diff --git a/parser/parser-quantum-espresso/QuantumEspressoXC.py b/parser/parser-quantum-espresso/QuantumEspressoXC.py index 1aabdf2935ac6ac42bfc98cc26bb21f7a00cbde9..c7891c42aa235f59c8dae352474dc9b41edbc6aa 100644 --- a/parser/parser-quantum-espresso/QuantumEspressoXC.py +++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py @@ -767,9 +767,13 @@ EXCHANGE_GRADIENT_CORRECTION = [ 'xc_terms': [{ 'XC_functional_name': "GGA_X_B88", 'XC_functional_weight': 0.542, + 'exx_compute_weight': + lambda exx: 0.542 if (abs(exx) > 0.01) else 1.0 }, { 'XC_functional_name': "GGA_X_PW91", 'XC_functional_weight': 0.167, + 'exx_compute_weight': + lambda exx: 0.167 if (abs(exx) > 0.01) else 0.0 }], 'xc_section_method': { 'x_qe_xc_igcx_name': "x3lp",