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changed default in calculate_diagonalisation_matrix to calculate in

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solver structure
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aichhorn 2020-03-27 23:45:35 +01:00
parent 3d649f0db5
commit d54f157e17
1 changed files with 1 additions and 1 deletions
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python/sumk_dft.py
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@ -1330,7 +1330,7 @@ class SumkDFT(object):
# a block was found, break out of the loop
break
def calculate_diagonalization_matrix(self, prop_to_be_diagonal='eal', calc_in_solver_blocks=False, write_to_blockstructure = True, shells=None):
def calculate_diagonalization_matrix(self, prop_to_be_diagonal='eal', calc_in_solver_blocks=True, write_to_blockstructure = True, shells=None):
"""
Calculates the diagonalisation matrix, and (optionally) stores it in the BlockStructure.