diff --git a/src/space_groups_mod.f90 b/src/space_groups_mod.f90 index 7d5e720..c73c8a9 100644 --- a/src/space_groups_mod.f90 +++ b/src/space_groups_mod.f90 @@ -124,7 +124,7 @@ module space_groups_mod ! ! SOURCE !------------------------------------------------------------------- - subroutine space_groups(group_name,g,found_arg) + subroutine space_groups(group_name, g, found_arg) character(len=*), intent(INOUT) :: group_name type(group_type), intent(OUT) :: g ! group @@ -41612,129 +41612,7 @@ subroutine space_groups(group_name,g,found_arg) endif -! else if (dim == 2) then -! -! select case(trim(group_name)) -! -! ! Note: Most 2D space groups not yet implemented -! -! case('P 1') -! -! g%order = 1 -! do i=1, g%order -! g%s(i)%m = 0.0_long -! g%s(i)%v = 0.0_long -! enddo -! -! g%s(1)%m(1,1) = 1.00 -! g%s(1)%m(2,2) = 1.00 -! -! case('P -1') -! -! g%order = 2 -! do i=1, g%order -! g%s(i)%m = 0.0_long -! g%s(i)%v = 0.0_long -! enddo -! -! g%s(1)%m(1,1) = 1.00 -! g%s(1)%m(2,2) = 1.00 -! -! g%s(2)%m(1,1) = -1.00 -! g%s(2)%m(2,2) = -1.00 -! -! case('P 6 m m','17') ! Hexagonal group -! -! g%order = 12 -! do i=1, g%order -! g%s(i)%m = 0.0_long -! g%s(i)%v = 0.0_long -! enddo -! -! g%s(1)%m(1,1) = 1.00 -! g%s(1)%m(2,2) = 1.00 -! -! g%s(2)%m(1,2) = -1.00 -! g%s(2)%m(2,1) = 1.00 -! g%s(2)%m(2,2) = -1.00 -! -! g%s(3)%m(1,1) = -1.00 -! g%s(3)%m(2,2) = -1.00 -! -! g%s(4)%m(1,2) = -1.00 -! g%s(4)%m(2,1) = -1.00 -! -! g%s(5)%m(1,1) = -1.00 -! g%s(5)%m(1,2) = 1.00 -! g%s(5)%m(2,1) = -1.00 -! -! g%s(6)%m(1,2) = 1.00 -! g%s(6)%m(2,1) = -1.00 -! g%s(6)%m(2,2) = 1.00 -! -! g%s(7)%m(1,1) = 1.00 -! g%s(7)%m(2,1) = 1.00 -! g%s(7)%m(2,2) = -1.00 -! -! g%s(8)%m(1,2) = 1.00 -! g%s(8)%m(2,1) = 1.00 -! -! g%s(9)%m(1,1) = 1.00 -! g%s(9)%m(1,2) = -1.00 -! g%s(9)%m(2,1) = 1.00 -! -! g%s(10)%m(1,1) = -1.00 -! g%s(10)%m(1,2) = 1.00 -! g%s(10)%m(2,2) = 1.00 -! -! g%s(11)%m(1,1) = -1.00 -! g%s(11)%m(2,1) = -1.00 -! g%s(11)%m(2,2) = 1.00 -! -! g%s(12)%m(1,1) = 1.00 -! g%s(12)%m(1,2) = -1.00 -! g%s(12)%m(2,2) = -1.00 -! -! -! case('P 4 m m') ! square -! -! g%order = 8 -! do i=1, g%order -! g%s(i)%m = 0.0_long -! g%s(i)%v = 0.0_long -! enddo -! -! g%s(1)%m(1,1) = 1.00 -! g%s(1)%m(2,2) = 1.00 -! -! g%s(2)%m(1,1) = -1.00 -! g%s(2)%m(2,2) = -1.00 -! -! g%s(3)%m(1,2) = 1.00 -! g%s(3)%m(2,1) = -1.00 -! -! g%s(4)%m(1,2) = -1.00 -! g%s(4)%m(2,1) = 1.00 -! -! g%s(5)%m(1,1) = -1.00 -! g%s(5)%m(2,2) = 1.00 -! -! g%s(6)%m(1,1) = 1.00 -! g%s(6)%m(2,2) = -1.00 -! -! g%s(7)%m(1,2) = 1.00 -! g%s(7)%m(2,1) = 1.00 -! -! g%s(8)%m(1,2) = -1.00 -! g%s(8)%m(2,1) = -1.00 -! -! case default -! -! found = .false. -! -! end select - - else + else ! (if dim != 1, 2 or 3) write(6,*) "Invalid value of dim in space_groups: dim=", dim stop @@ -41766,5 +41644,4 @@ subroutine space_groups(group_name,g,found_arg) end subroutine space_groups !=================================================================== - end module space_groups_mod