mirror of
https://github.com/LCPQ/quantum_package
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78 lines
2.4 KiB
Fortran
78 lines
2.4 KiB
Fortran
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subroutine sym_apply_inversion(point_in, point_out)
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implicit none
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double precision, intent(in) :: point_in(3)
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double precision, intent(out) :: point_out(3)
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point_out(:) = -point_in(:)
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end
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subroutine sym_apply_reflexion(iaxis,point_in,point_out)
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implicit none
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integer, intent(in) :: iaxis
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double precision, intent(in) :: point_in(3)
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double precision, intent(out) :: point_out(3)
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point_out(:) = point_in(:)
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point_out(iaxis) = -point_in(iaxis)
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end
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subroutine sym_apply_diagonal_reflexion(iaxis,point_in,point_out)
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implicit none
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integer, intent(in) :: iaxis
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double precision, intent(in) :: point_in(3)
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double precision, intent(out) :: point_out(3)
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if (iaxis == 1) then
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point_out(1) = point_in(1)
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point_out(2) = point_in(3)
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point_out(3) = point_in(2)
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else if (iaxis == 2) then
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point_out(1) = point_in(3)
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point_out(2) = point_in(2)
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point_out(3) = point_in(1)
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else if (iaxis == 3) then
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point_out(1) = point_in(2)
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point_out(2) = point_in(1)
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point_out(3) = point_in(3)
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endif
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end
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subroutine sym_apply_rotation(angle,iaxis,point_in,point_out)
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implicit none
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double precision, intent(in) :: angle
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integer, intent(in) :: iaxis
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double precision, intent(in) :: point_in(3)
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double precision, intent(out) :: point_out(3)
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double precision :: theta, sin_t, cos_t
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double precision, parameter :: pi = dacos(-1.d0)
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theta = 2.d0*pi/angle
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sin_t = dsin(theta)
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cos_t = dcos(theta)
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if (iaxis==1) then
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point_out(1) = point_in(1)
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point_out(2) = point_in(2)*cos_t - point_in(3)*sin_t
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point_out(3) = point_in(2)*sin_t + point_in(3)*cos_t
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else if (iaxis==2) then
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point_out(1) = point_in(1)*cos_t - point_in(3)*sin_t
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point_out(2) = point_in(2)
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point_out(3) = point_in(1)*sin_t + point_in(3)*cos_t
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endif
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if (iaxis==3) then
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point_out(1) = point_in(1)*cos_t - point_in(2)*sin_t
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point_out(2) = point_in(1)*sin_t + point_in(2)*cos_t
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point_out(3) = point_in(3)
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endif
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end
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subroutine sym_apply_improper_rotation(angle,iaxis,point_in,point_out)
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implicit none
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double precision, intent(in) :: angle
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integer, intent(in) :: iaxis
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double precision, intent(in) :: point_in(3)
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double precision, intent(out) :: point_out(3)
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double precision :: point_tmp(3)
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call sym_apply_rotation(angle,iaxis,point_in,point_tmp)
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call sym_apply_reflexion(iaxis,point_tmp,point_out)
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end
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