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Display transformation warnings only for relevant (solver) blocks

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Hermann Schnait 2019-06-18 14:57:46 +02:00
parent 32356a06ba
commit 6623a39739
1 changed files with 8 additions and 1 deletions
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9
python/trans_basis.py
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@ -48,7 +48,7 @@ class TransBasis:
self.T = copy.deepcopy(self.SK.T[0])
self.w = numpy.identity(SK.corr_shells[0]['dim'])
def calculate_diagonalisation_matrix(self, prop_to_be_diagonal='eal'):
def calculate_diagonalisation_matrix(self, prop_to_be_diagonal='eal', calc_in_solver_blocks = False):
"""
Calculates the diagonalisation matrix w, and stores it as member of the class.
@ -76,6 +76,13 @@ class TransBasis:
"trans_basis: not a valid quantitiy to be diagonal. Choices are 'eal' or 'dm'.")
return 0
if calc_in_solver_blocks:
trafo = self.SK.block_structure.transformation
self.SK.block_structre.transform = None
prop_solver = self.SK.block_structre.convert_matrix(prop, space_from='sumk', space_to='solver')
prop = self.SK.block_structre.convert_matrix(prop_solver, space_from='solver', space_to='sumk')
self.SK.block_structre.transform = trafo
if self.SK.SO == 0:
self.eig, self.w = numpy.linalg.eigh(prop['up'])
# calculate new Transformation matrix