From 98d00ea4312ae761a7ed1410a39bdeeac33d5e88 Mon Sep 17 00:00:00 2001 From: Alex Selimov Date: Mon, 10 Feb 2020 15:44:01 -0500 Subject: [PATCH] Fix problems with mode_create.f90 --- src/mode_create.f90 | 16 ++++------------ 1 file changed, 4 insertions(+), 12 deletions(-) diff --git a/src/mode_create.f90 b/src/mode_create.f90 index 84b0218..934895a 100644 --- a/src/mode_create.f90 +++ b/src/mode_create.f90 @@ -27,7 +27,6 @@ module mode_create integer, intent(out) :: arg_pos integer :: i, ibasis, inod - ! real(kind = dp) :: lattice_vec(3), lattice_space( real(kind=dp), allocatable :: r_node_temp(:,:,:) print *, '-----------------------Mode Create---------------------------' @@ -69,10 +68,8 @@ module mode_create !Find the new maxlen maxbd = maxval(matmul(orient,matmul(fcc_mat,box_lat_vert)),2) do i = 1, 3 - ! box_bd(2*i) = maxval(box_vert(i,:)) - 0.25_dp*lattice_space(i) - ! box_bd(2*i-1) = origin(i)-0.25_dp*lattice_space(i) - box_bd(2*i) = maxval(box_vert(i,:)) - box_bd(2*i-1) = origin(i) + box_bd(2*i) = maxval(box_vert(i,:)) - 0.25_dp*lattice_space(i) + box_bd(2*i-1) = origin(i)-0.25_dp*lattice_space(i) end do @@ -127,6 +124,8 @@ module mode_create "element type" stop 3 end select + !Now that it is built multiply by the lattice parameter + box_bd = box_bd*lattice_parameter print *, "Using mode create, ", lat_ele_num, " elements are created and ", lat_atom_num*basisnum(1), & " atoms are created." @@ -154,13 +153,6 @@ module mode_create end if end if - !Now redefine box to ensure periodicity - call def_new_box - - do i = 1, 3 - - end do - !The last thing we do is setup the sub_box_boundaries call alloc_sub_box(1) sub_box_num = 1