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Added missing docstring
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RandomDefaultUser committed Oct 24, 2024
1 parent 0c38509 commit e1e97e1
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5 changes: 5 additions & 0 deletions malada/utils/parameters.py
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Expand Up @@ -110,6 +110,10 @@ class Parameters:
be used. E.g. if =0.05, the overall number of bands will be the number
of electrons times 1.05. Has to be scaled with temperature. Default
is 0.05, which should be ok up to ~2500K.
dft_assume_two_dimensional : bool
If True, two dimensional DFT calculations will be performed.
To that end, the relevant QE parameters will be selected.
"""

def __init__(self):
Expand Down Expand Up @@ -152,6 +156,7 @@ def __init__(self):
self.dft_use_inversion_symmetry = False
self.dft_mixing_beta = 0.1
self.dft_assume_two_dimensional = False
self.twodimensional_cutting_tolerance = 1e-3

# Information about MD parsing.
self.snapshot_parsing_beginning = -1
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