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PlasmaXRTSCalculator fails in BMA calculation
this script:
from SimEx import PlasmaXRTSCalculatorParameters
from SimEx import PlasmaXRTSCalculator
parameters = PlasmaXRTSCalculatorParameters(
elements=[['Be', 1, -1]], # Stochiometry and partial charges
photon_energy=4960.0, # [eV]
scattering_angle=30.0, # [deg]
electron_temperature=13.0, # [eV/kB]
electron_density=3.0e23, # [1/cm**3]
ion_temperature=6.0, # [eV]
ion_charge=2.0,
mass_density=None, # [g/cm**3]
debye_temperature=None,
band_gap=None,
energy_range={'min' : -200.0, # Min. energy/eV to calculate (relative to photon energy)
'max' : 200.0, # Max. energy/eV to calculate (relative to photon energy)
'step': 1.0}, # Energy binning/eV.
model_Sii='DH', # Use Debye-Hueckel
model_See='BMA', # Use Born-Mermin
model_Sbf='IA', # Use impulse approximation
model_IPL=0.0, # No ionization potential lowering.
model_Mix=None, # Use default (advanced mixing).
lfc=None, # No local field correction.
Sbf_norm=None, # No normalization of the bound-free spectrum.
source_spectrum='GAUSS', # Source spectrum will be taken from wavefront input.
source_spectrum_fwhm=10, # Not needed here.
)
xrts_calculator = PlasmaXRTSCalculator(parameters=parameters,
input_path=source_input,
output_path='Be_xrts.h5')
xrts_calculator.backengine()
xrts_calculator.saveH5()
produces nans in the free electron part (/data/dynamics/Skw_free). Replacing BMA by RPA gives sane results. collfreq looks odd, real part diverges.