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Commit a0b60aa8 authored by Henning Glawe's avatar Henning Glawe
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gau-pbe is a hybrid, so set name and parameters accordingly

parent c9b1ea48
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...@@ -657,7 +657,11 @@ EXCHANGE_GRADIENT_CORRECTION = [ ...@@ -657,7 +657,11 @@ EXCHANGE_GRADIENT_CORRECTION = [
}, },
{ {
'xc_terms': [{ 'xc_terms': [{
'XC_functional_name': "x_qe_GGA_X_GAUP", 'XC_functional_name': "x_qe_HYB_GGA_X_GAUP",
'exx_compute_weight': lambda exx: 1.0 if (abs(exx) > 0.01) else 0.0
}, {
'XC_functional_name': "GGA_X_PBE",
'exx_compute_weight': lambda exx: 0.0 if (abs(exx) > 0.01) else 1.0
}], }],
'xc_section_method': { 'xc_section_method': {
'x_qe_xc_igcx_name': "gaup", 'x_qe_xc_igcx_name': "gaup",
......
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