This record contains all inputs, outputs and scripts to reproduce the results of the manuscript "A general framework for active space embedding methods: applications in quantum computing".

The folder "pristine" contains the files regarding the optimization of pristine MgO.
The folder "F0_center" contains the files regarding the calculations on defective MgO.
The file "data_MgO.ods" contains the tabulated raw values of the SCF and embedding calculations.
The two python scripts contain the workflow/input for the Qiskit process (which corresponds to the Qiskit column of Fig. 2 in the manuscript).
These python scripts provide the utilities for and set up the fermion-to-qubit mapping, generating the quantum circuits and executing them.
The user is still responsible to individually starting the CP2K process along with these python scripts, and that the inputs in both is compatible.

Inside each folder, the data is structured in subfolders indicating the functional, the type of calculation, the supercell size, the basis set, the range-separation parameter, the active space solver, and the reference scf and structure combinations.
Not all of these subfolders apply for all calculations, but names are typically self-explanatory. In some cases, additional "README.txt" files are found in the subfolders for further explanations.

There are several files within the lowest level folders:
- MgO.inp: the input file
- MgO.out: the output file
- MgO.xyz: the (initial) geometry
- MgO-RESTART.wfn: the wave function file to restar the calculation with a good guess
- MgO-kx-y.pdos: the projected density of states
- MgO-pos-1.xyz: all the geometries at intermediate optimization steps
- qiskit.log: the output from Qiskit
- MgO-1_0.fcidump: one- and two-electron integrals over the active orbitals defining the embedding space

In "pristine/geo" and "F0_center/geo", the coordinates of the various supercells are grouped together. Additional "README.txt" files explain their content.