diff --git a/parser/parser-quantum-espresso/QuantumEspressoXC.py b/parser/parser-quantum-espresso/QuantumEspressoXC.py index 3c1452042088c5c139027b2192f6104d880973e8..9558c601bda69fbb1071fcc9b12d52dc4b9fdff6 100644 --- a/parser/parser-quantum-espresso/QuantumEspressoXC.py +++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py @@ -834,6 +834,9 @@ CORRELATION_GRADIENT_CORRECTION = [ 'xc_terms': [{ 'XC_functional_name': "GGA_C_PBE", }], + 'xc_terms_subtract': [{ + 'XC_functional_name': 'LDA_C_PW', + }], 'xc_section_method': { 'x_qe_xc_igcc_name': "pbc", 'x_qe_xc_igcc_comment': "Perdew-Burke-Ernzenhof corr", diff --git a/test/xc_functionals/refactor_test/testuite-xc.ref.log b/test/xc_functionals/refactor_test/testuite-xc.ref.log index 5d12d2b23c7bb070c91055b7456f3fb469fc6efe..26110909f872c03b8ce2604f1b93e535e4a713d9 100644 --- a/test/xc_functionals/refactor_test/testuite-xc.ref.log +++ b/test/xc_functionals/refactor_test/testuite-xc.ref.log @@ -19,9 +19,6 @@ qe_xc: 0.00 PBE ( 1 4 3 4 0) }, { "XC_functional_name": "GGA_X_PBE" - }, - { - "XC_functional_name": "LDA_C_PW" } ] qe_xc: 0.00 SLA PZ NOGX NOGC (1100) @@ -105,9 +102,6 @@ qe_xc: 0.00 PW86PBE ( 1 4 21 4 0 0) }, { "XC_functional_name": "GGA_X_PW86" - }, - { - "XC_functional_name": "LDA_C_PW" } ] qe_xc: 0.00 OPTBK88 ( 1 4 23 1 0 0) @@ -204,9 +198,6 @@ qe_xc: 0.00 WC ( 1 4 11 4 0 0) }, { "XC_functional_name": "GGA_X_WC" - }, - { - "XC_functional_name": "LDA_C_PW" } ] qe_xc: 0.00 REVPBE ( 1 4 4 4 0 0) @@ -230,9 +221,6 @@ qe_xc: 0.00 REVPBE ( 1 4 4 4 0 0) }, { "XC_functional_name": "GGA_X_PBE_R" - }, - { - "XC_functional_name": "LDA_C_PW" } ] qe_xc: 0.00 VDW-DF-C09 ( 1 4 16 0 1 0) @@ -329,9 +317,6 @@ qe_xc: 0.00 RVV10 ( 1 4 13 4 3 0) { "XC_functional_name": "GGA_X_RPW86" }, - { - "XC_functional_name": "LDA_C_PW" - }, { "XC_functional_name": "x_qe_VDW_RVV10" } @@ -437,9 +422,6 @@ qe_xc: 0.00 SOGGA ( 1 4 17 4 0 0) }, { "XC_functional_name": "GGA_X_SOGGA" - }, - { - "XC_functional_name": "LDA_C_PW" } ] qe_xc: 0.00 PBE ( 1 4 3 4 0 0) @@ -463,9 +445,6 @@ qe_xc: 0.00 PBE ( 1 4 3 4 0 0) }, { "XC_functional_name": "GGA_X_PBE" - }, - { - "XC_functional_name": "LDA_C_PW" } ] qe_xc: 0.00 PW91 ( 1 4 2 2 0 0) @@ -642,9 +621,6 @@ qe_xc: 0.00 B86BPBE ( 1 4 22 4 0 0) }, { "XC_functional_name": "GGA_X_B86_MGC" - }, - { - "XC_functional_name": "LDA_C_PW" } ] qe_xc: 0.00 'PZ' (1100) @@ -788,9 +764,6 @@ qe_xc: 0.00 SLA PW PBX PBC (1434) }, { "XC_functional_name": "GGA_X_PBE" - }, - { - "XC_functional_name": "LDA_C_PW" } ] qe_xc: 0.24 GAUP ( 1 4 20 4 0 0) @@ -812,9 +785,6 @@ qe_xc: 0.24 GAUP ( 1 4 20 4 0 0) { "XC_functional_name": "GGA_C_PBE" }, - { - "XC_functional_name": "LDA_C_PW" - }, { "XC_functional_name": "x_qe_HYB_GGA_X_GAUP" } @@ -840,9 +810,6 @@ qe_xc: 0.00 SLA PW PBE PBE ( 1 4 3 4 0) }, { "XC_functional_name": "GGA_X_PBE" - }, - { - "XC_functional_name": "LDA_C_PW" } ] qe_xc: 0.00 PBE (1434) @@ -866,9 +833,6 @@ qe_xc: 0.00 PBE (1434) }, { "XC_functional_name": "GGA_X_PBE" - }, - { - "XC_functional_name": "LDA_C_PW" } ] qe_xc: 0.00 SLA PW TPSS TPSS (1476) @@ -918,9 +882,6 @@ qe_xc: 0.00 GAUP ( 1 4 20 4 0 0) }, { "XC_functional_name": "GGA_X_PBE" - }, - { - "XC_functional_name": "LDA_C_PW" } ] qe_xc: 0.00 HSE ( 1 4 12 4 0 0) @@ -947,9 +908,6 @@ qe_xc: 0.00 HSE ( 1 4 12 4 0 0) "XC_functional_parameters": { "exx_mixing": 0.0 } - }, - { - "XC_functional_name": "LDA_C_PW" } ] qe_xc: 0.00 SLA PW PBX PBC ( 1 4 3 4 0) @@ -973,9 +931,6 @@ qe_xc: 0.00 SLA PW PBX PBC ( 1 4 3 4 0) }, { "XC_functional_name": "GGA_X_PBE" - }, - { - "XC_functional_name": "LDA_C_PW" } ] qe_xc: 0.25 HSE ( 1 4 12 4 0 0) @@ -1002,9 +957,6 @@ qe_xc: 0.25 HSE ( 1 4 12 4 0 0) "XC_functional_parameters": { "exx_mixing": 0.25 } - }, - { - "XC_functional_name": "LDA_C_PW" } ] qe_xc: 0.25 PBE0 ( 6 4 8 4 0 0) @@ -1033,9 +985,6 @@ qe_xc: 0.25 PBE0 ( 6 4 8 4 0 0) { "XC_functional_name": "HF_X", "XC_functional_weight": 0.25 - }, - { - "XC_functional_name": "LDA_C_PW" } ] qe_xc: 0.00 PBE0 ( 6 4 8 4 0 0) @@ -1059,9 +1008,6 @@ qe_xc: 0.00 PBE0 ( 6 4 8 4 0 0) }, { "XC_functional_name": "GGA_X_PBE" - }, - { - "XC_functional_name": "LDA_C_PW" } ] qe_xc: 0.00 SLA PW PBE PBE ( 1 4 3 4 0 0) @@ -1085,9 +1031,6 @@ qe_xc: 0.00 SLA PW PBE PBE ( 1 4 3 4 0 0) }, { "XC_functional_name": "GGA_X_PBE" - }, - { - "XC_functional_name": "LDA_C_PW" } ] qe_xc: 0.00 SLA PW PBX PBC ( 1 4 3 4 0 0) @@ -1111,9 +1054,6 @@ qe_xc: 0.00 SLA PW PBX PBC ( 1 4 3 4 0 0) }, { "XC_functional_name": "GGA_X_PBE" - }, - { - "XC_functional_name": "LDA_C_PW" } ] qe_xc: 0.00 SLA PW PBE PBE (1434) @@ -1137,9 +1077,6 @@ qe_xc: 0.00 SLA PW PBE PBE (1434) }, { "XC_functional_name": "GGA_X_PBE" - }, - { - "XC_functional_name": "LDA_C_PW" } ] qe_xc: 0.00 SLA PW PBX PBC (1434) @@ -1163,9 +1100,6 @@ qe_xc: 0.00 SLA PW PBX PBC (1434) }, { "XC_functional_name": "GGA_X_PBE" - }, - { - "XC_functional_name": "LDA_C_PW" } ] qe_xc: 0.00 SLA PZ NOGX NOGC ( 1 1 0 0 0)