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piezo does not need transpose

This commit is contained in:
Matteo Giantomassi 2018-07-27 14:33:22 +02:00
parent 71d7a5a4eb
commit 18110987d0
1 changed files with 9 additions and 11 deletions
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20
abipy/dfpt/elastic.py
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@ -50,10 +50,7 @@ class ElasticData(Has_Structure):
"""
Helper function to set values of a variable
"""
if not tensor_voigt:
return None
else:
return tensor_class.from_voigt(tensor_voigt)
return tensor_class.from_voigt(tensor_voigt) if tensor_voigt is not None else None
@property
def structure(self):
@ -74,23 +71,24 @@ class ElasticData(Has_Structure):
"""
structure = reader.read_structure()
# [6, 6] symmetric tensors (written by Fortran)
elastic_clamped = reader.read_value("elastic_constants_clamped_ion", default=None)
elastic_relaxed = reader.read_value("elastic_constants_relaxed_ion", default=None)
elastic_stress_corr = reader.read_value("elastic_constants_relaxed_ion_stress_corrected",default=None)
elastic_relaxed_fixed = reader.read_value("elastic_tensor_relaxed_ion_fixed_D", default=None)
# [3, 6] tensors
piezo_clamped = reader.read_value("piezo_clamped_ion", default=None)
if piezo_clamped is not None:
piezo_clamped = piezo_clamped.T.copy()
piezo_relaxed = reader.read_value("piezo_relaxed_ion", default=None)
if piezo_relaxed is not None:
piezo_relaxed = piezo_relaxed.T.copy()
d_piezo_relaxed = reader.read_value("d_tensor_relaxed_ion", default=None)
if d_piezo_relaxed is not None:
d_piezo_relaxed = d_piezo_relaxed.T.copy()
# These are [6, 3] tensors written by Fortran (need to transpose)
g_piezo_relaxed = reader.read_value("g_tensor_relaxed_ion", default=None)
if g_piezo_relaxed is not None:
g_piezo_relaxed = g_piezo_relaxed.T.copy()
h_piezo_relaxed = reader.read_value("h_tensor_relaxed_ion", default=None)
if h_piezo_relaxed is not None:
h_piezo_relaxed = h_piezo_relaxed.T.copy()
return cls(structure=structure, elastic_clamped=elastic_clamped, elastic_relaxed=elastic_relaxed,
elastic_stress_corr=elastic_stress_corr, elastic_relaxed_fixed=elastic_relaxed_fixed,