oct-vibrational_spectrum

Name 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.

Name VibrationalSpectrumTimeStepFactor
Section Utilities::oct-vibrational_spectrum
Type integer
Default 10

In the calculation of the vibrational spectrum, it is 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.