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Make formal changes #1

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Sep 13, 2023
Merged

Make formal changes #1

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58 changes: 28 additions & 30 deletions docs/_archives/recipes/electronicdynamics/driving/dftb_in.hsd
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Original file line number Diff line number Diff line change
@@ -1,39 +1,37 @@
InputVersion = 20.1

Geometry = GenFormat {
<<< "coords.gen"
<<< "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
}
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
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
}
58 changes: 29 additions & 29 deletions docs/_archives/recipes/electronicdynamics/ehrenfest/dftb_in.hsd
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Original file line number Diff line number Diff line change
@@ -1,38 +1,38 @@
InputVersion = 20.1

Geometry = GenFormat {
<<< "coords.gen"
<<< "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"
}
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
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
}
53 changes: 26 additions & 27 deletions docs/_archives/recipes/electronicdynamics/spectrum/dftb_in.hsd
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Original file line number Diff line number Diff line change
@@ -1,37 +1,36 @@
InputVersion = 20.1

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

Driver = {}
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
}
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 = 20000
TimeStep [au] = 0.2
Perturbation = Kick {
PolarizationDirection = all
}
FieldStrength [V/A] = 0.001
ElectronDynamics {
Steps = 20000
TimeStep [au] = 0.2
Perturbation = Kick {
PolarizationDirection = "all"
}
FieldStrength [V/A] = 0.001
}
55 changes: 22 additions & 33 deletions ...lectronicdynamics/tutorial/01_spectra_and_laser/01_carbazole/01_spectrum/dftb_in.hsd_spec
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Original file line number Diff line number Diff line change
@@ -1,40 +1,29 @@
InputVersion = 21.2

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

Driver = {}

Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1e-7
MaxAngularMomentum = {
C = "p"
H = "s"
N = "p"
}
SlaterKosterFiles = Type2FileNames {
Prefix = "../../../../slakos/download/mio-1-1/"
Separator = "-"
Suffix = ".skf"
}
Scc = Yes
SccTolerance = 1e-7
MaxAngularMomentum {
C = "p"
H = "s"
N = "p"
}
SlaterKosterFiles = Type2FileNames {
Prefix = "../../../../../slakos/download/mio/mio-1-1/"
Separator = "-"
Suffix = ".skf"
}
}

ElectronDynamics = {
Steps = #define the time window
TimeStep [au] = #resolution of the spectrum
Perturbation = Kick { #must be a kick (Dirac delta)
PolarizationDirection = #desired direction/s
}
FieldStrength [v/a] = #Field strength of the perturbation
}


InputVersion = 21.2


Parallel {
# Allow OMP threads explicitely to test for hybrid parallelisation with
# MPI-binary. (Check the manual before using this in production runs!)
UseOmpThreads = Yes
ElectronDynamics {
Steps = # define the time window
TimeStep [au] = # resolution of the spectrum
Perturbation = Kick { # must be a kick (Dirac delta)
PolarizationDirection = # desired direction/s
}
FieldStrength [V/A] = # field strength of the perturbation
}

65 changes: 27 additions & 38 deletions .../electronicdynamics/tutorial/01_spectra_and_laser/01_carbazole/02_laser/dftb_in.hsd_laser
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,50 +1,39 @@
InputVersion = 21.2

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

Driver = {}

Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1e-7
MaxAngularMomentum = {
C = "p"
H = "s"
N = "p"
}
SlaterKosterFiles = Type2FileNames {
Prefix = "../../../../slakos/download/mio-1-1/"
Separator = "-"
Suffix = ".skf"
}
Scc = Yes
SccTolerance = 1e-7
MaxAngularMomentum {
C = "p"
H = "s"
N = "p"
}
SlaterKosterFiles = Type2FileNames {
Prefix = "../../../../slakos/download/mio-1-1/"
Separator = "-"
Suffix = ".skf"
}
}

ElectronDynamics = {
Steps = 10000
TimeStep [au] = 0.2
Perturbation = Laser{ # Laser type perturbation
PolarizationDirection = # calculate with calc_timeprop_maxpoldir
LaserEnergy [ev] = # energy of interest
}
FieldStrength [v/a] = 0.001
Populations = Yes # to write populations during dynamic
}
ElectronDynamics {
Steps = 10000
TimeStep [au] = 0.2
Perturbation = Laser { # Laser type perturbation
PolarizationDirection = # calculate with calc_timeprop_maxpoldir
LaserEnergy [eV] = # energy of interest
}
FieldStrength [V/A] = 0.001
Populations = Yes # to write GS-MP projected populations during dynamic
}

Options {
WriteDetailedXML = Yes # needed for waveplot
WriteDetailedXml = Yes # needed for waveplot
}

Analysis {
WriteEigenvectors = Yes # needed for waveplot
WriteEigenvectors = Yes # needed for waveplot
}


InputVersion = 21.2


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

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