I'm realizing that the current mo_type argument values (alpha, beta, mixed, spinorb) are going to be difficult to generalize for future extensions, such as three-particle quantities. Instead, I think I'd like to use the following code:
a: alpha orbitals
b: beta orbitals
s: spin-orbitals
to distinguish different kinds of orbitals. For arrays, the current mo_type argument will be replaced with a comma-separated list of orbital types, such as "a,b,a,b", for which None returns the spin-orbital form.
I'm realizing that the current
mo_typeargument values (alpha,beta,mixed,spinorb) are going to be difficult to generalize for future extensions, such as three-particle quantities. Instead, I think I'd like to use the following code:a: alpha orbitalsb: beta orbitalss: spin-orbitalsto distinguish different kinds of orbitals. For arrays, the current
mo_typeargument will be replaced with a comma-separated list of orbital types, such as"a,b,a,b", for whichNonereturns the spin-orbital form.