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changed default in calculate_diagonalisation_matrix to calculate in
solver structure
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@ -1330,7 +1330,7 @@ class SumkDFT(object):
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# a block was found, break out of the loop
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break
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def calculate_diagonalization_matrix(self, prop_to_be_diagonal='eal', calc_in_solver_blocks=False, write_to_blockstructure = True, shells=None):
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def calculate_diagonalization_matrix(self, prop_to_be_diagonal='eal', calc_in_solver_blocks=True, write_to_blockstructure = True, shells=None):
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"""
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Calculates the diagonalisation matrix, and (optionally) stores it in the BlockStructure.
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