type holding the data about the system, used in allocation of internal structures
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | public, | dimension(:, :), allocatable | :: | species | list of atomic species per atom and per code |
||
| integer, | public, | dimension(:,:,:), allocatable | :: | atom_fragment_ids | list of atom ids per fragment per code |
||
| real(kind=dp), | public, | dimension(:), allocatable | :: | masses | list of atomic masses per atom and per code |
||
| real(kind=dp), | public, | dimension(:,:,:), allocatable | :: | multipole_values | multipole values per atom per code |
||
| type(bond_type), | public, | dimension(:,:), allocatable | :: | bonds | list of bond constraints per code |
||
| type(angle_type), | public, | dimension(:,:), allocatable | :: | angles | list of angle constraints per code |
||
| character(len=:), | public, | dimension(:,:), allocatable | :: | atom_types | list of atom types per code |
||
| integer, | public, | dimension(:), allocatable | :: | elements | integer representation of element number |
||
| integer, | public, | dimension(:,:), allocatable | :: | species_map | mapping between classical and CPMD species |
type :: system_type
!> list of atomic species per atom and per code
integer, dimension(:, :), allocatable :: species
!> list of atom ids per fragment per code
integer, dimension(:,:,:), allocatable :: atom_fragment_ids
!> list of atomic masses per atom and per code
real(dp), dimension(:), allocatable :: masses
!> multipole values per atom per code
real(dp), dimension(:,:,:), allocatable :: multipole_values
!> list of bond constraints per code
type(bond_type), dimension(:,:), allocatable :: bonds
!> list of angle constraints per code
type(angle_type), dimension(:,:), allocatable :: angles
!> deprecated: true
!> list of atom types per code
character(len=:), dimension(:,:), allocatable :: atom_types
!> integer representation of element number
integer, dimension(:), allocatable :: elements
!> mapping between classical and CPMD species
integer, dimension(:,:), allocatable :: species_map
end type system_type