YamboInput

Class to create and manipulate the yambo input files. The class is partially inspired from the YamboIn class of YamboPy. In this implementation the input object inherit from dict, so all the standard methods for python dictionary can be used to modified the attribute of the input.

class mppi.InputFiles.YamboInput.YamboInput(args='', folder='.', filename='yambo.in')

Bases: dict

convert_string()

Convert the input object into a string

parseInputFile(file)

Read the arguments and variables from the input file

read_file(file)

Open filename and run parseInputFile to parse the input into the dictionary

removeTimeReversal()

Remove the time reversal symmetry

set_BndsRnXp(first_band, last_band)

Set the the band interval in the variable BndsRnXp. This variable specifies the number of bands entering in the sum over states in the RPA response function.

set_GbndRange(first_band, last_band)

Set the the band interval in the variable GbndRnge. This variable specifies the range of bands entering in the sum over states in the correlation part of the self energy.

set_bandRange(first_band, last_band)

Set the the band interval in the variable QPkpoint.

set_extendOut()

Activate the ExtendOut option to print all the variable in the output file.

set_kRange(first_k, last_k)

Set the the kpoint interval in the variable QPkpoint.

set_rt_bands(bands=None, scissor=0.0, damping_valence=0.05, damping_conduction=0.05)

Set the bands, the scissor and the damping parameters for the RT analysis

set_rt_cpu(k)

Set the parallelization of the run

set_rt_field(index=1, int=1000.0, int_units='kWLm2', width=100, width_units='fs', freq=1.5, freq_units='eV', kind='QSSIN', polarization='linear', direction=[1.0, 0.0, 0.0], direction_circ=[0.0, 1.0, 0.0], tstart=0, tstart_units='fs')

Set the parameters of the field. The width parameter set the Yambo Field1_FWHM input parameter that specifies the width of the Intensity of the pump. The index parameter is an integer thaat defines the name of the Field$index. Useful to set more than one field

set_rt_simulationTimes(time_step=10, step_units='as', sim_time=1.0, time_units='ps', io_time=[1.0, 5.0, 1.0], io_units='fs')

Set the time parameters of the simulation

set_ypp_extFields(Efield1=[0.0, 0.0, 0.0], Efield2=[0.0, 0.0, 0.0])

Set the direction of the external electric field(s)

write(folder, filename, reformat=True)

Write the yambo input on file. If the args of the object is not empty and the reformat variable is True run yambo to recover the original format of the yambo input.