Commit c21a0254 authored by Henning Glawe's avatar Henning Glawe
Browse files

put _x_qe as suffix in functional names

parent dada447d
......@@ -242,7 +242,7 @@ EXCHANGE = [
},
{
'xc_terms': [{
'XC_functional_name': "x_qe_LDA_X_KZK",
'XC_functional_name': "LDA_X_KZK_x_qe",
}],
'xc_section_method': {
'x_qe_xc_iexch_name': "kzk",
......@@ -363,7 +363,7 @@ CORRELATION = [
},
{
'xc_terms': [{
'XC_functional_name': "x_qe_LDA_C_KZK",
'XC_functional_name': "LDA_C_KZK_x_qe",
}],
'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",
'XC_functional_name': "HYB_GGA_XC_GAU_PBE_x_qe",
'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': "x_qe_GGA_X_OPTB86_VDW",
'XC_functional_name': "GGA_X_OPTB86_VDW_x_qe",
}],
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
......@@ -1096,7 +1096,7 @@ VAN_DER_WAALS = [
},
{
'xc_terms': [{
'XC_functional_name': "x_qe_VDW_DFX",
'XC_functional_name': "VDW_DFX_x_qe",
}],
'xc_section_method': {
'x_qe_xc_inlc_name': "vdwx",
......@@ -1107,7 +1107,7 @@ VAN_DER_WAALS = [
},
{
'xc_terms': [{
'XC_functional_name': "x_qe_VDW_DFY",
'XC_functional_name': "VDW_DFY_x_qe",
}],
'xc_section_method': {
'x_qe_xc_inlc_name': "vdwy",
......@@ -1118,7 +1118,7 @@ VAN_DER_WAALS = [
},
{
'xc_terms': [{
'XC_functional_name': "x_qe_VDW_DFZ",
'XC_functional_name': "VDW_DFZ_x_qe",
}],
'xc_section_method': {
'x_qe_xc_inlc_name': "vdwz",
......
Supports Markdown
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment