PT2(1)

NAME
pt2 - | Quantum Package > 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

•   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

•   selection_weight

•   state_average_weight

•   threshold_generators

AUTHOR
A. Scemama, E. Giner

COPYRIGHT
2019, A. Scemama, E. Giner