Skip to content
Snippets Groups Projects
Commit 2b5f6563 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen
Browse files

attempt to establish XC functionals dictionary

parent f02be0f6
No related branches found
No related tags found
No related merge requests found
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']}
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Please register or to comment