From b97986bf04291c24630098cb632b3196e4731ca6 Mon Sep 17 00:00:00 2001 From: Alex Selimov Date: Mon, 10 Feb 2020 11:38:47 -0500 Subject: [PATCH] change box definition --- src/mode_create.f90 | 16 ++++++++++++---- 1 file changed, 12 insertions(+), 4 deletions(-) diff --git a/src/mode_create.f90 b/src/mode_create.f90 index 934895a..84b0218 100644 --- a/src/mode_create.f90 +++ b/src/mode_create.f90 @@ -27,6 +27,7 @@ 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---------------------------' @@ -68,8 +69,10 @@ 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,:)) - 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) end do @@ -124,8 +127,6 @@ 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." @@ -153,6 +154,13 @@ 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