step2

libra_py.workflows.nbra.step2.run(params)

This function is the main driver for the NAC calculations withing the workflows/nbra

Parameters

• params (dictionary) – Simulation control parameters

• params["start_indx"] (*) – index of the starting datapoint in the trajectory to compute the NACs [default: 0]

• params["stop_indx"] (*) – index of the final datapoint in the trajectory to compute the NACs [default: 1]

• params["dt"] (*) – time step between two adjacent datapoint a the trajectory [units: a.u.; default: 41.0]

• params["wd"] (*) – the name of a “working directory (can be removed once the calculatons are done)” that will be created during this function execution - this is where the temporary files are written to

• params["rd"] (*) – the name of a “results directory” - this is where all the output files files will be written to [ default: “res” ]

• params["nac_method"] (*) –

  selects the type of output to analyze:

  • 0 : non-spin-polarized calculations [default]

  • 1 : spin-polarized calculations

  • 2 : non-collinear calculation (SOC) only

  • 3 : spin-polarized and non-collinear calculation (SOC)

• params["compute_Hprime"] (*) – the flag to compute the <i|H’|j> matrices [ default: False]

• params["verbosity"] (*) – the verbosity level regarding the execution of the current function [default: 0]

• .seealso: – parameters of ::funct::`run_qe` function: * params[“BATCH_SYSTEM”] * params[“NP”] * params[“EXE”] * params[“EXE_EXPORT”] * params[“prefix0”] * params[“prefix1”]

• .seealso: – parameters of ::funct::`read_all` function: * params[“read_wfc”] * params[“read_grid”] * params[“verb0”] * params[“verb1”] * params[“verb2”]

• .seealso: – parameters of ::funct::`read_wfc_grid` function: * params[“maxband”] * params[“minband”] * params[“maxband_soc”] * params[“minband_soc”]

Returns

but generates the files with couplings, energies and transition density matrices

The matrices are of 2N x 2N dimensions, where N = maxband - minband + 1

Return type

None