return data about atomic species, masses and multipoles in the MM part
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(sizes_type), | intent(inout) | :: | sizes | sizes data of the MM part |
||
| type(system_type), | intent(inout) | :: | system_data | system data Todointent(out)? |
subroutine mimic_request_system_data(sizes, system_data)
!> sizes data of the MM part
type(sizes_type), intent(inout) :: sizes
!> system data
!> @todo intent(out)?
type(system_type), intent(inout) :: system_data
integer :: max_dim
integer :: alloc_stat
call timer_start("mimic_request_system_data")
max_dim = maxval(sizes%atoms_pcode)
allocate(system_data%multipole_values(maxval(sizes%multipoles_patom), &
max_dim, communicator%num_clients), stat=alloc_stat)
if (alloc_stat /= 0) then
call handle_error(SEVERITY_FATAL, &
TYPE_MEM, &
"system_data%multipole_values", &
__FILE__, __LINE__)
endif
! allocate(system_data%species(max_dim, num_clients))
allocate(system_data%masses(sizes%num_species), stat=alloc_stat)
if (alloc_stat /= 0) then
call handle_error(SEVERITY_FATAL, &
TYPE_MEM, &
"system_data%masses", &
__FILE__, __LINE__)
endif
allocate(system_data%elements(sizes%num_species), stat=alloc_stat)
if (alloc_stat /= 0) then
call handle_error(SEVERITY_FATAL, &
TYPE_MEM, &
"system_data%elements", &
__FILE__, __LINE__)
endif
call communicator%gather_multipoles(system_data%species, &
system_data%multipole_values, &
sizes%atoms_pcode, sizes%multipoles_patom)
call communicator%gather_masses(system_data%masses, &
sizes%types_pcode, &
system_data%species_map)
allocate(system_data%atom_fragment_ids(maxval(sizes%atoms_pfragment),&
maxval(sizes%frag_num),&
communicator%num_clients), stat=alloc_stat)
if (alloc_stat /= 0) then
call handle_error(SEVERITY_FATAL, &
TYPE_MEM, &
"system_data%atom_fragment_ids", &
__FILE__, __LINE__)
endif
call communicator%gather_atom_fragment_ids(sizes%atoms_pcode,&
sizes%atoms_pfragment,&
system_data%atom_fragment_ids)
call communicator%gather_elements(sizes%types_pcode, &
system_data%elements, &
system_data%species_map)
call timer_stop
end subroutine mimic_request_system_data