print_e_conv

program that prints in a human readable format the convergence of the CIPSI algorithm.

for all istate, this program produces

• a file “EZFIO.istate.conv” containing the variational and var+PT2 energies as a function of N_det
• for istate > 1, a file EZFIO.istate.delta_e.conv containing the energy difference (both var and var+PT2) with the ground state as a function of N_det

Needs:

ezfio_filename

Calls:

routine_e_conv()