diff --git a/parser/parser-quantum-espresso/QuantumEspressoXC.py b/parser/parser-quantum-espresso/QuantumEspressoXC.py index 3b6531085928902135307484cf44433f2a35bd52..775cfa12ccaf4adecbbe0ae7f40b354935775543 100644 --- a/parser/parser-quantum-espresso/QuantumEspressoXC.py +++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py @@ -1157,7 +1157,9 @@ LIBXC_SHORTCUT = { }, "0.810*GGA_C_LYP+GGA_X_B88+0.190*LDA_C_VWN": { 'xc_terms': [{ - 'XC_functional_name': "GGA_XC_B3LYP_x_qe", + 'XC_functional_name': "GGA_X_B88", + }, { + 'XC_functional_name': "GGA_C_B3LYP_x_qe", }] }, "GGA_C_PBE+0.750*GGA_X_PBE+0.250*HF_X": { diff --git a/test/xc_functionals/refactor_test/testuite-xc.ref.log b/test/xc_functionals/refactor_test/testuite-xc.ref.log index 8ab9f8f97e3ed9eb540185e879f71d879f6a6add..01943d1209f463c52908d6fc5a82c319cbb05b63 100644 --- a/test/xc_functionals/refactor_test/testuite-xc.ref.log +++ b/test/xc_functionals/refactor_test/testuite-xc.ref.log @@ -666,7 +666,7 @@ qe_xc: 0.20 B3LYP ( 7 12 9 7 0 0) ] qe_xc: 0.00 B3LYP ( 7 12 9 7 0 0) { - "XC_functional": "GGA_XC_B3LYP_x_qe", + "XC_functional": "GGA_C_B3LYP_x_qe+GGA_X_B88", "x_qe_xc_icorr": 12, "x_qe_xc_icorr_comment": "B3LYP (0.19*vwn+0.81*lyp)", "x_qe_xc_icorr_name": "b3lp", @@ -682,7 +682,10 @@ qe_xc: 0.00 B3LYP ( 7 12 9 7 0 0) } [ { - "XC_functional_name": "GGA_XC_B3LYP_x_qe" + "XC_functional_name": "GGA_C_B3LYP_x_qe" + }, + { + "XC_functional_name": "GGA_X_B88" } ] qe_xc: 0.00 SLA PW PBX PBC (1434)