aselimov/CACmb
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Added verbosity to remesh command

Browse Source
This commit is contained in:
Alex 2020-02-25 10:47:07 -05:00
parent 09c2e63155
commit 5b925122df
1 changed files with 11 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

12
src/opt_group.f90
View File

@ -262,7 +262,7 @@ module opt_group
!This command is used to remesh the group to a desired element size
integer :: i, j, k, ix, iy, iz, inod, ibasis, ie, type_interp(max_basisnum*max_esize**3), add_atom_num, orig_atom_num, &
current_esize, dof, max_lat(3), r_lat(3), ele(3,8), vlat(3), bd_in_lat(6), bd_in_array(3)
current_esize, dof, max_lat(3), r_lat(3), ele(3,8), vlat(3), bd_in_lat(6), bd_in_array(3), old_ele, old_atom
real(kind=dp) :: r_interp(3, max_basisnum*max_esize**3), ori_inv(3,3), r(3), &
r_new_node(3,max_basisnum, max_ng_node), orient(3,3), group_in_lat(3,8)
logical, allocatable :: lat_points(:,:,:)
@ -303,6 +303,7 @@ module opt_group
allocate(lat_points(bd_in_lat(2)-bd_in_lat(1)+10, bd_in_lat(4)-bd_in_lat(3)+10, bd_in_lat(6)-bd_in_lat(5)+10))
lat_points(:,:,:) = .false.
dof = 0
!Now place all group atoms and group interpolated atoms into lat_points
do i = 1, group_atom_num
@ -317,6 +318,7 @@ module opt_group
stop "Multiple atoms share same position in lat point array, this shouldn't happen"
else
lat_points(r_lat(1)-bd_in_lat(1)+5, r_lat(2)-bd_in_lat(3)+5, r_lat(3)-bd_in_lat(5)+5) = .true.
dof = dof + 1
end if
end do
@ -336,14 +338,20 @@ module opt_group
stop "Multiple atoms/interpolated atoms share same position in lat point array, this shouldn't happen"
else
lat_points(r_lat(1)-bd_in_lat(1)+5, r_lat(2)-bd_in_lat(3)+5, r_lat(3)-bd_in_lat(5)+5) = .true.
dof = dof + 1
end if
end do
end do
print *, "Group has ", dof, " degrees of freedom to remesh"
!Delete all elements and atoms to make space for new elements and atoms
call delete_atoms(group_atom_num, atom_index)
call delete_elements(group_ele_num, element_index)
old_atom = atom_num
old_ele = ele_num
!Now run remeshing algorithm, not the most optimized or efficient but gets the job done
ele = (remesh_size-1)*cubic_cell
@ -404,6 +412,8 @@ module opt_group
end do
end do
print *, "Remeshing has created ", ele_num-old_ele, " elements and ", atom_num-old_atom, " atoms."
end subroutine remesh_group
subroutine delete_group