diff --git a/parser/parser-gpaw/libxc_names.py b/parser/parser-gpaw/libxc_names.py new file mode 100644 index 0000000000000000000000000000000000000000..6564d283611bc5b6eab79aa9277abedc047ebce9 --- /dev/null +++ b/parser/parser-gpaw/libxc_names.py @@ -0,0 +1,29 @@ + + +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')