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unit_cell

type unit_cell
  real(kind=dp), dimension(3,3) :: real_lattice
  real(kind=dp), dimension(3,3) :: recip_lattice
  real(kind=dp) :: volume
  real(kind=dp), dimension(:,:,:), pointer :: ionic_positions
  real(kind=dp), dimension(:,:,:), pointer :: ionic_velocities
  logical, dimension(:,:,:), pointer :: atom_move
  integer :: num_ions
  integer :: num_species
  integer :: max_ions_in_species
  integer, dimension(:), pointer :: num_ions_in_species
  integer, dimension(:), pointer :: ionic_charge
  real(kind=dp), dimension(:), pointer :: species_mass
  character(len=10), dimension(:), pointer :: species_symbol
  character(len=file_maxpath), dimension(:), pointer :: species_pot
  integer, dimension(:), pointer :: species_lcao_states
  integer, dimension(:), pointer :: ion_pack_species
  integer, dimension(:), pointer :: ion_pack_index  
  read(kind=dp), dimension(:,:), pointer :: initial_magnetic_moment
end type

Conditions

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The unit_cell data type defines the dimensions and contents of the unit cell.

Maintaining the consistency of the real and reciprocal lattice vectors and cell volume is the responsibility of the programmer using the module if a cell is changed. Subroutines are provided to aid in this.

The order in which the data for the species occur in ionic_positions, num_ions_in_species, ionic_charge, species_mass, species_symbol, species_pot and species_lcao_basis must be the same.


next up previous
Next: Data Up: Data Types Previous: Data Types
Jonathan Yates 2004-04-16