Commit dada447d authored by Henning Glawe's avatar Henning Glawe
Browse files

adapt GAU-PBE solution to HSE06

parent 342d850f
......@@ -110,12 +110,6 @@ def translate_qe_xc_num(xc_functional_num, exact_exchange_fraction=None):
def apply_term_add(xc_data, this_term, exact_exchange_fraction):
term = copy.deepcopy(this_term)
if term['XC_functional_name'] == 'HYB_GGA_XC_HSE06':
if exact_exchange_fraction is not None:
# we are at HSE06 component, with explicit exact_exchange_fraction
term['XC_functional_parameters'] = {
'exx_mixing': exact_exchange_fraction,
}
if 'exx_compute_weight' in term:
term['XC_functional_weight'] = term['exx_compute_weight'](
exact_exchange_fraction)
......@@ -583,10 +577,17 @@ EXCHANGE_GRADIENT_CORRECTION = [
{
'xc_terms': [{
'XC_functional_name': "HYB_GGA_XC_HSE06",
'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_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': "hse",
'x_qe_xc_igcx_comment': "HSE screened exchange",
......
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