readme

Sample codes for calculating excited states of PSPCz molecule using qEOM and VQD methods on QASM simulator.

Step 1. 
     go to directory of "gen-input" 
     run PSPCz-gen-input.py to obtain three output files: PSPCz.hamiltonian  PSPCz.wpOp  h.csv. These three files will be used for qEOM and VQD calculations 

Step 2.1 
     go to directory of "eom"; 
     copy files of "PSPCz.hamiltonian" and "PSPCz.wpOp" from "../gen-input"
     run PSPCz-eom.py to obtain the excited states results from qEOM method.
     
      
Step 2.2 
     go to directory of "vqd"; 
     copy files of "h.csv" from "../gen-input"
     run PSPCz-VQD.py to obtain the excited states results from VQD method.

Step 3     
     go to directory of "purification"; 
     copy files of "h.csv" from "../gen-input"
     run PSPCz-purify.py to correct energy and Ansatz parameters results from VQE or VQD methods.