diff --git a/parser/parser-quantum-espresso/QuantumEspressoXC.py b/parser/parser-quantum-espresso/QuantumEspressoXC.py index 3cf916aaf06448c0fc71f4650d9584fbe81dacfd..a64dff5d99ba78ef985b50c357318067b676ebe8 100644 --- a/parser/parser-quantum-espresso/QuantumEspressoXC.py +++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py @@ -142,12 +142,12 @@ def apply_terms_filter(xc_data): v.pop('exx_compute_weight', None) -def xc_functional_str(xc_data): +def xc_functional_str(xc_data, separator='+'): result = '' for k in sorted(xc_data.keys()): v = xc_data[k] if len(result) > 0 and v.get('XC_functional_weight', 1.0) > 0: - result += '+' + result += separator if v.get('XC_functional_weight', None) is not None: result += '%.3f*' % (v['XC_functional_weight']) result += v['XC_functional_name']