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:
distributed_davidson
pt2_e0_denominator
pt2_stoch_istate
read_wf
selection_weight
state_average_weight
threshold_generators