Commit 9175fb03 authored by Mikkel Strange's avatar Mikkel Strange
Browse files

conv internal xc names to libxc names

parent cf3d6a83
short_names = {
'LDA': 'LDA_X+LDA_C_PW',
'PW91': 'GGA_X_PW91+GGA_C_PW91',
'PBE': 'GGA_X_PBE+GGA_C_PBE',
'PBEsol': 'GGA_X_PBE_SOL+GGA_C_PBE_SOL',
'revPBE': 'GGA_X_PBE_R+GGA_C_PBE',
'RPBE': 'GGA_X_RPBE+GGA_C_PBE',
'BLYP': 'GGA_X_B88+GGA_C_LYP',
'HCTH407': 'GGA_XC_HCTH_407',
'WC': 'GGA_X_WC+GGA_C_PBE',
'AM05': 'GGA_X_AM05+GGA_C_AM05',
# 'M06-L': 'MGGA_X_M06_L+MGGA_C_M06_L',
# 'TPSS': 'MGGA_X_TPSS+MGGA_C_TPSS',
# 'revTPSS': 'MGGA_X_REVTPSS+MGGA_C_REVTPSS',
'mBEEF': 'MGGA_X_MBEEF+GGA_C_PBE_SOL'}
def get_libxc_name(name):
if name in short_names:
libxc_name = short_names[name]
else:
libxc_name = name
return libxc_name
if __name__ == '__main__':
print get_libxc_name('LDA')
print get_libxc_name('GGA_X_PBE')
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