Commit d4d6d7da authored by Henning Glawe's avatar Henning Glawe
Browse files

finish Gau-PBE settings

parent 02f908cd
......@@ -687,7 +687,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
},
{
'xc_terms': [{
'XC_functional_name': "x_qe_HYB_GGA_X_GAUP",
'XC_functional_name': "HYB_GGA_XC_GAU_PBE",
'exx_compute_weight': lambda exx: 1.0 if (abs(exx) > 0.01) else 0.0
}, {
'XC_functional_name': "GGA_X_PBE",
......@@ -695,6 +695,9 @@ EXCHANGE_GRADIENT_CORRECTION = [
}],
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}, {
'XC_functional_name': 'GGA_C_PBE',
'exx_compute_weight': lambda exx: 1.0 if (abs(exx) > 0.01) else 0.0
}],
'xc_section_method': {
'x_qe_xc_igcx_name': "gaup",
......
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