aselimov/cacmb
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

Added print messages to let user know whats going on

Browse source
This commit is contained in:
Alex Selimov 2020-01-28 10:42:30 -05:00
parent e91bcd5d1e
commit 9ebdfff0a1
6 changed files with 62 additions and 15 deletions
Download patch file Download diff file Expand all files Collapse all files

14
src/opt_group.f90
View file

@ -22,6 +22,8 @@ module opt_group
!Main calling function for the group option
integer, intent(inout) :: arg_pos
print *, '-----------------------Option Group-------------------------'
group_ele_num = 0
group_atom_num = 0
remesh_size=0
@ -117,6 +119,9 @@ module opt_group
select case(trim(adjustl(shape)))
case('block')
print *, "Group has block shape with boundaries: ", block_bd
!Allocate variables to arbitrary size
allocate(element_index(1024), atom_index(1024))
!Check the type to see whether we need to find the elements within the group
@ -162,6 +167,8 @@ module opt_group
end do
end select
end select
print *, 'Group contains ', group_ele_num, " elements and ", group_atom_num, " atoms."
end subroutine get_group
subroutine displace_group
@ -169,6 +176,8 @@ module opt_group
integer :: i, inod, ibasis
print *, "Elements/atoms in group displaced by ", disp_vec
!Displace atoms
do i = 1, group_atom_num
r_atom(:,atom_index(i)) = r_atom(:,atom_index(i)) + disp_vec
@ -207,7 +216,7 @@ module opt_group
subroutine remesh_group
!This command is used to remesh the group to a desired element size
integer :: i, j, ie, type_interp(max_basisnum*max_esize**3), add_atom_num
integer :: i, j, ie, type_interp(max_basisnum*max_esize**3), add_atom_num, orig_atom_num
real(kind=dp) :: r_interp(3, max_basisnum*max_esize**3)
!Refining to atoms and remeshing to elements are different processes so check which code we need to run
@ -216,6 +225,7 @@ module opt_group
!Refining to atoms
case(2)
if(group_ele_num > 0) then
orig_atom_num = atom_num
!Estimate number of atoms we are adding, this doesn't have to be exact
add_atom_num = group_ele_num*basisnum(lat_ele(element_index(1)))*size_ele(element_index(1))**3
call grow_ele_arrays(0,add_atom_num)
@ -236,6 +246,8 @@ module opt_group
!Once all atoms are added we delete all of the elements
call delete_elements(group_ele_num, element_index)
print *, group_ele_num, " elements of group are refined to ", atom_num -orig_atom_num, " atoms."
end if
!Remeshing to elements, currently not available
case default