orbitals = {"H_1s","Fe_2s","Fe_2p","Fe_3s","Fe_3d"} groupings = { {"H_states", {"H_1s"} }, {"Fe_states", {"Fe_2s","Fe_2p","Fe_3s","Fe_3d"}} } Ind, NF = CreateAtomicIndicesDict(orbitals,groupings) print("\nDeterminantString({0,1,2,3},NF):" ) print(DeterminantString(NF, {0,1,2,3}) ) print("\nDeterminantString(NF, Ind[\"Fe_2p\"]):") print(DeterminantString(NF, Ind["Fe_2p"]) ) print("\nDeterminantString(NF, Ind[\"H_states\"]):") print(DeterminantString(NF, Ind["H_states"]) ) print("\nDeterminantString(NF, Ind[\"Fe_states\"]):") print(DeterminantString(NF, Ind["Fe_states"]) ) --Upcoming Version: print("\nDeterminantString(NF, Ind[\"H_1s\"], Ind[\"Fe_2p\"], Ind[\"Fe_3d\"]):" ) print(DeterminantString(NF, Ind["H_1s"], Ind["Fe_2p"], Ind["Fe_3d"]) ) psi = NewWavefunction(NF,0,{{DeterminantString(NF, Ind["Fe_3d"]) , 1}}) print(psi)