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