CasidaSpectrumBroadening
Section: Utilities::oct-casida_spectrum
Type: float
Default: 0.005 Ha
Width of the Lorentzian used to broaden the excitations.
CasidaSpectrumEnergyStep
Section: Utilities::oct-casida_spectrum
Type: float
Default: 0.001 Ha
Sampling rate for the spectrum.
CasidaSpectrumMaxEnergy
Section: Utilities::oct-casida_spectrum
Type: float
Default: 1.0 Ha
The broadening is done for energies smaller than CasidaSpectrumMaxEnergy.
CasidaSpectrumMinEnergy
Section: Utilities::oct-casida_spectrum
Type: float
Default: 0.0
The broadening is done for energies greater than CasidaSpectrumMinEnergy.
AxisType
Section: Utilities::oct-center-geom
Type: integer
Default: inertia
After the structure is centered, it is also aligned to a set of orthogonal axes.
This variable decides which set of axes to use.
Options:
MainAxis
Section: Utilities::oct-center-geom
Type: block
A vector of three reals defining the axis to which the molecule
should be aligned. If not present, the default value will
be:
%MainAxis
1 | 0 | 0
%
LiquidDensity
Section: Utilities::oct-liquid
Type: float
This variable specifies the density of the liquid to be
generated. It has to be given in units of grammes per cubic
centimeters .
LiquidMoleculeScale
Section: Utilities::oct-liquid
Type: float
This value specifies how much the original molecule will be
scaled in the liquid. The default is 1.0.
LiquidNumberOfMolecules
Section: Utilities::oct-liquid
Type: integer
This variable specifies the number of molecules that will be
included in the liquid.
PropagationSpectrumDampFactor
Section: Utilities::oct-propagation_spectrum
Type: float
Default: 0.15 au
If PropagationSpectrumDampMode = exponential, the damping parameter of the exponential
is fixed through this variable.
PropagationSpectrumDampMode
Section: Utilities::oct-propagation_spectrum
Type: integer
Decides which damping/filtering is to be applied in order to
calculate spectra by calculating a Fourier transform. The
default is polynomial damping, except when compressed sensing
is used. In that case the default is none.
Options:
PropagationSpectrumEndTime
Section: Utilities::oct-propagation_spectrum
Type: float
Default: -1.0 au
Processing is done for the given function in a time-window that ends at the
value of this variable. If set to a negative value, the maximum value from
the corresponding multipole file will used.
PropagationSpectrumEnergyStep
Section: Utilities::oct-propagation_spectrum
Type: float
Default: 0.01 eV
Sampling rate for the spectrum. If you supply a number equal or smaller than zero, then
the sampling rate will be (2 * pi / T), where T is the total propagation time.
PropagationSpectrumMaxEnergy
Section: Utilities::oct-propagation_spectrum
Type: float
Default: 20 eV
The Fourier transform is calculated for energies smaller than this value.
PropagationSpectrumStartTime
Section: Utilities::oct-propagation_spectrum
Type: float
Default: 0.0
Processing is done for the given function in a time-window that starts at the
value of this variable.
PropagationSpectrumTimeStepFactor
Section: Utilities::oct-propagation_spectrum
Type: integer
Default: 10
In the calculation of the vibrational spectrum it not necessary
to read the velocity at every time step. This variable controls
the integer factor between the simulation time step and the
time step used to calculate the vibrational spectrum. The
default is 10.
PropagationSpectrumTransform
Section: Utilities::oct-propagation_spectrum
Type: integer
Default: sine
Decides which transform to perform.
Options:
PropagationSpectrumType
Section: Utilities::oct-propagation_spectrum
Type: integer
Default: AbsorptionSpectrum
Type of spectrum to calculate.
Options:
SpectrumMethod
Section: Utilities::oct-propagation_spectrum
Type: integer
Default: fourier
Decides which method is used to obtain the spectrum. The
default is the fourier transform.
Options:
SpectrumSignalNoise
Section: Utilities::oct-propagation_spectrum
Type: float
Default: 0.0
For compressed sensing, the signal to process, the
time-dependent dipole in this case, is assumed to have some
noise that is given by this quantity. The default value is
0.0, this value is unitless.
TestMode
Section: Utilities::oct-test
Type: integer
Default: hartree_test
Decides what kind of test should be performed.
Options:
TestType
Section: Utilities::oct-test
Type: integer
Default: all
Decides what on what type of values the test should be performed.
Options:
VibrationalSpectrumTime
Section: Utilities::oct-vibrational_spectrum
Type: integer
This variable controls the maximum time for the calculation of
the velocity autocorrelation function. The default is the total
propagation time.
AnimationSampling
Section: Utilities::oct-xyz-anim
Type: integer
Default: 100
Sampling rate of the animation. The animation will be constructed using
the iteration numbers that are multiples of AnimationSampling.