QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: asanchez on February 2, 2016, 19:45

Title: AdaptiveGrid error
Post by: asanchez on February 2, 2016, 19:45

Hi all,

I'm trying to compute the TransmissionSpectrum of a BulkConfiguration with the following script:

Code

bulk_configuration = nlread('scc.nc', BulkConfiguration)[-1]


# Adaptive grid

adaptive_grid = AdaptiveGrid(
        kA_range = [-0.5, 0.5],
        kB_range = [-0.5, 0.5],
        tolerance=1e-2,
        error_measure=Absolute,
        number_of_initial_levels=2,
        maximum_number_of_levels=7)

# -------------------------------------------------------------
# Transmission Spectrum
# -------------------------------------------------------------
transmission_spectrum = TransmissionSpectrum(
    configuration=bulk_configuration,
    energies=numpy.linspace(-0.05,0.05,7)*eV,
    kpoints=adaptive_grid,
    energy_zero_parameter=AverageFermiLevel,
    infinitesimal=1e-06*eV,
    self_energy_calculator=RecursionSelfEnergy(),
    )

But get the following error:

Code

Traceback (most recent call last):
  File "tran.py", line 23, in <module>
    self_energy_calculator=RecursionSelfEnergy(),
  File "./zipdir/NL/Analysis/TransmissionSpectrum.py", line 202, in __init__
  File "./zipdir/NL/ComputerScienceUtilities/Timer.py", line 45, in __call__
  File "./zipdir/NL/Analysis/TransmissionSpectrum.py", line 202, in <lambda>
  File "./zipdir/NL/Analysis/TransmissionSpectrum.py", line 1680, in calculateBulkTransmissionSpectrum
  File "./zipdir/NL/ComputerScienceUtilities/Functions.py", line 148, in numpyToStdVectorCartesian3D
AttributeError: AdaptiveGrid instance has no attribute 'shape'

What am I doing wrong? I did notice that the manual entry for AdaptiveGrid only references DeviceConfiguration objects (on the usage examples anyway) -- Does this only work for DeviceConfiguration? Thanks in advance

Title: Re: AdaptiveGrid error
Post by: Jess Wellendorff on February 3, 2016, 10:30

Yes, AdaptiveGrid is currently not supported for a BulkConfiguration, only for a DeviceConfiguration. We will consider adding this for ATK 2016.