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Add test inelastic_H56
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pecchia committed Mar 6, 2024
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1 change: 1 addition & 0 deletions test/app/dftb+/tests
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Expand Up @@ -480,6 +480,7 @@ 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/inelastic_H56 #? WITH_TRANSPORT and MPI_PROCS <= 4

pp-RPA/ethene #? not WITH_MPI
pp-RPA/benzene_TammDancoff #? not WITH_MPI
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58 changes: 58 additions & 0 deletions test/app/dftb+/transport/inelastic_H56/H56.gen
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56 C
H
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86 changes: 86 additions & 0 deletions test/app/dftb+/transport/inelastic_H56/_autotest.tag
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orbital_charges :real:2:1,56
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39 changes: 39 additions & 0 deletions test/app/dftb+/transport/inelastic_H56/charges.dat
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6
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112 changes: 112 additions & 0 deletions test/app/dftb+/transport/inelastic_H56/dftb_in.hsd
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Geometry = GenFormat {
<<< 'H56.gen'
}

Transport {
Device {
AtomRange = 1 36
FirstLayerAtoms = 1 7 13 19 25 31
}
Contact {
Id = "source"
AtomRange = 37 46
Potential [eV] = -0.5
FermiLevel = -0.235474745317908463
Temperature = 0.00001
}
Contact {
Id = "drain"
AtomRange = 47 56
Potential [eV] = +0.5
FermiLevel = -0.235474745317908463
Temperature = 0.00001
}
Task = UploadContacts{}
readBinaryContact = No
}

Hamiltonian = DFTB {
SCC =Yes
MaxSCCIterations = 2
ReadInitialCharges = Yes
ConvergentSCCOnly = No

MaxAngularMomentum = {
H = "s"
}
Electrostatics = Poisson {
Poissonbox [Angstrom] = 10.0 10.0 100.0
}
SlaterKosterFiles = Type2FileNames {
Prefix = "slakos/origin/mio-1-1/"
Separator = "-"
Suffix = ".skf"
}

# This is a trick to enforce a Poisson hence bias potential
# but performs a non-scc transport calculation (MaxIterations=1)
Solver = GreensFunction{
contourPoints = {22 26}
realAxisPoints = 48
EnclosedPoles = 0
}
#Solver = TransportOnly{}
}

Dephasing {
# Elastic = Diagonal{
# Coupling [eV] = Constant { 0.50 }
# MaxSCBAIterations = 10
# }

Inelastic = PolarOptical{
Coupling [eV] = Constant { 1.0 }
PhononFrequency [eV] = 0.14
EpsInfinity = 1.0
Eps0 = 3.0
ScreeningLength = 10.0
MaxSCBAIterations = 50
SCBATolerance = 1e-5
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
#}
#Compatible with inelastic scattering
LayerCurrents {
#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
#}
}

Options{
ReadChargesAsText = Yes
WriteChargesAsText = Yes
WriteAutotestTag = Yes
}

ParserOptions = {
ParserVersion = 10
}

Parallel = {
# Allow OMP threads explicitely to test for hybrid parallelisation with
# MPI-binary. (Check the manual before using this in production runs!)
UseOmpThreads = Yes
}
6 changes: 6 additions & 0 deletions test/app/dftb+/transport/inelastic_H56/shiftcont_drain.dat
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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
6 changes: 6 additions & 0 deletions test/app/dftb+/transport/inelastic_H56/shiftcont_source.dat
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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
1 change: 1 addition & 0 deletions test/app/dftb+/transport/inelastic_H56/slakos
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/home/pecchia/projects/dftb+/dftbplus-inelastic/external/slakos/

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