Commit 2b5f6563 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen
Browse files

attempt to establish XC functionals dictionary

parent f02be0f6
functionals = {'LSDA': ['LDA_X', 'LDA_C_VWN_3'],
'LDA': ['LDA_X', 'LDA_C_VWN_3'],
'SVWN': ['LDA_X', 'LDA_C_VWN_3'],
'LSDA5': ['LDA_X', 'LDA_C_VWN'],
'LDA5': ['LDA_X', 'LDA_C_VWN'],
'SVWN5': ['LDA_X', 'LDA_C_VWN'],
'HFB': ['GGA_X_B88'], #['GGA_X_B88' + Becke’s 1988 exchange functional which includes the Slater exchange along with corrections involving the gradient of the density],
'HFS': ['LDA_X'], # Original HK/KS articles? No libxc name...
'HFB86': ['GGA_X_B86'],
'HFO': ['GGA_X_OPTX'],
'BLYP': ['GGA_X_B88', 'GGA_C_LYP'],
'BPBE': ['GGA_X_B88', 'GGA_C_PBE'],
'B3LYP': ['HYB_GGA_XC_B3LYP'],
'B3LYP5': ['HYB_GGA_XC_B3LYP5'],
#'B2PLYP': {'LDA_X': 0.47,
# 'HF_X': 1. - 0.47,
# 'GGA_X_B88': 0.47,
# }, # No clue how to set this one
'B86LYP': ['GGA_X_B86', 'GGA_C_LYP'],
'BWIG': ['GGA_X_B88', 'LDA_C_WIGNER'],
'GLYP': ['GGA_X_G96', 'GGA_C_LYP'],
'OLYP': ['GGA_X_OPT', 'GGA_C_LYP'],
'OPBE': ['GGA_X_OPT', 'GGA_C_PBE'],
'O3LYP': ['HYB_GGA_XC_O3LYP'], # Or hideous composite thingy?
#'O3LYP': {'HF_X': 0.1161,
# 'LDA_X': 0.9262,
# 'GGA_X_OPT': 0.8133,
# 'GGA_C_VWN': 0.19,
# 'GGA_C_LYP': 0.81}, ?
#'KT3': ['GGA_X_KT...3'], TODO add to nomad xc functionals
'TLYP': ['HF_X', 'GGA_C_LYP'],
'PBE': ['GGA_X_PBE', 'GGA_C_PBE'],
'PBE0': None, # wtf
'PBESOL': ['GGA_X_PBE_SOL', 'GGA_C_PBE_SOL'],
'RGE2': ['GGA_X_RGE2', 'GGA_C_PBE_SOL'],
'PTCA': ['GGA_X_PBE', 'GGA_C_TCA'],
'SSB': ['GGA_X_SSB', 'GGA_C_PBE'],
'M06': ['HYB_MGGA_XC_M06'],
'M06L': ['MGGA_C_M06_L', 'MGGA_X_M06_L'],
'M06HF': ['HYB_MGGA_XC_M06_HF'], # Is this good enough?
'M062X': ['HYB_MGGA_XC_M06_2X']}
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