pt2

Second order perturbative correction to the wave function contained in the EZFIO directory.

This programs runs the stochastic PT2 correction on all determinants n_states wave functions stored in the EZFIO directory.

The main option for the PT2 correction is the perturbation pt2_relative_error which is the relative stochastic error on the PT2 to reach before stopping the sampling.

Needs:

  • is_zmq_slave

  • mo_two_e_integrals_in_map

  • psi_energy

  • read_wf

  • threshold_generators

Calls:

  • run()

  • run_slave_cipsi()

Touches:

  • n_det_generators

  • n_det_selectors

  • distributed_davidson

  • psi_coef

  • psi_det

  • pt2_e0_denominator

  • pt2_match_weight

  • pt2_overlap

  • pt2_stoch_istate

  • read_wf

  • selection_weight

  • state_average_weight

  • threshold_davidson_pt2

  • threshold_generators

  • variance_match_weight