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Commit 806fdd82 authored by Henning Glawe's avatar Henning Glawe
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remove LDA_X from ob86, evx and b86r

parent f6f3e61c
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......@@ -715,6 +715,9 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "x_qe_GGA_X_OPTB86_VDW",
}],
'xc_terms_subtract': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
'x_qe_xc_igcx_name': "ob86",
'x_qe_xc_igcx_comment': "optB86b exchange",
......@@ -725,6 +728,9 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_EV93",
}],
'xc_terms_subtract': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
'x_qe_xc_igcx_name': "evx",
'x_qe_xc_igcx_comment': "Engel-Vosko exchange",
......@@ -735,6 +741,9 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_B86_R",
}],
'xc_terms_subtract': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
'x_qe_xc_igcx_name': "b86r",
'x_qe_xc_igcx_comment': "revised Becke (b86b)",
......
......@@ -300,9 +300,6 @@ qe_xc: 0.00 VDW-DF-OB86 ( 1 4 24 0 1 0)
{
"XC_functional_name": "LDA_C_PW"
},
{
"XC_functional_name": "LDA_X"
},
{
"XC_functional_name": "x_qe_GGA_X_OPTB86_VDW"
},
......@@ -423,9 +420,6 @@ qe_xc: 0.00 EV93 ( 1 4 25 0 0 0)
},
{
"XC_functional_name": "LDA_C_PW"
},
{
"XC_functional_name": "LDA_X"
}
]
qe_xc: 0.00 SOGGA ( 1 4 17 4 0 0)
......
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