Commit 70bb9c2c authored by Henning Glawe's avatar Henning Glawe
Browse files

remove suffix _x_qe from xc functionals

definitions of all 5.4 xc functionals have been added to NOMAD common
https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional
parent 7e832144
......@@ -242,7 +242,7 @@ EXCHANGE = [
},
{
'xc_terms': [{
'XC_functional_name': "LDA_X_KZK_x_qe",
'XC_functional_name': "LDA_X_KZK",
}],
'xc_section_method': {
'x_qe_xc_iexch_name': "kzk",
......@@ -363,7 +363,7 @@ CORRELATION = [
},
{
'xc_terms': [{
'XC_functional_name': "LDA_C_KZK_x_qe",
'XC_functional_name': "LDA_C_KZK",
}],
'xc_section_method': {
'x_qe_xc_icorr_name': "kzk",
......@@ -688,7 +688,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
},
{
'xc_terms': [{
'XC_functional_name': "HYB_GGA_XC_GAU_PBE_x_qe",
'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",
......@@ -747,7 +747,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
},
{
'xc_terms': [{
'XC_functional_name': "GGA_X_OPTB86_VDW_x_qe",
'XC_functional_name': "GGA_X_OPTB86_VDW",
}],
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
......
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