init_cell Subroutine

  1. mimic_cells.f90
  2. mimic_cells
  3. init_cell

private subroutine init_cell(this, id, num_points, num_points_r, origin, lattice)

Arguments

TypeIntentOptionalAttributesName
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

Contents

Source Code

init_cell

Source Code

subroutine init_cell(this, id, num_points, num_points_r, origin, lattice)

    class(cell_type), intent(inout) :: this
    !> ID of a cell
    integer, intent(in) :: id
    !> number of points in each dimension
    integer, dimension(3), intent(in) :: num_points
    !> Real dimensions of arrays (in CPMD that would be +1 along each dim)
    integer, dimension(3), intent(in) :: num_points_r
    !> Coordinates of a point of origin
    real(dp), dimension(3), intent(in) :: origin
    !> lattice vectors
    real(dp), dimension(3,3), intent(in) :: lattice

    real(dp), dimension(3,3) :: cofactor

    this%id = id
    this%num_points = num_points
    this%num_points_r = num_points_r
    this%origin = origin
    this%lattice = lattice

    cofactor(1,1) = lattice(2,2) * lattice(3,3) - lattice(3,2) * lattice(2,3)
    cofactor(1,2) = lattice(1,3) * lattice(3,2) - lattice(3,3) * lattice(1,2)
    cofactor(1,3) = lattice(1,2) * lattice(2,3) - lattice(2,2) * lattice(1,3)
    cofactor(2,1) = lattice(2,3) * lattice(3,1) - lattice(3,3) * lattice(2,1)
    cofactor(2,2) = lattice(1,1) * lattice(3,3) - lattice(3,1) * lattice(1,3)
    cofactor(2,3) = lattice(1,3) * lattice(2,1) - lattice(2,3) * lattice(1,1)
    cofactor(3,1) = lattice(2,1) * lattice(3,2) - lattice(3,1) * lattice(2,2)
    cofactor(3,2) = lattice(1,2) * lattice(3,1) - lattice(3,2) * lattice(1,1)
    cofactor(3,3) = lattice(1,1) * lattice(2,2) - lattice(2,1) * lattice(1,2)

    this%volume = lattice(1,1) * cofactor(1,1) + &
                & lattice(2,1) * cofactor(1,2) + &
                & lattice(3,1) * cofactor(1,3)

    this%lattice_inverse = cofactor / this%volume

end subroutine init_cell