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Remove blocking of constraints with transport
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Add test case for open boundary + constraints
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@bhourahine
bhourahine committed Nov 9, 2024
1 parent 00b31fb commit 919909d
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12 changes: 8 additions & 4 deletions doc/dftb+/manual/dftbp.tex
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Expand Up @@ -1854,7 +1854,7 @@ \subsection{Extended Tight Binding Hamiltonian}

\subsection{ElectronicConstraints}
\label{sec:dftbp.ElectronicConstraints}
Allows to impose constraints on the electronic ground state by finding
Allows imposition of constraints on the electronic ground state by finding
the ground state of the system in a (carefully chosen) external
potential~\cite{Hourahine2010}.

Expand Down Expand Up @@ -1903,9 +1903,13 @@ \subsection{ElectronicConstraints}
\item[\iscb{LBFGS}] Propagate micro-iterations using the LBFGS
algorithm. See p.~\pref{sec:dftbp.Optimiser.LBFGS}.
\end{description}
Please note, that the \kw{SteepestDescent\cb} and \kw{FIRE\cb} optimiser proved to be most
stable, when propagating the micro-iterations. However, your experience may vary and
manual testing based on your particular system is advised.
Please note, that the \kw{SteepestDescent\cb} and \kw{FIRE\cb}
optimiser proved to be most stable, when propagating the
micro-iterations. However, your experience may vary and manual
testing based on your particular system is advised.\footnote{For
transport calculations, section~\ref{app:transp}, gradient-only
optimizers, i.e., \kw{SteepestDescent\cb} and \kw{FIRE\cb} are to be
preferred.}

\item[\is{ConstrTolerance}] Stopping criteria for the micro-iterations.
Specifies the tolerance for the maximum difference in any condition of
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3 changes: 0 additions & 3 deletions src/dftbp/dftbplus/initprogram.F90
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Expand Up @@ -2110,9 +2110,6 @@ subroutine initProgramVariables(this, input, env)
if (this%isHybridXc) then
call error("Range separated calculations do not yet work with transport calculations")
end if
if (this%isElecConstr) then
call error("Constrained DFTB calculations do not yet support electron transport.")
end if
end if
#:endif

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33 changes: 33 additions & 0 deletions test/app/dftb+/elecconstraints/H-chain_transport/30h.gen
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31 C
H
20 1 13.0000 0.000000 0.000000
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37 1 30.0000 0.000000 0.000000
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10 1 3.00000 0.000000 0.000000
50 changes: 50 additions & 0 deletions test/app/dftb+/elecconstraints/H-chain_transport/_autotest.tag
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orbital_charges :real:2:1,31
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total_energy :real:0:
-0.584437823730094E+001
end_coords :real:2:3,31
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dipole_moments :real:2:3,1
0.594226675693738E+000 0.000000000000000E+000 0.000000000000000E+000
scaled_dipole :real:2:3,1
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88 changes: 88 additions & 0 deletions test/app/dftb+/elecconstraints/H-chain_transport/dftb_in.hsd
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geometry = genformat {
<<< "30h.gen"
}

Transport {
Device {
AtomRange = 1 11
}
Contact {
Id = "Source"
AtomRange = 12 21
FermiLevel [eV] = -6.4926472360850
Potential [eV] = 0.0
}
Contact {
Id = "Drain"
AtomRange = 22 31
FermiLevel [eV] = -6.4926472360850
Potential [eV] = 2.0
}
ReadBinaryContact = No
}

Hamiltonian = Dftb {
Scc = yes
SccTolerance = 1E-6
MaxAngularMomentum = {
H = s
}

Electrostatics = Poisson {
Poissonbox [Angstrom] = 20.0 20.0 20.0
MinimalGrid [Angstrom] = 0.4 0.4 0.4
AtomDensityCutoff [Angstrom] = 7.05
CutoffCheck = No
SavePotential = Yes
PoissonAccuracy = 1e-5
BuildBulkPotential = Yes
}

SlaterKosterFiles = {
Prefix = {slakos/origin/transtest/}
H-H = "H-H-noS.skf"
}

Solver = GreensFunction{
Verbosity = 51
RealAxisPoints = 100
EnclosedPoles = 3
}

ElectronicConstraints {
Regions {
Atoms {
Domain = 6
Population = 0.5
}
Atoms {
Domain = 1:11
Population = 11
}
}
MaxConstrIterations = 10
ConstrTolerance = 1.0E-5
}
}

Analysis{
TunnelingAndDOS{
EnergyRange [eV] = -0.0 0.0
EnergyStep [eV] = 0.02
}
}

Parallel = {
Blacs{BlockSize = 4}
# Allow OMP threads explicitely to test for hybrid parallelisation with
# MPI-binary. (Check the manual before using this in production runs!)
UseOmpThreads = Yes
}

Options = {
WriteAutotesttag = yes
}

ParserOptions = {
ParserVersion = 14
}
11 changes: 11 additions & 0 deletions test/app/dftb+/elecconstraints/H-chain_transport/shiftcont_drain.dat
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10 1 1 1
1 1 1 1 1 1
1 1 1 1
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
0.999999999965735 1.00000000003426 0.999999999965735
1.00000000003426 0.999999999965735 1.00000000003426
0.999999999965736 1.00000000003426 0.999999999965735
1.00000000003426
11 changes: 11 additions & 0 deletions test/app/dftb+/elecconstraints/H-chain_transport/shiftcont_source.dat
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10 1 1 1
1 1 1 1 1 1
1 1 1 1
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
1.00000000011919 0.999999999880814 1.00000000011919
0.999999999880813 1.00000000011919 0.999999999880813
1.00000000011919 0.999999999880814 1.00000000011919
0.999999999880814
1 change: 1 addition & 0 deletions test/app/dftb+/tests
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Expand Up @@ -68,6 +68,7 @@ elecconstraints/H2O_scc #? MPI_PROCS <= 1
elecconstraints/H2O_gfn1 #? WITH_TBLITE and MPI_PROCS <= 1
elecconstraints/H2O_non-converged #? MPI_PROCS <= 1
elecconstraints/Si8_spin #? MPI_PROCS <= 1
elecconstraints/H-chain_transport #? WITH_TRANSPORT and MPI_PROCS <= 4

chimes/CNOH #? WITH_CHIMES and MPI_PROCS <= 1

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