Running a calculation

In the new API with the run method one can do integration and tabulating in one run. Also, different parameters may be used for different quantities and also same qantities may be calculated with different sets of parameters in one run. This is done by calling the following function:

wannierberri.run(system, grid, calculators, adpt_num_iter=0, use_irred_kpt=True, symmetrize=True, fout_name='result', suffix='', parameters_K={}, file_Klist=None, restart=False, Klist_part=10, parallel=<wannierberri.parallel.Serial object>, print_Kpoints=True, adpt_mesh=2, adpt_fac=1, fast_iter=True, print_progress_step=5)[source]

The function to run a calculation. Substitutes the old integrate() and tabulate() and allows to integrate and tabulate in one run.

Parameters:

  • system (System) – System under investigation

  • grid (Grid or Path) – initial grid for integration. or path for tabulation

  • calculators (dict) – a dictionary where keys aare any string identifiers, and the values are of Calculator

  • adpt_num_iter (int) – number of recursive adaptive refinement iterations. See Recursive adaptive refinement

  • adpt_mesh (int) – the size of the refinement grid (usuallay no need to change)

  • adpt_fac (int) – number of K-points to be refined per quantity and criteria.

  • parallel (Parallel) – object describing parallelization scheme

  • use_irred_kpt (bool) – evaluate only symmetry-irreducible K-points

  • symmetrize (bool) – symmetrize the result (always True if use_irred_kpt == True)

  • fout_name (str) – beginning of the output files for each quantity after each iteration

  • suffix (str) – extra marker inserted into output files to mark this particular calculation run

  • print_Kpoints (bool) – print the list of K points

  • file_Klist (str or None) – name of file where to store the Kpoint list of each iteration. May be needed to restart a calculation to get more iterations. If None – the file is not written

  • restart (bool) – if True : reads restart information from file_Klist and starts from there

  • Klist_part (int) – write the file_Klist by portions. Increase for speed, decrease for memory saving

  • fast_iter (bool) – if under iterations appear peaks that arte not further removed, set this parameter to False.

  • print_progress_step (float or int) – intervals to print progress

Return type:

dictionary of EnergyResult

Notes

Results are also printed to ASCII files

Single k-point

In the new API with the run method one can do integration and tabulating in one run. Also, different parameters may be used for different quantities and also same qantities may be calculated with different sets of parameters in one run. This is done by calling the following function:

wannierberri.evaluate_k(system=None, k=[0.0, 0.0, 0.0], quantities=[], calculators={}, formula={}, param_formula={}, iband=None, return_single_as_dict=False, parameters_K={})[source]

This function presents a shortcut to evaluate some property at a particular k-point The main goal is to be convenient, rather than efficient

Parameters:

  • quantities (list of str) – Which qpre-defined quantities to calculate. Use evaluate() to get the list of available quantities

  • calculators (dict) – Dictionary str : Calculator alows to evaluate quantities that are not available here, or using specific parameters

  • formula (dict) – Dictionary str : Formula_ln alows to evaluate block-diagonal part of a covariant formula (considering iband as “inner” states)

  • param_formula (dict) – Dictionary str : dict -parameters to be passed to the corresponding formula

  • return_single_as_dict (bool) – wether to pack a result into dict if only one calculator/quantity is requested

  • iband (int or list(int)) – bands to select (only for quantities and formula

Returns:

Returns a dictionary {key:array} where keys are strings identifying the calculated quantities, if only one quantitt is calculated and return_single_as_dict=False, then only an array is returned, without packing into dict

Return type:

dict or array