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Merge remote-tracking branch 'sanchez/ehrenfest'
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@bhourahine
bhourahine committed Jul 27, 2020
2 parents 2f99d05 + 76ab2d9 commit 7b431cc
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75 changes: 75 additions & 0 deletions docs/_archives/recipes/electronicdynamics/driving-oot/coords.gen
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73 C
Mg N C O H
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37 changes: 37 additions & 0 deletions docs/_archives/recipes/electronicdynamics/driving-oot/dftb_in.hsd
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InputVersion = 20.1

Geometry = GenFormat {
<<< "coords.gen"
}

Driver = {}

Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1.0e-7
SlaterKosterFiles = Type2FileNames {
Prefix = "../../slakos/download/3ob/3ob-3-1/"
Separator = "-"
Suffix = ".skf"
}
MaxAngularMomentum = {
Mg = "p"
C = "p"
N = "p"
O = "p"
H = "s"
}
Filling = Fermi {
Temperature [K] = 300
}
}

ElectronDynamics = {
Steps = 60000
TimeStep [au] = 0.2
Perturbation = Laser {
PolarizationDirection = -0.08808129 0.99564018 -0.03069709
LaserEnergy [eV] = 1.9
}
FieldStrength [V/A] = 0.0001
}
75 changes: 75 additions & 0 deletions docs/_archives/recipes/electronicdynamics/driving/coords.gen
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73 C
Mg N C O H
1 1 0.3054659043E+01 -0.2190617932E+01 -0.5198329695E+01
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73 5 0.4221625558E+00 -0.1296092611E+01 -0.9732892658E+01
39 changes: 39 additions & 0 deletions docs/_archives/recipes/electronicdynamics/driving/dftb_in.hsd
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InputVersion = 20.1

Geometry = GenFormat {
<<< "coords.gen"
}

Driver = {}

Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1.0e-7
SlaterKosterFiles = Type2FileNames {
Prefix = "../../slakos/download/3ob/3ob-3-1/"
Separator = "-"
Suffix = ".skf"
}
MaxAngularMomentum = {
Mg = "p"
C = "p"
N = "p"
O = "p"
H = "s"
}
Filling = Fermi {
Temperature [K] = 300
}
}

ElectronDynamics = {
Steps = 60000
TimeStep [au] = 0.2
Perturbation = Laser {
PolarizationDirection = -0.08808129 0.99564018 -0.03069709
LaserEnergy [eV] = 1.94944
}
FieldStrength [V/A] = 0.0001
Populations = Yes
WriteFrequency = 100
}
14 changes: 14 additions & 0 deletions docs/_archives/recipes/electronicdynamics/ehrenfest/coords.gen
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Original file line number Diff line number Diff line change
@@ -0,0 +1,14 @@
12 C
C H
1 1 0.5528957968E-12 0.4170858255E+00 0.1339756821E+01
2 1 0.5235581331E-13 0.1362163391E+01 0.3125068077E+00
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12 2 -0.1534220649E-13 -0.1682029806E+01 0.1835949294E+01
38 changes: 38 additions & 0 deletions docs/_archives/recipes/electronicdynamics/ehrenfest/dftb_in.hsd
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Original file line number Diff line number Diff line change
@@ -0,0 +1,38 @@
InputVersion = 20.1

Geometry = GenFormat {
<<< "coords.gen"
}

Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1.0E-9
MaxAngularMomentum = {
C = "p"
H = "s"
}
Filling = Fermi {
Temperature [Kelvin] = 30
}
SlaterKosterFiles = Type2FileNames {
Prefix = "../../slakos/download/3ob/3ob-3-1/"
Separator = "-"
Suffix = ".skf"
}
}

ElectronDynamics = {
Steps = 100000
TimeStep [au] = 0.1
Perturbation = Laser {
PolarizationDirection = 0.00000001 0.61419463 -0.78915459
LaserEnergy [eV] = 6.834
}
EnvelopeShape = Sin2 {
Time1 [fs] = 10.0
}
FieldStrength [V/A] = 0.10
IonDynamics = Yes
InitialTemperature [K] = 0.0
Populations = Yes
}
75 changes: 75 additions & 0 deletions docs/_archives/recipes/electronicdynamics/spectrum/coords.gen
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@@ -0,0 +1,75 @@
73 C
Mg N C O H
1 1 0.3054659043E+01 -0.2190617932E+01 -0.5198329695E+01
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37 changes: 37 additions & 0 deletions docs/_archives/recipes/electronicdynamics/spectrum/dftb_in.hsd
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InputVersion = 20.1

Geometry = GenFormat {
<<< "coords.gen"
}

Driver = {}

Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1.0e-7
SlaterKosterFiles = Type2FileNames {
Prefix = "../../slakos/download/3ob/3ob-3-1/"
Separator = "-"
Suffix = ".skf"
}
MaxAngularMomentum = {
Mg = "p"
C = "p"
N = "p"
O = "p"
H = "s"
}
Charge = 0.0
Filling = Fermi {
Temperature [K] = 300
}
}

ElectronDynamics = {
Steps = 20000
TimeStep [au] = 0.2
Perturbation = Kick {
PolarizationDirection = all
}
FieldStrength [V/A] = 0.001
}
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