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ProjwfcCalculation Doesnt doesnt parse properly pdos_tot (Bug) #1041

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AndresOrtegaGuerrero opened this issue Aug 26, 2024 · 1 comment
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@AndresOrtegaGuerrero
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When using a spin polarized calculations , the Calculations doesn't parse pdos_tot file appropriately
instead it saves in 'y_array_0' the dos_up, and it doesn't parse the dos_down column

@t-reents
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Thanks @AndresOrtegaGuerrero for reporting. Indeed, we somehow only parse the first column:

try:
pdostot_filename = fnmatch.filter(out_filenames, '*pdos_tot*')[0]
with self.retrieved.base.repository.open(pdostot_filename, 'r') as pdostot_file:
# Columns: Energy(eV), Ldos, Pdos
pdostot_array = np.atleast_2d(np.genfromtxt(pdostot_file))
energy = pdostot_array[:, 0]
dos = pdostot_array[:, 1]

Intuitively, I would also think that we'd need some spin-dependent logic here, since I don't see a reason why we should only parse DOS up (maybe it was sufficient at that time as the DOS is calculated via dos.x in the WorkChain anyway, just speculating). Nonetheless, pinging @mbercx to see whether there is any historical context.

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