pt2

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

This programs runs the stochastic PT2 correction on all “n_states” wave function stored in the EZFIO folder (see determinant n_states).

The option for the PT2 correction are the “pt2_relative_error” which is the relative stochastic

error on the PT2 to reach before stopping the stochastic sampling. (see perturbation pt2_relative_error)

Needs:

is_zmq_slave mo_two_e_integrals_in_map

psi_energy threshold_generators

read_wf

Calls:

run()

run_slave_cipsi()

Touches:

fock_matrix_ao_alpha fock_matrix_ao_alpha mo_coef distributed_davidson

level_shift mo_coef pt2_e0_denominator pt2_stoch_istate

read_wf state_average_weight threshold_generators