refresh_semistochastic_space Subroutine

public subroutine refresh_semistochastic_space()




Source Code

    subroutine refresh_semistochastic_space()

        logical :: tStartedFromCoreGround

        ! The reinitialization of the semistochastic space can affect population
        ! because of stochastic rounds. To log this correctly, set the iter_data to 0 here
        iter_data_fciqmc%nborn = 0.0_dp
        iter_data_fciqmc%nremoved = 0.0_dp
        tStaticCore = .false.

        ! as the important determinants might change over time, this
        ! resets the semistochastic space taking the current population to get a new one
        call end_semistoch()
        ! the flag_deterministic flag has to be cleared from all determinants as it is
        ! assumed that no states have that flag when init_semi_stochastic starts
        call reset_core_space()
        ! Now, generate the new deterministic space
        call init_semi_stochastic(ss_space_in, tStartedFromCoreGround)

        ! Changing the semi-stochastic space can involve some roundings
        ! if determinants with population < realSpawnCutoff stop being
        ! in the corespace. Then, we need to log these events.
        iter_data_fciqmc%update_growth = iter_data_fciqmc%update_growth + iter_data_fciqmc%nborn &
                                         - iter_data_fciqmc%nremoved

    end subroutine refresh_semistochastic_space