Closed caleb-johnson closed 1 month ago
Although Dice
wants an active space path, we can probably take the hcore
and eri
and make our own active space from those integrals using the pyscf.fcidump.from_integrals
function, along with the tempfile
package. This will allow us to mimic the SQD solver functionality, which I prefer to taking the path to the whole active space file
Similarly, we can use tempfile
to create a working directory if one isn't passed, instead of making it a required positional argument.
Write a function,
solve_fermion
, which is meant to plug in to SQD workflows. This will largely be the same as the currentsolve_dice
function, but this function should mimic the interface of solve_fermion in SQD.