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Symmetry: use only point group symmetry #70

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Symmetry: use only point group symmetry #70

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23 changes: 12 additions & 11 deletions src/aiida_vibroscopy/calculations/symmetry.py
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Original file line number Diff line number Diff line change
Expand Up @@ -196,17 +196,17 @@ def get_connected_fields_with_operations(
:return: tuple containing equivalent fields and associated rotations and translations
"""
lattice = phonopy_instance.unitcell.cell
# We should probably use only the point group operations.
# Technically, this implementation should not cause any conceptual issue.
# We use only the point group operations.
operations = phonopy_instance.symmetry.symmetry_operations
rotations = operations['rotations']
translations = operations['translations']

directions = []

for r, t in zip(rotations, translations):
r_cart = similarity_transformation(lattice.T, r)
directions.append(tuple(np.dot(r_cart, field_direction).round(2).tolist()))
if np.all(np.isclose(t, [0, 0, 0])):
r_cart = similarity_transformation(lattice.T, r)
directions.append(tuple(np.dot(r_cart, field_direction).round(2).tolist()))

directions = [list(direction) for direction in set(directions)]

Expand All @@ -232,13 +232,14 @@ def get_connected_fields_with_operations(
directions_copy = []

for r, t in zip(rotations, translations):
r_cart = similarity_transformation(lattice.T, r)
field_cart = np.dot(r_cart, field_direction).round(2).tolist()
if field_cart in directions:
rotations_set.append(r)
translations_set.append(t)
directions_copy.append(field_cart)
directions.remove(field_cart)
if np.all(np.isclose(t, [0, 0, 0])):
r_cart = similarity_transformation(lattice.T, r)
field_cart = np.dot(r_cart, field_direction).round(2).tolist()
if field_cart in directions:
rotations_set.append(r)
translations_set.append(t)
directions_copy.append(field_cart)
directions.remove(field_cart)

return np.array(directions_copy, dtype='int32'), np.array(rotations_set, dtype='int32'), np.array(translations_set)

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