Commit 321a3ea0 authored by Henning Glawe's avatar Henning Glawe
Browse files

rename key 'xc_terms_subtract' to 'xc_terms_remove'

parent 8478c00d
......@@ -78,8 +78,8 @@ def translate_qe_xc_num(xc_functional_num, exact_exchange_fraction=None):
for this_term in this_component['xc_terms']:
apply_term_add(
xc_data, this_term, exact_exchange_fraction)
if 'xc_terms_subtract' in this_component:
for this_term in this_component['xc_terms_subtract']:
if 'xc_terms_remove' in this_component:
for this_term in this_component['xc_terms_remove']:
apply_term_add(
xc_data_remove, this_term, exact_exchange_fraction)
apply_terms_remove(xc_data, xc_data_remove)
......@@ -422,7 +422,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_B88",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
......@@ -435,7 +435,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_PW91",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
......@@ -448,7 +448,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_PBE",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
......@@ -461,7 +461,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_PBE_R",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
......@@ -496,7 +496,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "MGGA_X_TPSS",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
......@@ -511,7 +511,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'XC_functional_weight': 0.75,
'exx_compute_weight': lambda exx: (1.0 - exx),
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
'XC_functional_weight': 0.75,
'exx_compute_weight': lambda exx: (1.0 - exx),
......@@ -528,7 +528,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'XC_functional_weight': 0.72,
'exx_compute_weight': lambda exx: 0.72 if abs(exx) > 0.01 else 1.0
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
'XC_functional_weight': 0.8,
'exx_compute_weight': lambda exx: (1.0 - exx),
......@@ -543,7 +543,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_PBE_SOL",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
......@@ -556,7 +556,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_WC",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
......@@ -569,7 +569,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "HYB_GGA_XC_HSE06",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
......@@ -582,7 +582,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_RPW86",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
......@@ -595,7 +595,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_PBE",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
......@@ -610,7 +610,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "MGGA_X_TB09",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
......@@ -623,7 +623,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_C09X",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
......@@ -636,7 +636,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_SOGGA",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
......@@ -661,7 +661,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_Q2D",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
......@@ -678,7 +678,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'XC_functional_name': "GGA_X_PBE",
'exx_compute_weight': lambda exx: 0.0 if (abs(exx) > 0.01) else 1.0
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
......@@ -691,7 +691,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_PW86",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
......@@ -704,7 +704,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_B86_MGC",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
......@@ -717,7 +717,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_OPTB88_VDW",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
......@@ -730,7 +730,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "x_qe_GGA_X_OPTB86_VDW",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
......@@ -743,7 +743,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_EV93",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
......@@ -756,7 +756,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_B86_R",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
......@@ -769,7 +769,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_X_LV_RPW86",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}],
'xc_section_method': {
......@@ -790,7 +790,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
'exx_compute_weight':
lambda exx: 0.167 if (abs(exx) > 0.01) else 0.0
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
'exx_compute_weight':
lambda exx: 0.709 if (abs(exx) > 0.01) else 1.0
......@@ -810,7 +810,7 @@ CORRELATION_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_C_P86",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_C_PW',
}],
'xc_section_method': {
......@@ -823,7 +823,7 @@ CORRELATION_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_C_PW91",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_C_PW',
}],
'xc_section_method': {
......@@ -836,7 +836,7 @@ CORRELATION_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_C_LYP",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_C_LYP',
}],
'xc_section_method': {
......@@ -849,7 +849,7 @@ CORRELATION_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_C_PBE",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_C_PW',
}],
'xc_section_method': {
......@@ -874,7 +874,7 @@ CORRELATION_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "MGGA_C_TPSS",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_C_PW',
}],
'xc_section_method': {
......@@ -888,7 +888,7 @@ CORRELATION_GRADIENT_CORRECTION = [
'XC_functional_name': "GGA_C_LYP",
'XC_functional_weight': 0.81,
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_C_LYP',
'XC_functional_weight': 0.81,
}],
......@@ -902,7 +902,7 @@ CORRELATION_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_C_PBE_SOL",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_C_PW',
}],
'xc_section_method': {
......@@ -915,7 +915,7 @@ CORRELATION_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_C_PBE",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_C_PW',
}],
'xc_section_method': {
......@@ -931,7 +931,7 @@ CORRELATION_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "MGGA_C_TPSS",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_C_PW',
}],
'xc_section_method': {
......@@ -956,7 +956,7 @@ CORRELATION_GRADIENT_CORRECTION = [
'xc_terms': [{
'XC_functional_name': "GGA_C_Q2D",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_C_PW',
}],
'xc_section_method': {
......@@ -970,7 +970,7 @@ CORRELATION_GRADIENT_CORRECTION = [
'XC_functional_name': "GGA_C_LYP",
'XC_functional_weight': 0.871,
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_C_LYP',
'XC_functional_weight': 0.871,
}],
......@@ -991,7 +991,7 @@ META_GGA = [
}, {
'XC_functional_name': "MGGA_C_TPSS",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}, {
'XC_functional_name': 'LDA_C_PW',
......@@ -1021,7 +1021,7 @@ META_GGA = [
# confirmed by looking into functionals.f90
'XC_functional_name': "MGGA_C_TPSS",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
}, {
'XC_functional_name': 'LDA_C_PW',
......@@ -1040,7 +1040,7 @@ VAN_DER_WAALS = [
'xc_terms': [{
'XC_functional_name': "VDW_C_DF1",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': "LDA_C_PW",
}],
'xc_section_method': {
......@@ -1053,7 +1053,7 @@ VAN_DER_WAALS = [
'xc_terms': [{
'XC_functional_name': "VDW_C_DF2",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': "LDA_C_PW",
}],
'xc_section_method': {
......@@ -1066,7 +1066,7 @@ VAN_DER_WAALS = [
'xc_terms': [{
'XC_functional_name': "VDW_C_RVV10",
}],
'xc_terms_subtract': [{
'xc_terms_remove': [{
'XC_functional_name': "GGA_C_PBE",
}],
'xc_section_method': {
......
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