PRINT_E_CONV(1)

NAME
print_e_conv - | Quantum Package > 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()

AUTHOR
A. Scemama, E. Giner

COPYRIGHT
2019, A. Scemama, E. Giner