transpar, env, greendens, tundos, tempElec, kPoin write(stdOut,format2U)'Electro-chemical potentials', params%mu(i), 'H',& & Hartree__eV*params%mu(i), 'eV' end if - + write(stdOut,*) enddo @@ -1748,13 +1748,10 @@ subroutine calc_current(this, env, groupKS, ham, over, iNeighbor, nNeighbor, iAt subroutine calc_current_ela() - if (params%verbose.gt.30) then - write(stdOut, *) - write(stdOut, '(80("="))') - write(stdOut, *) ' COMPUTATION OF CURRENT ' - write(stdOut, '(80("="))') - write(stdOut, *) - end if + write(stdOut, *) + write(stdOut, '(80("="))') + write(stdOut, *) ' COMPUTING TRANSMISSION AND CURRENT ' + write(stdOut, '(80("="))') call get_params(this%negf, params) @@ -1815,6 +1812,7 @@ subroutine calc_current_ela() ! converts from internal atomic units into amperes currLead(:) = currLead * convertCurrent(unitsOfEnergy, unitsOfCurrent) + call get_params(this%negf, params) do ii = 1, size(currLead) write(stdOut, *) @@ -1833,13 +1831,14 @@ subroutine calc_current_inel() call error('Internal error: no adequate inelastic method for currents.') end if - if (params%verbose.gt.30) then - write(stdOut, *) - write(stdOut, '(80("="))') - write(stdOut, *) ' COMPUTATION OF INELASTIC CURRENT ' - write(stdOut, '(80("="))') - write(stdOut, *) + write(stdOut, *) + write(stdOut, '(80("="))') + if (this%tLayerCurrents) then + write(stdOut, *) ' COMPUTING LAYER CURRENTS ' + else if (this%tMeirWingreen) then + write(stdOut, *) ' COMPUTING CONTACT CURRENTS (Meir-Wingreen) ' end if + write(stdOut, '(80("="))') call get_params(this%negf, params) params%mu(1:ncont) = mu(1:ncont,1) diff --git a/test/app/dftb+/tests b/test/app/dftb+/tests index c6602fae78..ed7cc141ac 100644 --- a/test/app/dftb+/tests +++ b/test/app/dftb+/tests @@ -480,7 +480,9 @@ transport/SiH-chain_semiInf #? WITH_TRANSPORT and MPI_PROCS <= 2 and transport/local-curr #? WITH_TRANSPORT and MPI_PROCS <= 4 and LONG_TEST 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 pp-RPA/ethene #? not WITH_MPI pp-RPA/benzene_TammDancoff #? not WITH_MPI diff --git a/test/app/dftb+/transport/deph_H5/H5.gen b/test/app/dftb+/transport/deph_H5/H5.gen new file mode 100644 index 0000000000..9758b36d27 --- /dev/null +++ b/test/app/dftb+/transport/deph_H5/H5.gen @@ -0,0 +1,27 @@ + 25 C + H + 1 1 0.0000000000 0.0000000000 20.39200000 + 1 1 0.0000000000 0.0000000000 22.31800000 + 1 1 0.0000000000 0.0000000000 24.24400000 + 1 1 0.0000000000 0.0000000000 26.17000000 + 1 1 0.0000000000 0.0000000000 28.09600000 + 1 1 0.0000000000 0.0000000000 30.09600000 + 1 1 0.0000000000 0.0000000000 31.76800000 + 1 1 0.0000000000 0.0000000000 33.44000000 + 1 1 0.0000000000 0.0000000000 35.11200000 + 1 1 0.0000000000 0.0000000000 36.78400000 + 1 1 0.0000000000 0.0000000000 38.45600000 + 1 1 0.0000000000 0.0000000000 40.12800000 + 1 1 0.0000000000 0.0000000000 41.80000000 + 1 1 0.0000000000 0.0000000000 43.47200000 + 1 1 0.0000000000 0.0000000000 45.14400000 + 1 1 0.0000000000 0.0000000000 11.70400000 + 1 1 0.0000000000 0.0000000000 13.37600000 + 1 1 0.0000000000 0.0000000000 15.04800000 + 1 1 0.0000000000 0.0000000000 16.72000000 + 1 1 0.0000000000 0.0000000000 18.39200000 + 1 1 0.0000000000 0.0000000000 3.34400000 + 1 1 0.0000000000 0.0000000000 5.01600000 + 1 1 0.0000000000 0.0000000000 6.68800000 + 1 1 0.0000000000 0.0000000000 8.36000000 + 1 1 0.0000000000 0.0000000000 10.03200000 diff --git a/test/app/dftb+/transport/deph_H5/_autotest.tag b/test/app/dftb+/transport/deph_H5/_autotest.tag new file mode 100644 index 0000000000..62ae72eba4 --- /dev/null +++ b/test/app/dftb+/transport/deph_H5/_autotest.tag @@ -0,0 +1,284 @@ +orbital_charges :real:2:1,25 + 0.102371054961494E+001 0.999117471594747E+000 0.100612488775866E+001 + 0.998048423102458E+000 0.998670555297705E+000 0.100000000000000E+001 + 0.100000000000000E+001 0.100000000000000E+001 0.999999999999998E+000 + 0.100000000000000E+001 0.999999999999999E+000 0.100000000000000E+001 + 0.999999999999999E+000 0.100000000000000E+001 0.100000000000000E+001 + 0.999999999999997E+000 0.100000000000000E+001 0.100000000000000E+001 + 0.100000000000000E+001 0.100000000000000E+001 0.100000000000000E+001 + 0.100000000000000E+001 0.100000000000000E+001 0.100000000000000E+001 + 0.100000000000000E+001 +total_energy :real:0: + -0.140249907858079E+001 +end_coords :real:2:3,25 + 0.000000000000000E+000 0.000000000000000E+000 0.385352923591014E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.421749046131044E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.458145168671074E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.494541291211104E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.530937413751134E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.568731933522713E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.600328152051752E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.631924370580792E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.663520589109832E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.695116807638871E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.726713026167911E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.758309244696950E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.789905463225990E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.821501681755030E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.853097900284069E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.221173529703277E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.252769748232317E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.284365966761356E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.315962185290396E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.347558403819436E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.631924370580792E+001 + 0.000000000000000E+000 0.000000000000000E+000 0.947886555871188E+001 + 0.000000000000000E+000 0.000000000000000E+000 0.126384874116158E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.157981092645198E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.189577311174238E+002 +total_tunneling :real:2:716,1 + 0.365312682183102E-008 0.479476849790312E-008 0.602048349573710E-008 + 0.737198837020989E-008 0.888527122914423E-008 0.105968509140363E-007 + 0.125469428895810E-007 0.147817849008776E-007 0.173596349448999E-007 + 0.203393243099653E-007 0.238031621874626E-007 0.278485427025836E-007 + 0.325962929940817E-007 0.381979960616544E-007 0.448461486776174E-007 + 0.527885679084339E-007 0.623493311075136E-007 0.739600787213692E-007 + 0.882083666845889E-007 0.105915317673613E-006 0.128266326904678E-006 + 0.157044197814751E-006 0.195096460816394E-006 0.247209476783927E-006 + 0.322480471821184E-006 0.440884175625731E-006 0.659774862332419E-006 + 0.128658812443764E-005 0.582731514786882E-004 0.123783328041370E-003 + 0.181116318230291E-003 0.240703232085564E-003 0.305954131248838E-003 + 0.379164405170145E-003 0.462439695566973E-003 0.558008796617938E-003 + 0.668395869291960E-003 0.796559517668277E-003 0.946036425936121E-003 + 0.112110959712191E-002 0.132701754203089E-002 0.157022233648087E-002 + 0.185875917540079E-002 0.220269767785286E-002 0.261475625269881E-002 + 0.311112617622434E-002 0.371258247115215E-002 0.444598408525905E-002 + 0.534629288530479E-002 0.645925736021730E-002 0.784487853792998E-002 + 0.958161918025667E-002 0.117708522741237E-001 0.145399431228051E-001 + 0.180402347900412E-001 0.224333399192922E-001 0.278586854090844E-001 + 0.343855198062251E-001 0.419780223932370E-001 0.505119067831103E-001 + 0.598210035092890E-001 0.696899511224836E-001 0.798107101229206E-001 + 0.898584652873494E-001 0.997015005285226E-001 0.109501462017747E+000 + 0.119534196202159E+000 0.129884949896799E+000 0.140302557041580E+000 + 0.150344982639318E+000 0.159702466038025E+000 0.168432407829581E+000 + 0.176919583228573E+000 0.185617489417293E+000 0.194777486377810E+000 + 0.204326447106807E+000 0.213928155331154E+000 0.223169568326740E+000 + 0.231771198764289E+000 0.239719964047351E+000 0.247259918918371E+000 + 0.254752179016392E+000 0.262490940806520E+000 0.270575910536129E+000 + 0.278892022651135E+000 0.287188181313670E+000 0.295207566143813E+000 + 0.302803634753148E+000 0.309986389683636E+000 0.316886393757445E+000 + 0.323671888138721E+000 0.330471286086014E+000 0.337334523112720E+000 + 0.344236245995985E+000 0.351104317262581E+000 0.357854195637263E+000 + 0.364416800499079E+000 0.370755409719670E+000 0.376870897521501E+000 + 0.382795205817906E+000 0.388574458764937E+000 0.394247430953143E+000 + 0.399829184032285E+000 0.405308254079635E+000 0.410657630933307E+000 + 0.415851173508438E+000 0.420875313562685E+000 0.425731217536083E+000 + 0.430429421458946E+000 0.434982381268167E+000 0.439399522042989E+000 + 0.443686349646696E+000 0.447846543409514E+000 0.451884933816259E+000 + 0.455809708595464E+000 0.459633245344226E+000 0.463371867561836E+000 + 0.467045174180455E+000 0.470675426319799E+000 0.474287094344867E+000 + 0.477906396287574E+000 0.481560621393933E+000 0.485277153228999E+000 + 0.489082249488008E+000 0.492999722959841E+000 0.497049693619777E+000 + 0.501247566448805E+000 0.505603349434692E+000 0.510121370355379E+000 + 0.514800389399702E+000 0.519634050395360E+000 0.524611577525349E+000 + 0.529718611515426E+000 0.534938086699727E+000 0.540251070932711E+000 + 0.545637515966593E+000 0.551076890347700E+000 0.556548686505758E+000 + 0.562032807348203E+000 0.567509845755991E+000 0.572961274088199E+000 + 0.578369561464068E+000 0.583718235360360E+000 0.588991901820926E+000 + 0.594176235953132E+000 0.599257951812026E+000 0.604224758527914E+000 + 0.609065307767862E+000 0.613769136375213E+000 0.618326607232879E+000 + 0.622728850899116E+000 0.626967710190022E+000 0.631035689476534E+000 + 0.634925909942852E+000 0.638632071430198E+000 0.642148420858006E+000 + 0.645469726708724E+000 0.648591258800922E+000 0.651508772612980E+000 + 0.654218497720534E+000 0.656717130363421E+000 0.659001830597010E+000 + 0.661070224770669E+000 0.662920414113923E+000 0.664550990001252E+000 + 0.665961056084037E+000 0.667150257050372E+000 0.668118813427413E+000 + 0.668867561659028E+000 0.669397998685140E+000 0.669712330359997E+000 + 0.669813523174351E+000 0.669705358787122E+000 0.669392490757757E+000 + 0.668880502585786E+000 0.668175965746695E+000 0.667286495935176E+000 + 0.666220805258799E+000 0.664988747729839E+000 0.663601355106410E+000 + 0.662070859947030E+000 0.660410702664392E+000 0.658635519399849E+000 + 0.656761107709894E+000 0.654804367391898E+000 0.652783214313464E+000 + 0.650716465872887E+000 0.648623697708779E+000 0.646525072468065E+000 + 0.644441142766019E+000 0.642392631861192E+000 0.640400196879259E+000 + 0.638484180586398E+000 0.636664358584582E+000 0.634959689317336E+000 + 0.633388074367159E+000 0.631966136181738E+000 0.630709019610657E+000 + 0.629630222534028E+000 0.628741459516398E+000 0.628052560938160E+000 + 0.627571408560483E+000 0.627303907075833E+000 0.627253989967589E+000 + 0.627423657007636E+000 0.627813039984549E+000 0.628420492777990E+000 + 0.629242701655138E+000 0.630274811626192E+000 0.631510564816731E+000 + 0.632942447051062E+000 0.634561839153866E+000 0.636359169835114E+000 + 0.638324067399991E+000 0.640445507904483E+000 0.642711957746492E+000 + 0.645111509035889E+000 0.647632006420650E+000 0.650261164359483E+000 + 0.652986674122618E+000 0.655796300070307E+000 0.658677965004575E+000 + 0.661619824608487E+000 0.664610331180488E+000 0.667638287036187E+000 + 0.670692888084999E+000 0.673763758194940E+000 0.676840975036075E+000 + 0.679915088143751E+000 0.682977129970287E+000 0.686018620702387E+000 + 0.689031567615595E+000 0.692008459720926E+000 0.694942258435298E+000 + 0.697826384978520E+000 0.700654705165213E+000 0.703421512218795E+000 + 0.706121508184721E+000 0.708749784459281E+000 0.711301801878430E+000 + 0.713773370729569E+000 0.716160630961976E+000 0.718460032785493E+000 + 0.720668317771540E+000 0.722782500506292E+000 0.724799850815752E+000 + 0.726717876565968E+000 0.728534307059660E+000 0.730247077086588E+000 + 0.731854311728359E+000 0.733354312063857E+000 0.734745541952297E+000 + 0.736026616079137E+000 0.737196289429439E+000 0.738253448305858E+000 + 0.739197102936373E+000 0.740026381634929E+000 0.740740526396651E+000 + 0.741338889743995E+000 0.741820932601974E+000 0.742186222976686E+000 + 0.742434435242891E+000 0.742565349907872E+000 0.742578853799976E+000 + 0.742474940716784E+000 0.742253712645489E+000 0.741915381723375E+000 + 0.741460273131182E+000 0.740888829103050E+000 0.740201614197002E+000 + 0.739399321906918E+000 0.738482782622942E+000 0.737452972873711E+000 + 0.736311025723414E+000 0.735058242155250E+000 0.733696103260236E+000 + 0.732226283048392E+000 0.730650661739398E+000 0.728971339406203E+000 + 0.727190649893426E+000 0.725311174951636E+000 0.723335758542047E+000 + 0.721267521258884E+000 0.719109874791765E+000 0.716866536310141E+000 + 0.714541542601444E+000 0.712139263740164E+000 0.709664416012047E+000 + 0.707122073771231E+000 0.704517679870795E+000 0.701857054281241E+000 + 0.699146400495766E+000 0.696392309315772E+000 0.693601759613182E+000 + 0.690782115676983E+000 0.687941120768994E+000 0.685086886540090E+000 + 0.682227877990526E+000 0.679372893701745E+000 0.676531041119628E+000 + 0.673711706733098E+000 0.670924521066611E+000 0.668179318488867E+000 + 0.665486091932301E+000 0.662854942714162E+000 0.660296025748574E+000 + 0.657819490534878E+000 0.655435418397952E+000 0.653153756537344E+000 + 0.650984249510495E+000 0.648936368830474E+000 0.647019241397603E+000 + 0.645241577508605E+000 0.643611599196799E+000 0.642136969654604E+000 + 0.640824724478534E+000 0.639681205459600E+000 0.638711997622831E+000 + 0.637921870201309E+000 0.637314722215009E+000 0.636893533314856E+000 + 0.636660320546739E+000 0.636616101687972E+000 0.636760865806072E+000 + 0.637093551681348E+000 0.637612034717653E+000 0.638313122925870E+000 + 0.639192562507902E+000 0.640245053475188E+000 0.641464275612757E+000 + 0.642842924939161E+000 0.644372760617961E+000 0.646044662052481E+000 + 0.647848695649229E+000 0.649774190478809E+000 0.651809821808924E+000 + 0.653943701246959E+000 0.656163472024224E+000 0.658456407793588E+000 + 0.660809513207422E+000 0.663209624501226E+000 0.665643508332344E+000 + 0.668097957212047E+000 0.670559880016865E+000 0.673016386262126E+000 + 0.675454863055435E+000 0.677863043906609E+000 0.680229068837995E+000 + 0.682541535504533E+000 0.684789541279848E+000 0.686962716488080E+000 + 0.689051249151058E+000 0.691045901774796E+000 0.692938020817174E+000 + 0.694719539561699E+000 0.696382975174262E+000 0.697921420744684E+000 + 0.699328533117126E+000 0.700598517295723E+000 0.701726108177516E+000 + 0.702706550314445E+000 0.703535576342679E+000 0.704209384642680E+000 + 0.704724616711189E+000 0.705078334642386E+000 0.705267999035743E+000 + 0.705291447579233E+000 0.705146874503270E+000 0.704832811065451E+000 + 0.704348107207315E+000 0.703691914518004E+000 0.702863670637528E+000 + 0.701863085228560E+000 0.700690127630917E+000 0.699345016286993E+000 + 0.697828209985385E+000 0.696140400928905E+000 0.694282509573625E+000 + 0.692255681166503E+000 0.690061283870918E+000 0.687700908379577E+000 + 0.685176368931208E+000 0.682489705684930E+000 0.679643188450178E+000 + 0.676639321811457E+000 0.673480851716360E+000 0.670170773605658E+000 + 0.666712342153792E+000 0.663109082658587E+000 0.659364804077964E+000 + 0.655483613665906E+000 0.651469933119884E+000 0.647328516122258E+000 + 0.643064467142549E+000 0.638683261363047E+000 0.634190765592848E+000 + 0.629593260035932E+000 0.624897460770232E+000 0.620110542768872E+000 + 0.615240163247820E+000 0.610294485054376E+000 0.605282199719354E+000 + 0.600212549684061E+000 0.595095349086552E+000 0.589941002346912E+000 + 0.584760519634083E+000 0.579565528119341E+000 0.574368277723002E+000 + 0.569181639835724E+000 0.564019097240091E+000 0.558894723169887E+000 + 0.553823147128073E+000 0.548819504745374E+000 0.543899368618954E+000 + 0.539078656750889E+000 0.534373514952591E+000 0.529800169457530E+000 + 0.525374746075717E+000 0.521113052647362E+000 0.517030322450660E+000 + 0.513140917754094E+000 0.509457995040421E+000 0.505993136695474E+000 + 0.502755958185890E+000 0.499753704817595E+000 0.496990857695663E+000 + 0.494468773819025E+000 0.492185389352097E+000 0.490135016823409E+000 + 0.488308265127369E+000 0.486692104934936E+000 0.485270091399784E+000 + 0.484022741904647E+000 0.482928051171549E+000 0.481962112242491E+000 + 0.481099802382570E+000 0.480315489362157E+000 0.479583715173173E+000 + 0.478879818313722E+000 0.478180459243907E+000 0.477464015829942E+000 + 0.476710820542628E+000 0.475903226518079E+000 0.475025521316864E+000 + 0.474063752029003E+000 0.473005566139601E+000 0.471840182502229E+000 + 0.470558563240403E+000 0.469153759156320E+000 0.467621278029263E+000 + 0.465959231461535E+000 0.464168009075314E+000 0.462249341870099E+000 + 0.460204837405794E+000 0.458034335468446E+000 0.455734643121874E+000 + 0.453299253605140E+000 0.450719460810091E+000 0.447986855411374E+000 + 0.445096637736526E+000 0.442050700315196E+000 0.438859240734661E+000 + 0.435539921083145E+000 0.432114299988132E+000 0.428602234177821E+000 + 0.425015822842970E+000 0.421354864650065E+000 0.417605487716632E+000 + 0.413742671663801E+000 0.409736172709820E+000 0.405558357650551E+000 + 0.401191975942170E+000 0.396635990761740E+000 0.391908063428499E+000 + 0.387042917315380E+000 0.382086491706510E+000 0.377086553342126E+000 + 0.372081290009736E+000 0.367088264989217E+000 0.362096690783815E+000 + 0.357065913696236E+000 0.351931971791994E+000 0.346622038511559E+000 + 0.341073883035566E+000 0.335255066921741E+000 0.329175619053095E+000 + 0.322889221384540E+000 0.316481354927889E+000 0.310047140604859E+000 + 0.303665036106298E+000 0.297373921324141E+000 0.291160258398195E+000 + 0.284959482700629E+000 0.278672173417380E+000 0.272191393454601E+000 + 0.265433735223301E+000 0.258364491592431E+000 0.251008388656991E+000 + 0.243441700613792E+000 0.235767849276718E+000 0.228084306801194E+000 + 0.220451637260473E+000 0.212874930244519E+000 0.205304047236647E+000 + 0.197653087392565E+000 0.189832719023621E+000 0.181783547977685E+000 + 0.173497217281749E+000 0.165016492198171E+000 0.156415134355582E+000 + 0.147768114822807E+000 0.139127015688616E+000 0.130511914306718E+000 + 0.121921880176295E+000 0.113356551934339E+000 0.104836298677168E+000 + 0.964109152525320E-001 0.881548195826972E-001 0.801544512296703E-001 + 0.724956593030596E-001 0.652552425267228E-001 0.584961253375904E-001 + 0.522640435865424E-001 0.465849879157630E-001 0.414642461523594E-001 + 0.368879152463445E-001 0.328266854251969E-001 0.292408038895323E-001 + 0.260849893806614E-001 0.233124770126132E-001 0.208778903071096E-001 + 0.187390051151278E-001 0.168576410356717E-001 0.151999467804507E-001 + 0.137363073027340E-001 0.124410411976715E-001 0.112920014318274E-001 + 0.102701494146966E-001 0.935914233576769E-002 0.854495412934428E-002 + 0.781553845103215E-002 0.716053514541947E-002 0.657101799875204E-002 + 0.603927983694503E-002 0.555865042718948E-002 0.512334265913581E-002 + 0.472832281104825E-002 0.436920116782224E-002 0.404213975221943E-002 + 0.374377440465520E-002 0.347114887699067E-002 0.322165898237312E-002 + 0.299300516624862E-002 0.278315203125890E-002 0.259029434063264E-002 + 0.241282684955849E-002 0.224931955366663E-002 0.209849584291869E-002 + 0.195921379516279E-002 0.183045001786323E-002 0.171128565712681E-002 + 0.160089425453150E-002 0.149853118316769E-002 0.140352443658890E-002 + 0.131526650783324E-002 0.123320764099751E-002 0.115684916979881E-002 + 0.108573841199053E-002 0.101946378620554E-002 0.957650579489372E-003 + 0.899957203506541E-003 0.846071876936376E-003 0.795709680319407E-003 + 0.748609937022738E-003 0.704533880316205E-003 0.663262571916381E-003 + 0.624595041966120E-003 0.588346624327370E-003 0.554347464472405E-003 + 0.522441180130520E-003 0.492483657363782E-003 0.464341935994625E-003 + 0.437893361302412E-003 0.413024501908413E-003 0.389630493012750E-003 + 0.367614279117003E-003 0.346885961288113E-003 0.327362205221026E-003 + 0.308965703830846E-003 0.291624688810647E-003 0.275272486216569E-003 + 0.259847111684184E-003 0.245290901364099E-003 0.231550175083901E-003 + 0.218574928619814E-003 0.206318552288956E-003 0.194737573365097E-003 + 0.183791420078668E-003 0.173442205189747E-003 0.163654527326861E-003 + 0.154395288463153E-003 0.145633526060823E-003 0.137340258560154E-003 + 0.129488343011158E-003 0.122052343761134E-003 0.115008411209710E-003 + 0.108334169730621E-003 0.102008613937716E-003 0.960120125378680E-004 + 0.903258120109589E-004 0.849325827468050E-004 0.798158964804006E-004 + 0.749602851512958E-004 0.703511649877475E-004 0.659747726322419E-004 + 0.618181046634141E-004 0.578688599384865E-004 0.541153841320119E-004 + 0.505466157700323E-004 0.471520329337070E-004 0.439215996210011E-004 + 0.408457104703610E-004 0.379151321208436E-004 0.351209388274452E-004 + 0.324544389271330E-004 0.299070871266293E-004 0.274703749280106E-004 + 0.251356870355556E-004 0.228941037574353E-004 0.207361150934789E-004 + 0.186511845796605E-004 0.166270441580683E-004 0.146484749195124E-004 + 0.126950173198013E-004 0.107361786587406E-004 0.871973065839466E-005 + 0.653512389028664E-005 0.382278729989515E-005 0.946155585562243E-007 + 0.453204278319362E-007 0.316598184874723E-007 0.245133246746490E-007 + 0.199392705208727E-007 0.166961488501214E-007 0.142493720817850E-007 + 0.123248698999761E-007 0.107652807961392E-007 0.947272619419419E-008 + 0.838257781930914E-008 0.745013515542249E-008 0.664330989845414E-008 + 0.593835317546618E-008 0.531723138127760E-008 0.476594542770417E-008 + 0.427341489840001E-008 0.383071336813639E-008 0.343052823245933E-008 + 0.306676774329795E-008 0.273426430179337E-008 0.242854084592752E-008 + 0.214560965598309E-008 0.188178185773501E-008 0.163344872336477E-008 + 0.139677139709321E-008 0.116712431900515E-008 0.937828246159490E-009 + 0.696290067349007E-009 0.404007282023703E-009 0.994885884589149E-011 + 0.474626372671790E-011 0.330449671598274E-011 0.255260140074445E-011 + 0.207379651710081E-011 0.173643202991344E-011 0.148382032162895E-011 + 0.128672062475651E-011 0.112835258960953E-011 0.998267275543977E-012 + 0.889562072074504E-012 0.797463998416220E-012 0.718550568203018E-012 + 0.650294068784534E-012 0.590781359591763E-012 0.538534318709406E-012 + 0.492390711144193E-012 0.451422763816221E-012 0.414880067273836E-012 + 0.382148631102912E-012 0.352720940062182E-012 0.326173670682217E-012 + 0.302150849057508E-012 0.280350942685535E-012 0.260516842452119E-012 + 0.242427998724240E-012 0.225894184208918E-012 0.210750500089749E-012 + 0.196853342870102E-012 0.184077121063485E-012 0.172311562642869E-012 + 0.161459491887382E-012 0.151434982231844E-012 0.142161812493031E-012 + 0.133572169595821E-012 0.125605552873210E-012 0.118207844197558E-012 + 0.111330515303175E-012 0.104929949220452E-012 0.989668570904255E-013 + 0.934057750848564E-013 0.882146288947685E-013 0.833643554602348E-013 + 0.788285733766812E-013 0.745832948586272E-013 0.706066733019617E-013 + 0.668787814499979E-013 0.633814159494618E-013 +contact_currents :real:1:1 + -0.171443820958272E-004 +dipole_moments :real:2:3,1 + 0.000000000000000E+000 0.000000000000000E+000 -0.989982454547874E+000 +scaled_dipole :real:2:3,1 + 0.000000000000000E+000 0.000000000000000E+000 -0.989982454547874E+000 diff --git a/test/app/dftb+/transport/deph_H5/dftb_in.hsd b/test/app/dftb+/transport/deph_H5/dftb_in.hsd new file mode 100644 index 0000000000..8753e3de7a --- /dev/null +++ b/test/app/dftb+/transport/deph_H5/dftb_in.hsd @@ -0,0 +1,97 @@ +Geometry = GenFormat { +<<< 'H5.gen' +} + +Transport { + Device { + AtomRange = 1 5 + } + Contact { + Id = "source" + AtomRange = 6 15 + Potential [eV] = -0.150 + FermiLevel [eV] = -6.407593834885180861 + Temperature = 0.00001 + } + Contact { + Id = "drain" + AtomRange = 16 25 + Potential [eV] = +0.150 + FermiLevel [eV] = -6.407593834885180861 + Temperature = 0.00001 + } + Task = UploadContacts{} + readBinaryContact = No +} + +Hamiltonian = DFTB { + SCC =Yes + MaxSCCIterations = 15 + #ConvergentSCCOnly = No + + MaxAngularMomentum = { + H = "s" + } + Electrostatics = Poisson { + Poissonbox [Angstrom] = 10.0 10.0 100.0 + MinimalGrid [Angstrom] = 0.3 0.3 0.3 + AtomDensityCutoff [Angstrom] = 2.000 + } + SlaterKosterFiles = Type2FileNames { + Prefix = "slakos/origin/mio-1-1/" + Separator = "-" + Suffix = ".skf" + } + Solver = GreensFunction{ + #verbosity = 100 + contourPoints = {24 24} + realAxisPoints = 16 + EnclosedPoles = 0 + } + #Solver = TransportOnly{} +} + +Dephasing { + Elastic = Diagonal{ + Coupling [eV] = Constant { 0.400 } + MaxSCBAIterations = 10 + } +} + +Analysis = { + #Compatible with coherent or elastic scattering + TunnelingAndDos{ + #verbosity = 90 + EnergyRange [eV] = -9.00 -1.85 + EnergyStep [eV] = 0.01 + ComputeLDos = Yes + #NOTE: localDOS is computed only without dephasing. + # Possibly this can be adjusted as DOS goes with Gr which is computed + } + #Compatible with inelastic scattering + #LayerCurrents { + # verbosity = 70 + # EnergyRange [eV] = -9.00 -1.85 + # EnergyStep [eV] = 0.01 + #} + #MeirWingreen{ + # verbosity = 70 + # EnergyRange [eV] = -7.00 -5.48 + # EnergyStep [eV] = 0.01 + #} +} + +Options = { + WriteAutotestTag = Yes +} + +ParserOptions = { + ParserVersion = 10 +} + +Parallel = { + Blacs{BlockSize=2} + # Allow OMP threads explicitely to test for hybrid parallelisation with + # MPI-binary. (Check the manual before using this in production runs!) + UseOmpThreads = Yes +} diff --git a/test/app/dftb+/transport/deph_H5/shiftcont_drain.dat b/test/app/dftb+/transport/deph_H5/shiftcont_drain.dat new file mode 100644 index 0000000000..3d0f7a6931 --- /dev/null +++ b/test/app/dftb+/transport/deph_H5/shiftcont_drain.dat @@ -0,0 +1,6 @@ + 2 + 10 1 1 1 F + 1 1 1 1 1 1 1 1 1 1 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.99999999999999745 1.0000000000000013 0.99999999999999967 1.0000000000000000 1.0000000000000002 1.0000000000000011 1.0000000000000002 1.0000000000000002 1.0000000000000007 1.0000000000000002 + Fermi level : -0.235474745317908463 H -6.407593834885182638 eV diff --git a/test/app/dftb+/transport/deph_H5/shiftcont_source.dat b/test/app/dftb+/transport/deph_H5/shiftcont_source.dat new file mode 100644 index 0000000000..6ce94afc61 --- /dev/null +++ b/test/app/dftb+/transport/deph_H5/shiftcont_source.dat @@ -0,0 +1,6 @@ + 2 + 10 1 1 1 F + 1 1 1 1 1 1 1 1 1 1 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 1.0000000000000013 0.99999999999999967 1.0000000000000020 0.99999999999999800 1.0000000000000020 0.99999999999999933 1.0000000000000011 0.99999999999999878 1.0000000000000009 0.99999999999999989 + Fermi level : -0.235474745317908407 H -6.407593834885180861 eV diff --git a/test/app/dftb+/transport/deph_H5/slakos b/test/app/dftb+/transport/deph_H5/slakos new file mode 120000 index 0000000000..5f187e386c --- /dev/null +++ b/test/app/dftb+/transport/deph_H5/slakos @@ -0,0 +1 @@ +../../../../../external/slakos \ No newline at end of file diff --git a/test/app/dftb+/transport/inelastic_H-sheet/H-H-noS.skf b/test/app/dftb+/transport/inelastic_H-sheet/H-H-noS.skf new file mode 120000 index 0000000000..a57783e7df --- /dev/null +++ b/test/app/dftb+/transport/inelastic_H-sheet/H-H-noS.skf @@ -0,0 +1 @@ +../../../../../external/slakos/origin/transtest/H-H-noS.skf \ No newline at end of file diff --git a/test/app/dftb+/transport/inelastic_H-sheet/_autotest.tag b/test/app/dftb+/transport/inelastic_H-sheet/_autotest.tag new file mode 100644 index 0000000000..1856e4d707 --- /dev/null +++ b/test/app/dftb+/transport/inelastic_H-sheet/_autotest.tag @@ -0,0 +1,120 @@ +cell_volume :real:0: + 0.215946657187333E+005 +orbital_charges :real:2:1,80 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.999999999999999E+000 0.100000000000000E+001 0.999999999999999E+000 + 0.999999999999999E+000 0.100000000000000E+001 0.100000000000000E+001 + 0.100000000000000E+001 0.100000000000000E+001 0.100000000000000E+001 + 0.100000000000000E+001 0.100000000000000E+001 0.100000000000000E+001 + 0.100000000000000E+001 0.100000000000000E+001 0.100000000000000E+001 + 0.100000000000000E+001 0.100000000000000E+001 0.100000000000000E+001 + 0.100000000000000E+001 0.100000000000000E+001 0.100000000000000E+001 + 0.100000000000000E+001 0.100000000000000E+001 0.100000000000000E+001 + 0.100000000000000E+001 0.100000000000000E+001 0.100000000000000E+001 + 0.100000000000000E+001 0.100000000000000E+001 0.100000000000000E+001 + 0.100000000000000E+001 0.100000000000000E+001 +total_energy :real:0: + -0.836655194403914E-001 +end_coords :real:2:3,80 + 0.000000000000000E+000 0.000000000000000E+000 0.245664378515260E+002 + 0.000000000000000E+000 0.188972598857892E+001 0.245664378515260E+002 + 0.000000000000000E+000 0.377945197715785E+001 0.245664378515260E+002 + 0.000000000000000E+000 0.566917796573677E+001 0.245664378515260E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.264561638401049E+002 + 0.000000000000000E+000 0.188972598857892E+001 0.264561638401049E+002 + 0.000000000000000E+000 0.377945197715785E+001 0.264561638401049E+002 + 0.000000000000000E+000 0.566917796573677E+001 0.264561638401049E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.283458898286838E+002 + 0.000000000000000E+000 0.188972598857892E+001 0.283458898286838E+002 + 0.000000000000000E+000 0.377945197715785E+001 0.283458898286838E+002 + 0.000000000000000E+000 0.566917796573677E+001 0.283458898286838E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.302356158172628E+002 + 0.000000000000000E+000 0.188972598857892E+001 0.302356158172628E+002 + 0.000000000000000E+000 0.377945197715785E+001 0.302356158172628E+002 + 0.000000000000000E+000 0.566917796573677E+001 0.302356158172628E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.321253418058417E+002 + 0.000000000000000E+000 0.188972598857892E+001 0.321253418058417E+002 + 0.000000000000000E+000 0.377945197715785E+001 0.321253418058417E+002 + 0.000000000000000E+000 0.566917796573677E+001 0.321253418058417E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.340150677944206E+002 + 0.000000000000000E+000 0.188972598857892E+001 0.340150677944206E+002 + 0.000000000000000E+000 0.377945197715785E+001 0.340150677944206E+002 + 0.000000000000000E+000 0.566917796573677E+001 0.340150677944206E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.359047937829995E+002 + 0.000000000000000E+000 0.188972598857892E+001 0.359047937829995E+002 + 0.000000000000000E+000 0.377945197715785E+001 0.359047937829995E+002 + 0.000000000000000E+000 0.566917796573677E+001 0.359047937829995E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.377945197715785E+002 + 0.000000000000000E+000 0.188972598857892E+001 0.377945197715785E+002 + 0.000000000000000E+000 0.377945197715785E+001 0.377945197715785E+002 + 0.000000000000000E+000 0.566917796573677E+001 0.377945197715785E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.396842457601574E+002 + 0.000000000000000E+000 0.188972598857892E+001 0.396842457601574E+002 + 0.000000000000000E+000 0.377945197715785E+001 0.396842457601574E+002 + 0.000000000000000E+000 0.566917796573677E+001 0.396842457601574E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.415739717487363E+002 + 0.000000000000000E+000 0.188972598857892E+001 0.415739717487363E+002 + 0.000000000000000E+000 0.377945197715785E+001 0.415739717487363E+002 + 0.000000000000000E+000 0.566917796573677E+001 0.415739717487363E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.434636977373152E+002 + 0.000000000000000E+000 0.188972598857892E+001 0.434636977373152E+002 + 0.000000000000000E+000 0.377945197715785E+001 0.434636977373152E+002 + 0.000000000000000E+000 0.566917796573677E+001 0.434636977373152E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.453534237258942E+002 + 0.000000000000000E+000 0.188972598857892E+001 0.453534237258942E+002 + 0.000000000000000E+000 0.377945197715785E+001 0.453534237258942E+002 + 0.000000000000000E+000 0.566917796573677E+001 0.453534237258942E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.472431497144731E+002 + 0.000000000000000E+000 0.188972598857892E+001 0.472431497144731E+002 + 0.000000000000000E+000 0.377945197715785E+001 0.472431497144731E+002 + 0.000000000000000E+000 0.566917796573677E+001 0.472431497144731E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.491328757030520E+002 + 0.000000000000000E+000 0.188972598857892E+001 0.491328757030520E+002 + 0.000000000000000E+000 0.377945197715785E+001 0.491328757030520E+002 + 0.000000000000000E+000 0.566917796573677E+001 0.491328757030520E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.510226016916309E+002 + 0.000000000000000E+000 0.188972598857892E+001 0.510226016916309E+002 + 0.000000000000000E+000 0.377945197715785E+001 0.510226016916309E+002 + 0.000000000000000E+000 0.566917796573677E+001 0.510226016916309E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.529123276802098E+002 + 0.000000000000000E+000 0.188972598857892E+001 0.529123276802098E+002 + 0.000000000000000E+000 0.377945197715785E+001 0.529123276802098E+002 + 0.000000000000000E+000 0.566917796573677E+001 0.529123276802098E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.207869858743682E+002 + 0.000000000000000E+000 0.188972598857892E+001 0.207869858743682E+002 + 0.000000000000000E+000 0.377945197715785E+001 0.207869858743682E+002 + 0.000000000000000E+000 0.566917796573677E+001 0.207869858743682E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.226767118629471E+002 + 0.000000000000000E+000 0.188972598857892E+001 0.226767118629471E+002 + 0.000000000000000E+000 0.377945197715785E+001 0.226767118629471E+002 + 0.000000000000000E+000 0.566917796573677E+001 0.226767118629471E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.170075338972103E+002 + 0.000000000000000E+000 0.188972598857892E+001 0.170075338972103E+002 + 0.000000000000000E+000 0.377945197715785E+001 0.170075338972103E+002 + 0.000000000000000E+000 0.566917796573677E+001 0.170075338972103E+002 + 0.000000000000000E+000 0.000000000000000E+000 0.188972598857892E+002 + 0.000000000000000E+000 0.188972598857892E+001 0.188972598857892E+002 + 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 +dipole_moments :real:2:3,1 + 0.000000000000000E+000 0.136060271177682E+003 0.167807667785808E+004 +scaled_dipole :real:2:3,1 + 0.000000000000000E+000 0.136060271177682E+003 0.167807667785808E+004 diff --git a/test/app/dftb+/transport/inelastic_H-sheet/dftb_in.hsd b/test/app/dftb+/transport/inelastic_H-sheet/dftb_in.hsd new file mode 100644 index 0000000000..72b7d5fc01 --- /dev/null +++ b/test/app/dftb+/transport/inelastic_H-sheet/dftb_in.hsd @@ -0,0 +1,128 @@ +# In this test there are 4 x 12 H-Atoms. +# The 4 H atoms form an equivalent number of subbands at energies, E0_n = -2t, 0 (x2), +2t +# E_1 = -t - 2t cos(kz * z) +# E_2 = 0 - 2t cos(kz * z) +# E_3 = 0 - 2t cos(kz * z) +# E_4 = +t - 2t cos(kz * z) + + +geometry = genformat { +<<< "h-sheet.gen" +} + +transport { + device { + atomrange = 1 48 + FirstLayerAtoms = 1 9 17 25 33 41 + } + contact { + Id = "Source" + atomrange = 49 64 + #FermiLevel [eV] = -4.214698951628502499 + potential [eV] = 0.05 + } + contact { + Id = "Drain" + atomrange = 65 80 + #FermiLevel [eV] = -4.214698951628502499 + potential [eV] = -0.050 + } + + + #!task = ContactHamiltonian{ + # ContactId = "Source" + #} +} + +hamiltonian = dftb { + scc = yes + scctolerance = 1e-6 + maxscciterations = 1 + ConvergentSCCOnly = No + #ReadInitialCharges = Yes + maxangularmomentum = { + h = s + } + + filling = Fermi { + Temperature [K] = 0 + } + + KPointsAndWeights = SupercellFolding { + 1 0 0 + 0 16 0 + 0 0 1 + 0.0 0.5 0.0 + } + + Electrostatics = Poisson { + MinimalGrid [Angstrom] = 0.3 0.2 0.3 + AtomDensityCutoff [Angstrom] = 2.000 + SavePotential = Yes + PoissonAccuracy = 1e-7 + BuildBulkPotential = No + #RecomputeAfterDensity = Yes + } + + #!Electrostatics = gammafunctional{} + + slaterkosterfiles = { + H-H = "H-H-noS.skf" + } + + Solver = GreensFunction{ + ContourPoints = 0 0 + RealAxisPoints = 0 + EnclosedPoles = 0 + } + #!Solver = DivideAndConquer{} +} + +Dephasing { + Elastic = Diagonal{ + Coupling [eV] = Constant { 1.0 } + MaxSCBAIterations = 10 + } + Inelastic = PolarOptical{ + Coupling = Constant { 1.0 } + PhononFrequency [eV] = 0.1 + EpsInfinity = 1.0 + Eps0 = 3.0 + ScreeningLength = 10.0 + MaxSCBAIterations = 50 + SCBATolerance = 1e-7 + Tridiagonal = Yes + } + #Inelastic = NonPolarOptical{ + # Coupling = Constant { 1.0 } + # PhononFrequency [eV] = 0.2 + # DeformationPotential [eV] = 0.10 + # MaxSCBAIterations = 10 + # SCBATolerance = 1e-8 + # Tridiagonal = Yes + #} +} + +Analysis{ + LayerCurrents{ + Verbosity = 31 + EnergyRange [eV] = -5.00 -3.10 + EnergyStep [eV] = 0.02 + } +} + +Parallel = { + Blacs{BlockSize=2} + # Allow OMP threads explicitely to test for hybrid parallelisation with + # MPI-binary. (Check the manual before using this in production runs!) + UseOmpThreads = Yes + Groups = 2 +} + +options = { + writeautotesttag = yes +} + +parseroptions = { + parserversion = 6 +} diff --git a/test/app/dftb+/transport/inelastic_H-sheet/h-sheet.gen b/test/app/dftb+/transport/inelastic_H-sheet/h-sheet.gen new file mode 100644 index 0000000000..3e6cfa3fd8 --- /dev/null +++ b/test/app/dftb+/transport/inelastic_H-sheet/h-sheet.gen @@ -0,0 +1,86 @@ + 80 S + H + 20 1 0.000000000000 0.000000000000 13.000000000000 + 20 1 0.000000000000 1.000000000000 13.000000000000 + 20 1 0.000000000000 2.000000000000 13.000000000000 + 20 1 0.000000000000 3.000000000000 13.000000000000 + 21 1 0.000000000000 0.000000000000 14.000000000000 + 21 1 0.000000000000 1.000000000000 14.000000000000 + 21 1 0.000000000000 2.000000000000 14.000000000000 + 21 1 0.000000000000 3.000000000000 14.000000000000 + 20 1 0.000000000000 0.000000000000 15.000000000000 + 20 1 0.000000000000 1.000000000000 15.000000000000 + 20 1 0.000000000000 2.000000000000 15.000000000000 + 20 1 0.000000000000 3.000000000000 15.000000000000 + 21 1 0.000000000000 0.000000000000 16.000000000000 + 21 1 0.000000000000 1.000000000000 16.000000000000 + 21 1 0.000000000000 2.000000000000 16.000000000000 + 21 1 0.000000000000 3.000000000000 16.000000000000 + 20 1 0.000000000000 0.000000000000 17.000000000000 + 20 1 0.000000000000 1.000000000000 17.000000000000 + 20 1 0.000000000000 2.000000000000 17.000000000000 + 20 1 0.000000000000 3.000000000000 17.000000000000 + 21 1 0.000000000000 0.000000000000 18.000000000000 + 21 1 0.000000000000 1.000000000000 18.000000000000 + 21 1 0.000000000000 2.000000000000 18.000000000000 + 21 1 0.000000000000 3.000000000000 18.000000000000 + 20 1 0.000000000000 0.000000000000 19.000000000000 + 20 1 0.000000000000 1.000000000000 19.000000000000 + 20 1 0.000000000000 2.000000000000 19.000000000000 + 20 1 0.000000000000 3.000000000000 19.000000000000 + 21 1 0.000000000000 0.000000000000 20.000000000000 + 21 1 0.000000000000 1.000000000000 20.000000000000 + 21 1 0.000000000000 2.000000000000 20.000000000000 + 21 1 0.000000000000 3.000000000000 20.000000000000 + 20 1 0.000000000000 0.000000000000 21.000000000000 + 20 1 0.000000000000 1.000000000000 21.000000000000 + 20 1 0.000000000000 2.000000000000 21.000000000000 + 20 1 0.000000000000 3.000000000000 21.000000000000 + 21 1 0.000000000000 0.000000000000 22.000000000000 + 21 1 0.000000000000 1.000000000000 22.000000000000 + 21 1 0.000000000000 2.000000000000 22.000000000000 + 21 1 0.000000000000 3.000000000000 22.000000000000 + 20 1 0.000000000000 0.000000000000 23.000000000000 + 20 1 0.000000000000 1.000000000000 23.000000000000 + 20 1 0.000000000000 2.000000000000 23.000000000000 + 20 1 0.000000000000 3.000000000000 23.000000000000 + 21 1 0.000000000000 0.000000000000 24.000000000000 + 21 1 0.000000000000 1.000000000000 24.000000000000 + 21 1 0.000000000000 2.000000000000 24.000000000000 + 21 1 0.000000000000 3.000000000000 24.000000000000 + 20 1 0.000000000000 0.000000000000 25.000000000000 + 20 1 0.000000000000 1.000000000000 25.000000000000 + 20 1 0.000000000000 2.000000000000 25.000000000000 + 20 1 0.000000000000 3.000000000000 25.000000000000 + 21 1 0.000000000000 0.000000000000 26.000000000000 + 21 1 0.000000000000 1.000000000000 26.000000000000 + 21 1 0.000000000000 2.000000000000 26.000000000000 + 21 1 0.000000000000 3.000000000000 26.000000000000 + 20 1 0.000000000000 0.000000000000 27.000000000000 + 20 1 0.000000000000 1.000000000000 27.000000000000 + 20 1 0.000000000000 2.000000000000 27.000000000000 + 20 1 0.000000000000 3.000000000000 27.000000000000 + 21 1 0.000000000000 0.000000000000 28.000000000000 + 21 1 0.000000000000 1.000000000000 28.000000000000 + 21 1 0.000000000000 2.000000000000 28.000000000000 + 21 1 0.000000000000 3.000000000000 28.000000000000 + 20 1 0.000000000000 0.000000000000 11.000000000000 + 20 1 0.000000000000 1.000000000000 11.000000000000 + 20 1 0.000000000000 2.000000000000 11.000000000000 + 20 1 0.000000000000 3.000000000000 11.000000000000 + 21 1 0.000000000000 0.000000000000 12.000000000000 + 21 1 0.000000000000 1.000000000000 12.000000000000 + 21 1 0.000000000000 2.000000000000 12.000000000000 + 21 1 0.000000000000 3.000000000000 12.000000000000 + 20 1 0.000000000000 0.000000000000 9.000000000000 + 20 1 0.000000000000 1.000000000000 9.000000000000 + 20 1 0.000000000000 2.000000000000 9.000000000000 + 20 1 0.000000000000 3.000000000000 9.000000000000 + 21 1 0.000000000000 0.000000000000 10.000000000000 + 21 1 0.000000000000 1.000000000000 10.000000000000 + 21 1 0.000000000000 2.000000000000 10.000000000000 + 21 1 0.000000000000 3.000000000000 10.000000000000 + 0.0 0.0 0.0 + 20.0000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 4.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 40.0000000000000 diff --git a/test/app/dftb+/transport/inelastic_H-sheet/shiftcont_drain.dat b/test/app/dftb+/transport/inelastic_H-sheet/shiftcont_drain.dat new file mode 100644 index 0000000000..fe76807163 --- /dev/null +++ b/test/app/dftb+/transport/inelastic_H-sheet/shiftcont_drain.dat @@ -0,0 +1,6 @@ + 2 + 16 1 1 1 F + 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 1.0000000000000000 1.0000000000000002 1.0000000000000002 1.0000000000000000 0.99999999999999989 0.99999999999999989 0.99999999999999989 0.99999999999999989 0.99999999999999989 0.99999999999999989 0.99999999999999989 0.99999999999999978 1.0000000000000000 1.0000000000000002 1.0000000000000002 1.0000000000000002 + Fermi level : -0.163001963114132620 H -4.435509092553480137 eV diff --git a/test/app/dftb+/transport/inelastic_H-sheet/shiftcont_source.dat b/test/app/dftb+/transport/inelastic_H-sheet/shiftcont_source.dat new file mode 100644 index 0000000000..217569bbde --- /dev/null +++ b/test/app/dftb+/transport/inelastic_H-sheet/shiftcont_source.dat @@ -0,0 +1,6 @@ + 2 + 16 1 1 1 F + 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.99999999999999922 0.99999999999999967 0.99999999999999944 0.99999999999999933 1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000007 1.0000000000000007 1.0000000000000007 1.0000000000000004 1.0000000000000000 1.0000000000000000 1.0000000000000000 1.0000000000000000 + Fermi level : -0.163001963114131204 H -4.435509092553441945 eV diff --git a/test/app/dftb+/transport/inelastic_H56/_autotest.tag b/test/app/dftb+/transport/inelastic_H56/_autotest.tag index 29b249ad10..dc28c2b52f 100644 --- a/test/app/dftb+/transport/inelastic_H56/_autotest.tag +++ b/test/app/dftb+/transport/inelastic_H56/_autotest.tag @@ -1,16 +1,16 @@ orbital_charges :real:2:1,56 - 0.964304436461000E+000 0.988766303493806E+000 0.991862356579731E+000 - 0.995352807344939E+000 0.995675521465277E+000 0.998108251807974E+000 - 0.997772091552643E+000 0.999199342903761E+000 0.998796449309986E+000 - 0.999636253639900E+000 0.999446873437843E+000 0.999732952804350E+000 - 0.100006135085577E+001 0.999616053517316E+000 0.100009073199037E+001 - 0.999756153334975E+000 0.100008319215386E+001 0.999833031645192E+000 - 0.100032940983719E+001 0.999769275042423E+000 0.100017609788728E+001 - 0.999985391410162E+000 0.100007708848346E+001 0.100023596905206E+001 - 0.100027432043517E+001 0.100045159897265E+001 0.100025222149632E+001 - 0.100105724667795E+001 0.100070774564183E+001 0.100186592513292E+001 - 0.100228969595361E+001 0.100299768579976E+001 0.100568863223657E+001 - 0.100601644748714E+001 0.101238219076651E+001 0.103205101660434E+001 + 0.964303083373648E+000 0.988771223251172E+000 0.991863267862359E+000 + 0.995353021917970E+000 0.995676186676143E+000 0.998110401320433E+000 + 0.997773094162779E+000 0.999201162879074E+000 0.998796554320339E+000 + 0.999637024460191E+000 0.999446842382866E+000 0.999733388522491E+000 + 0.100006180059972E+001 0.999616402510118E+000 0.100009123133486E+001 + 0.999756015503535E+000 0.100008288450707E+001 0.999832033307512E+000 + 0.100032785343332E+001 0.999767418389594E+000 0.100017377610226E+001 + 0.999983413081155E+000 0.100007540375513E+001 0.100023519408836E+001 + 0.100027422286141E+001 0.100045248338350E+001 0.100025353983660E+001 + 0.100105915976539E+001 0.100070966921714E+001 0.100186807922653E+001 + 0.100229178666651E+001 0.100300022236818E+001 0.100569149789329E+001 + 0.100601765073461E+001 0.101237967104144E+001 0.103205292955050E+001 0.100000000000000E+001 0.100000000000000E+001 0.100000000000000E+001 0.999999999999998E+000 0.100000000000000E+001 0.999999999999999E+000 0.100000000000000E+001 0.999999999999999E+000 0.100000000000000E+001 @@ -19,7 +19,7 @@ orbital_charges :real:2:1,56 0.100000000000000E+001 0.100000000000000E+001 0.100000000000000E+001 0.100000000000000E+001 0.100000000000000E+001 total_energy :real:0: - -0.106067595250604E+002 + -0.106067635972873E+002 end_coords :real:2:3,56 0.000000000000000E+000 0.000000000000000E+000 0.379154622348475E+002 0.000000000000000E+000 0.000000000000000E+000 0.410750840877515E+002 @@ -78,9 +78,9 @@ end_coords :real:2:3,56 0.000000000000000E+000 0.000000000000000E+000 0.176938823762622E+003 0.000000000000000E+000 0.000000000000000E+000 0.180098445615526E+003 contact_currents :real:1:5 - -0.685902564172867E-004 -0.685906842675745E-004 -0.685907919320037E-004 - -0.685905882558807E-004 -0.685900925050807E-004 + -0.685913207640371E-004 -0.685913366642594E-004 -0.685913397495983E-004 + -0.685913297624364E-004 -0.685913069107221E-004 dipole_moments :real:2:3,1 - 0.000000000000000E+000 0.000000000000000E+000 -0.645666596285068E+001 + 0.000000000000000E+000 0.000000000000000E+000 -0.645832290145587E+001 scaled_dipole :real:2:3,1 - 0.000000000000000E+000 0.000000000000000E+000 -0.645666596285068E+001 + 0.000000000000000E+000 0.000000000000000E+000 -0.645832290145587E+001 diff --git a/test/app/dftb+/transport/inelastic_H56/charges.dat b/test/app/dftb+/transport/inelastic_H56/charges.dat index 3b9dc554bb..53f56b06b7 100644 --- a/test/app/dftb+/transport/inelastic_H56/charges.dat +++ b/test/app/dftb+/transport/inelastic_H56/charges.dat @@ -1,39 +1,39 @@ 6 - F F F T 36 1 35.994720471628732 - 0.96430047259048890 - 0.98877465187231983 - 0.99186281359850370 - 0.99535206092231376 - 0.99567661817646014 - 0.99811064684902384 - 0.99777304781107312 - 0.99920176912324277 - 0.99879579805510521 - 0.99963773017115887 - 0.99944594567967748 - 0.99973411367475651 - 1.0000612683028616 - 0.99961687882150785 - 1.0000912169893494 - 0.99975600490893590 - 1.0000832015847512 - 0.99983160700146090 - 1.0003281523501222 - 0.99976680519554606 - 1.0001738151716075 - 0.99998290666899137 - 1.0000752467322078 - 1.0002351998983723 - 1.0002739513860528 - 1.0004529759528313 - 1.0002532761444487 - 1.0010597289788377 - 1.0007095329485265 - 1.0018683272309454 - 1.0022919195426199 - 1.0030000988549068 - 1.0056927232917574 - 1.0060177703746394 - 1.0123773913819509 - 1.0320548033913781 + F F F T 36 1 35.994719577636801 + 0.96430308153641897 + 0.98877122580589139 + 0.99186326677336245 + 0.99535302212356125 + 0.99567618642308786 + 0.99811039946396907 + 0.99777309453322949 + 0.99920116162442962 + 0.99879655457356520 + 0.99963702325014703 + 0.99944684260636907 + 0.99973338739480522 + 1.0000618011174092 + 0.99961640190269307 + 1.0000912319318267 + 0.99975601547221304 + 1.0000828844576737 + 0.99983203345573712 + 1.0003278523979251 + 0.99976741841262418 + 1.0001737746219137 + 0.99998341295347415 + 1.0000754029315004 + 1.0002351937428355 + 1.0002742233000752 + 1.0004524822736296 + 1.0002535412378684 + 1.0010591575238106 + 1.0007096710912637 + 1.0018680766128532 + 1.0022917892369465 + 1.0030002207995843 + 1.0056914990358212 + 1.0060176480735095 + 1.0123796721535987 + 1.0320529267911791 0 0 diff --git a/test/app/dftb+/transport/inelastic_H56/dftb_in.hsd b/test/app/dftb+/transport/inelastic_H56/dftb_in.hsd index 71404dc92e..7f4a6dae22 100644 --- a/test/app/dftb+/transport/inelastic_H56/dftb_in.hsd +++ b/test/app/dftb+/transport/inelastic_H56/dftb_in.hsd @@ -11,14 +11,14 @@ Transport { Id = "source" AtomRange = 37 46 Potential [eV] = -0.5 - FermiLevel = -0.235474745317908463 + FermiLevel = -0.235474745317908463 Temperature = 0.00001 } Contact { Id = "drain" AtomRange = 47 56 Potential [eV] = +0.5 - FermiLevel = -0.235474745317908463 + FermiLevel = -0.235474745317908463 Temperature = 0.00001 } Task = UploadContacts{} @@ -27,9 +27,10 @@ Transport { Hamiltonian = DFTB { SCC =Yes - MaxSCCIterations = 2 + MaxSCCIterations = 20 ReadInitialCharges = Yes ConvergentSCCOnly = No + SCCTolerance = 1e-8 MaxAngularMomentum = { H = "s" @@ -39,13 +40,14 @@ Hamiltonian = DFTB { } SlaterKosterFiles = Type2FileNames { Prefix = "slakos/origin/mio-1-1/" - Separator = "-" + Separator = "-" Suffix = ".skf" } # This is a trick to enforce a Poisson hence bias potential - # but performs a non-scc transport calculation (MaxIterations=1) + # but performs a non-scc transport calculation (MaxIterations=1) Solver = GreensFunction{ + verbosity =31 contourPoints = {22 26} realAxisPoints = 48 EnclosedPoles = 0 @@ -56,7 +58,7 @@ Hamiltonian = DFTB { Dephasing { # Elastic = Diagonal{ # Coupling [eV] = Constant { 0.50 } - # MaxSCBAIterations = 10 + # MaxSCBAIterations = 10 # } Inelastic = PolarOptical{ @@ -65,47 +67,47 @@ Dephasing { EpsInfinity = 1.0 Eps0 = 3.0 ScreeningLength = 10.0 - MaxSCBAIterations = 50 - SCBATolerance = 1e-5 + MaxSCBAIterations = 50 + SCBATolerance = 1e-7 Tridiagonal = Yes } -} +} Analysis = { #Compatible with coherent or elastic scattering #TunnelingAndDos{ # verbosity = 90 # EnergyRange [eV] = -9.00 -1.85 - # EnergyStep [eV] = 0.1 - # ComputeLDos = Yes - # #NOTE: localDOS is computed only without dephasing. - # # Possibly this can be adjusted as DOS goes with Gr which is computed - #} + # EnergyStep [eV] = 0.1 + # ComputeLDos = Yes + # #NOTE: localDOS is computed only without dephasing. + # # Possibly this can be adjusted as DOS goes with Gr which is computed + #} #Compatible with inelastic scattering LayerCurrents { - #verbosity = 99 + #verbosity = 99 EnergyRange [eV] = -9.00 -5.60 EnergyStep [eV] = 0.02 } #MeirWingreen{ - # verbosity = 70 - # EnergyRange [eV] = -9.00 -6.00 - # EnergyStep [eV] = 0.05 + # EnergyRange [eV] = -9.00 -5.60 + # EnergyStep [eV] = 0.02 #} } Options{ - ReadChargesAsText = Yes + ReadChargesAsText = Yes WriteChargesAsText = Yes WriteAutotestTag = Yes } ParserOptions = { - ParserVersion = 10 + ParserVersion = 10 } Parallel = { + Blacs{BlockSize=2} # Allow OMP threads explicitely to test for hybrid parallelisation with # MPI-binary. (Check the manual before using this in production runs!) UseOmpThreads = Yes