diff --git a/parser/parser-quantum-espresso/QuantumEspressoXC.py b/parser/parser-quantum-espresso/QuantumEspressoXC.py index dcb5f2d6f0d390a610394eb3e6f5a125a7fcbf52..a5eeef97a834475b28211b36e634e3a383510ecd 100644 --- a/parser/parser-quantum-espresso/QuantumEspressoXC.py +++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py @@ -715,6 +715,9 @@ EXCHANGE_GRADIENT_CORRECTION = [ 'xc_terms': [{ 'XC_functional_name': "x_qe_GGA_X_OPTB86_VDW", }], + 'xc_terms_subtract': [{ + 'XC_functional_name': 'LDA_X', + }], 'xc_section_method': { 'x_qe_xc_igcx_name': "ob86", 'x_qe_xc_igcx_comment': "optB86b exchange", @@ -725,6 +728,9 @@ EXCHANGE_GRADIENT_CORRECTION = [ 'xc_terms': [{ 'XC_functional_name': "GGA_X_EV93", }], + 'xc_terms_subtract': [{ + 'XC_functional_name': 'LDA_X', + }], 'xc_section_method': { 'x_qe_xc_igcx_name': "evx", 'x_qe_xc_igcx_comment': "Engel-Vosko exchange", @@ -735,6 +741,9 @@ EXCHANGE_GRADIENT_CORRECTION = [ 'xc_terms': [{ 'XC_functional_name': "GGA_X_B86_R", }], + 'xc_terms_subtract': [{ + 'XC_functional_name': 'LDA_X', + }], 'xc_section_method': { 'x_qe_xc_igcx_name': "b86r", 'x_qe_xc_igcx_comment': "revised Becke (b86b)", diff --git a/test/xc_functionals/refactor_test/testuite-xc.ref.log b/test/xc_functionals/refactor_test/testuite-xc.ref.log index 511364d5a43687dae51340e2730798b36b394236..55717f5cace2c71e84de182d06b18ba66ff6fe08 100644 --- a/test/xc_functionals/refactor_test/testuite-xc.ref.log +++ b/test/xc_functionals/refactor_test/testuite-xc.ref.log @@ -300,9 +300,6 @@ qe_xc: 0.00 VDW-DF-OB86 ( 1 4 24 0 1 0) { "XC_functional_name": "LDA_C_PW" }, - { - "XC_functional_name": "LDA_X" - }, { "XC_functional_name": "x_qe_GGA_X_OPTB86_VDW" }, @@ -423,9 +420,6 @@ qe_xc: 0.00 EV93 ( 1 4 25 0 0 0) }, { "XC_functional_name": "LDA_C_PW" - }, - { - "XC_functional_name": "LDA_X" } ] qe_xc: 0.00 SOGGA ( 1 4 17 4 0 0)