gather_elements Subroutine

  1. mimic_data_collect.f90
  2. mimic_data_collect
  3. gather_elements

public subroutine gather_elements(this, elements_pcode, elements, species_map)

gather element number associated to MM atom types

Arguments

TypeIntentOptionalAttributesName
class(mimic_communicator), intent(inout) :: this
integer, intent(in), dimension(:):: elements_pcode

number of elements to expect per code
integer, intent(out), dimension(:):: elements

element numbers per code
integer, intent(in), dimension(:,:):: species_map

Contents

Source Code

gather_elements

Source Code

subroutine gather_elements(this, elements_pcode, elements, species_map)

    class(mimic_communicator), intent(inout) :: this
    !> number of elements to expect per code
    integer, dimension(:), intent(in) :: elements_pcode
    !> element numbers per code
    integer, dimension(:), intent(out) :: elements
    integer, dimension(:,:), intent(in) :: species_map

    integer :: n_client, n_species
    integer, dimension(maxval(elements_pcode), this%num_clients), target :: temp_el

    elements(:) = -1
    temp_el(:, :) = -1

    do n_client = 1, this%num_clients
        call this%send_command(MCL_SEND_ATOM_ELEMENTS, n_client)
        call mcl_receive(temp_el(:, n_client), elements_pcode(n_client), MCL_DATA, n_client)

        do n_species = 1, elements_pcode(n_client)
            if (species_map(n_species, n_client) /= - 1) then
                elements(species_map(n_species, n_client)) = temp_el(n_species, n_client)
            end if
        end do ! n_species
    end do ! n_client

end subroutine gather_elements