Commit 8e163895 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen
Browse files

define vdW-DF-based functionals

parent 4a58e31b
......@@ -372,7 +372,15 @@ class SiestaContext(object):
# the WC functional. Is it just the PBE one?
'AM05': ('GGA_X_AM05', 'GGA_C_AM05'),
'PBEsol': ('GGA_X_PBE_SOL', 'GGA_C_PBE_SOL'),
'BLYP': ('GGA_X_B88 + GGA_C_LYP')}
'BLYP': ('GGA_X_B88', 'GGA_C_LYP'),
'DF1': ('gga_x_pbe_r', 'vdw_c_df1'),
'DRSLL': ('gga_x_pbe_r', 'vdw_c_df1'),
'LMKLL': ('gga_x_rpw86', 'vdw_c_df2'),
'DF2': ('gga_x_rpw86', 'vdw_c_df2'),
'KBM': ('GGA_X_OPTB88_VDW', 'vdw_c_df1'),
'C09': ('GGA_X_C09X', 'vdw_c_df1'),
'BH': ('GGA_X_LV_RPW86', 'vdw_c_df1'),
}
xc = mapping.get(authors)
if xc is None:
......
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