simulation cell type
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | public | :: | id | ||||
| integer, | public, | dimension(3) | :: | num_points | number of points along each direction |
||
| integer, | public, | dimension(3) | :: | num_points_r | real number of points along each direction |
||
| real(kind=dp), | public | :: | volume | volume of the cell |
|||
| real(kind=dp), | public, | dimension(3) | :: | origin | coordinates of the point of origin |
||
| real(kind=dp), | public, | dimension(3,3) | :: | lattice | lattice vectors |
||
| real(kind=dp), | public, | dimension(3,3) | :: | lattice_inverse | inverse lattice vectors |
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(cell_type), | intent(inout) | :: | this | |||
| integer, | intent(in) | :: | id | ID of a cell |
||
| integer, | intent(in), | dimension(3) | :: | num_points | number of points in each dimension |
|
| integer, | intent(in), | dimension(3) | :: | num_points_r | Real dimensions of arrays (in CPMD that would be +1 along each dim) |
|
| real(kind=dp), | intent(in), | dimension(3) | :: | origin | Coordinates of a point of origin |
|
| real(kind=dp), | intent(in), | dimension(3,3) | :: | lattice | lattice vectors |
type :: cell_type
private
integer, public :: id
!> number of points along each direction
integer, dimension(3), public :: num_points
!> real number of points along each direction
integer, dimension(3), public :: num_points_r
!> volume of the cell
real(dp), public :: volume
!> coordinates of the point of origin
real(dp), dimension(3), public :: origin
!> lattice vectors
real(dp), dimension(3,3), public :: lattice
!> inverse lattice vectors
real(dp), dimension(3,3), public :: lattice_inverse
contains
private
procedure, public :: init => init_cell
end type cell_type