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update of Fortran-DFTB interface to be compatible with fix msst

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This commit is contained in:
Steve Plimpton
2017-07-20 14:40:35 -06:00
parent 3cd597e948
commit 59db5f6a17
17 changed files with 397 additions and 135 deletions
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129
examples/COUPLE/fortran_dftb/dftb_pin.hsd Normal file
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@ -0,0 +1,129 @@
Geometry = GenFormat {
64 S
C
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2 1 0.858709 0.867233 0.882294
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4 1 2.702145 2.681271 0.901362
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9 1 0.016060 0.017156 3.568644
10 1 0.891891 0.896406 4.439286
11 1 1.766086 1.764402 3.550134
12 1 2.677349 2.648926 4.427174
13 1 0.010133 1.771283 5.342173
14 1 0.858153 2.653565 6.241596
15 1 1.804087 0.020636 5.353268
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17 1 0.017845 3.577563 7.113016
18 1 0.910027 4.459286 0.910286
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21 1 0.003357 5.363423 1.774139
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23 1 1.761079 3.549776 1.797054
24 1 2.667227 4.463441 2.646074
25 1 7.132499 3.551558 3.599764
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0.0 0.0 0.0
7.13400000000000 0 0
0 7.13400000000000 0
0 0 7.13400000000000
}
Driver = {}
Hamiltonian = DFTB {
LAMMPS = Yes
SCC = No
MaxAngularMomentum = {
C = "p"
}
Charge = 0.0
Eigensolver = Standard {}
Filling = Fermi {
Temperature [Kelvin] = 298.0
IndependentKFilling = No
}
SlaterKosterFiles = Type2FileNames {
Prefix = "~/slako/mio-1-1/"
Separator = "-"
Suffix = ".skf"
LowerCaseTypeName = No
}
KPointsAndWeights = {
0.0000000000000 0.0000000000000 0.0000000000000 1.00000000000000
}
PolynomialRepulsive = {}
OldRepulsiveSum = No
OrbitalResolvedSCC = No
OldSKInterpolation = No
NoErep = No
Dispersion = {}
ThirdOrder = No
ThirdOrderFull = No
}
Options = {
CalculateForces = Yes
WriteDetailedOut = No
WriteBandOut = No
RandomSeed = 12345
MullikenAnalysis = No
WriteEigenvectors = No
WriteAutotestTag = No
WriteDetailedXML = No
WriteResultsTag = No
AtomResolvedEnergies = No
WriteHS = No
WriteRealHS = No
MinimiseMemoryUsage = No
ShowFoldedCoords = No
}
ParserOptions = {
ParserVersion = 3
WriteHSDInput = Yes
WriteXMLInput = No
StopAfterParsing = No
IgnoreUnprocessedNodes = No
}
Analysis = {
ProjectStates = {}
}