diff --git a/parser/parser-quantum-espresso/QuantumEspressoXC.py b/parser/parser-quantum-espresso/QuantumEspressoXC.py index b250567a652bb07a4429d36aa2463f24ceddeab0..457d219ea84b84f511c1366388276454da87cdf4 100644 --- a/parser/parser-quantum-espresso/QuantumEspressoXC.py +++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py @@ -56,7 +56,7 @@ def translate_qe_xc_num(xc_functional_num, exact_exchange_fraction=None): # exchange/correlation functionals may be combined into _XC_, and we # only want to emit such combinations once xc_data = {} - xc_data_subtract = {} + xc_data_remove = {} xc_section_method = {} for component_i in range(6): this_xf_num = xf_num[component_i] @@ -81,8 +81,8 @@ def translate_qe_xc_num(xc_functional_num, exact_exchange_fraction=None): if 'xc_terms_subtract' in this_component: for this_term in this_component['xc_terms_subtract']: apply_term_add( - xc_data_subtract, this_term, exact_exchange_fraction) - apply_terms_subtract(xc_data, xc_data_subtract) + xc_data_remove, this_term, exact_exchange_fraction) + apply_terms_subtract(xc_data, xc_data_remove) apply_terms_filter(xc_data) xc_functional = xc_functional_str(xc_data) xc_section_method['XC_functional'] = xc_functional