get_orb_from_pool Subroutine

public subroutine get_orb_from_pool(tgt, pool, nPicked, pgen)

Randomly pick an orbital from a pre-arranged pool of possible orbitals

Arguments

Type IntentOptional Attributes Name
integer, intent(inout) :: tgt(3)
integer, intent(in) :: pool(:)
integer, intent(in) :: nPicked

number of already picked orbitals
real(kind=dp), intent(inout) :: pgen

probabaility of choosing this orbital

Source Code

    subroutine get_orb_from_pool(tgt, pool, nPicked, pgen)
        integer, intent(inout) :: tgt(3)
        integer, intent(in) :: pool(:), nPicked
        real(dp), intent(inout) :: pgen

        integer :: iOrb, i, pool_size
        real(dp) :: r

        ! pick a random index
        pool_size = size(pool)
        if (pool_size > 0) then
            r = genrand_real2_dSFMT()
            iOrb = pool(int(r * pool_size) + 1)

            ! assign the orbital
            tgt(nPicked + 1) = iOrb

            ! adjust the probability
            pgen = pgen / pool_size
        else
            tgt(nPicked + 1) = 0
        end if
    end subroutine get_orb_from_pool