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update naming

This commit is contained in:
guido 2018-07-27 11:54:51 +02:00
parent 677bfe0639
commit 71d7a5a4eb
1 changed files with 7 additions and 7 deletions
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14
abipy/dfpt/elastic.py
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@ -17,7 +17,7 @@ class ElasticData(Has_Structure):
Handles all kind of elastic data return from abinit/anaddb relying on pymatgen tensor objects.
"""
def __init__(self, structure, elastic_clamped=None, elastic_relaxed=None, elastic_stress=None,
def __init__(self, structure, elastic_clamped=None, elastic_relaxed=None, elastic_stress_corr=None,
elastic_relaxed_fixed=None, piezo_clamped=None, piezo_relaxed=None, d_piezo_relaxed=None,
g_piezo_relaxed=None, h_piezo_relaxed=None):
"""
@ -25,7 +25,7 @@ class ElasticData(Has_Structure):
structure: the structure
elastic_clamped: the values of a clamped-ion elastic tensor in Voigt notation (shape (6,3)) in GPa.
elastic_relaxed: the values of a relaxed-ion elastic tensor in Voigt notation (shape (6,3)) in GPa.
elastic_stress: the values of a relaxed-ion elastic tensor considering the stress left inside cell
elastic_stress_corr: the values of a relaxed-ion elastic tensor considering the stress left inside cell
in Voigt notation (shape (6,3)) in GPa.
elastic_relaxed_fixed: the values of a relaxed-ion elastic tensor at fixed displacement field
in Voigt notation (shape (6,3)) in GPa.
@ -38,7 +38,7 @@ class ElasticData(Has_Structure):
self._structure = structure
self.elastic_clamped = self._define_variable(elastic_clamped, ElasticTensor)
self.elastic_relaxed = self._define_variable(elastic_relaxed, ElasticTensor)
self.elastic_stress = self._define_variable(elastic_stress, ElasticTensor)
self.elastic_stress_corr = self._define_variable(elastic_stress_corr, ElasticTensor)
self.elastic_relaxed_fixed = self._define_variable(elastic_relaxed_fixed, ElasticTensor)
self.piezo_clamped = self._define_variable(piezo_clamped, PiezoTensor)
self.piezo_relaxed = self._define_variable(piezo_relaxed, PiezoTensor)
@ -77,7 +77,7 @@ class ElasticData(Has_Structure):
elastic_clamped = reader.read_value("elastic_constants_clamped_ion", default=None)
elastic_relaxed = reader.read_value("elastic_constants_relaxed_ion", default=None)
elastic_stress = reader.read_value("elastic_constants_relaxed_ion_stress_corrected",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)
piezo_clamped = reader.read_value("piezo_clamped_ion", default=None)
@ -93,6 +93,6 @@ class ElasticData(Has_Structure):
h_piezo_relaxed = reader.read_value("h_tensor_relaxed_ion", default=None)
return cls(structure=structure, elastic_clamped=elastic_clamped, elastic_relaxed=elastic_relaxed,
elastic_stress=elastic_stress, elastic_relaxed_fixed=elastic_relaxed_fixed, piezo_clamped=piezo_clamped,
piezo_relaxed=piezo_relaxed, d_piezo_relaxed=d_piezo_relaxed, g_piezo_relaxed=g_piezo_relaxed,
h_piezo_relaxed=h_piezo_relaxed)
elastic_stress_corr=elastic_stress_corr, elastic_relaxed_fixed=elastic_relaxed_fixed,
piezo_clamped=piezo_clamped, piezo_relaxed=piezo_relaxed, d_piezo_relaxed=d_piezo_relaxed,
g_piezo_relaxed=g_piezo_relaxed, h_piezo_relaxed=h_piezo_relaxed)