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

conv internal xc names to libxc names

parent cf3d6a83
short_names = {
'PW91': 'GGA_X_PW91+GGA_C_PW91',
'HCTH407': 'GGA_XC_HCTH_407',
'AM05': 'GGA_X_AM05+GGA_C_AM05',
# 'M06-L': 'MGGA_X_M06_L+MGGA_C_M06_L',
def get_libxc_name(name):
if name in short_names:
libxc_name = short_names[name]
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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