Utilities::oct-casida_spectrum

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.


Utilities::oct-center-geom

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
%


Utilities::oct-liquid

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 gr/cm^3.


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.


Utilities::oct-propagation_spectrum

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.


Utilities::oct-test

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:


Utilities::oct-vibrational_spectrum

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.


Utilities::oct-xyz-anim

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.