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Fix for not specifying cfcoefficients in hubbard1 input
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janssenhenning committed May 5, 2022
1 parent 9235161 commit 94aaed9
Showing 1 changed file with 2 additions and 0 deletions.
2 changes: 2 additions & 0 deletions aiida_fleur/workflows/hubbard1.py
Original file line number Diff line number Diff line change
Expand Up @@ -228,12 +228,14 @@ def create_hubbard1_input(self):
cf_coefficients = self.ctx.wf_dict.get('cf_coefficients', {})

coefficient_tags = []
cf_coefficients = cf_coefficients or {}
for key, coeff in cf_coefficients.items():
l, m = key.split('/')
coefficient_tags.append({'l': l, 'm': m, 'value': coeff})

exc_constant_tags = []
exc_constant = self.ctx.wf_dict.get('exchange_constants', {})
exc_constant = exc_constant or {}
for l, exc_dict in exc_constant.items():
exc_constant_tags.append({'l': l, **exc_dict})

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