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Added tags to the element and atom arrays

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Alex Selimov 2020-06-29 18:51:01 -04:00
parent de15d0f8ae
commit a47c384a3f
5 changed files with 54 additions and 26 deletions
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44
src/elements.f90
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@ -11,7 +11,7 @@ module elements
!Data structures used to represent the CAC elements. Each index represents an element
character(len=100), allocatable :: type_ele(:) !Element type
integer, allocatable :: size_ele(:), lat_ele(:), sbox_ele(:) !Element size
integer, allocatable :: size_ele(:), lat_ele(:), sbox_ele(:), tag_ele(:) !Element size
real(kind=dp), allocatable :: r_node(:,:,:,:) !Nodal position array
integer, save :: ele_num !Number of elements
@ -19,7 +19,7 @@ module elements
!Data structure used to represent atoms
integer, allocatable :: type_atom(:)!atom type
integer, allocatable :: sbox_atom(:)
integer, allocatable :: sbox_atom(:), tag_atom(:)
real(kind =dp),allocatable :: r_atom(:,:) !atom position
integer :: atom_num=0 !Number of atoms
@ -146,7 +146,7 @@ module elements
!Allocate element arrays
if(n > 0) then
allocate(type_ele(n), size_ele(n), lat_ele(n), sbox_ele(n), r_node(3,max_basisnum, max_ng_node,n), &
allocate(type_ele(n), tag_ele(n), size_ele(n), lat_ele(n), sbox_ele(n), r_node(3,max_basisnum, max_ng_node,n), &
stat=allostat)
if(allostat > 0) then
print *, "Error allocating element arrays in elements.f90 because of: ", allostat
@ -156,7 +156,7 @@ module elements
if(m > 0) then
!Allocate atom arrays
allocate(type_atom(m), sbox_atom(m), r_atom(3,m), stat=allostat)
allocate(type_atom(m), sbox_atom(m), tag_atom(m), r_atom(3,m), stat=allostat)
if(allostat > 0) then
print *, "Error allocating atom arrays in elements.f90 because of: ", allostat
stop
@ -187,6 +187,11 @@ module elements
temp_int(ele_size+1:) = 0
call move_alloc(temp_int, lat_ele)
allocate(temp_int(n+ele_num+buffer_size))
temp_int(1:ele_size) = tag_ele
temp_int(ele_size+1:) = 0
call move_alloc(temp_int, tag_ele)
allocate(temp_int(n+ele_num+buffer_size))
temp_int(1:ele_size) = size_ele
temp_int(ele_size+1:) = 0
@ -214,6 +219,11 @@ module elements
temp_int(atom_size+1:) = 0
call move_alloc(temp_int, type_atom)
allocate(temp_int(m+atom_num+buffer_size))
temp_int(1:atom_size) = tag_atom
temp_int(atom_size+1:) = 0
call move_alloc(temp_int, tag_atom)
allocate(temp_int(m+atom_num+buffer_size))
temp_int(1:atom_size) = sbox_atom
temp_int(atom_size+1:) = 0
@ -226,15 +236,25 @@ module elements
end if
end subroutine
subroutine add_element(type, size, lat, sbox, r)
subroutine add_element(tag, type, size, lat, sbox, r)
!Subroutine which adds an element to the element arrays
integer, intent(in) :: size, lat, sbox
integer, intent(in) :: size, lat, sbox, tag
character(len=100), intent(in) :: type
real(kind=dp), intent(in) :: r(3, max_basisnum, max_ng_node)
integer :: newtag
ele_num = ele_num + 1
if (tag==0) then
newtag = ele_num !If we don't assign a tag then pass the tag as the ele_num
else
newtag = tag
end if
!Check to see if we need to grow the arrays
call grow_ele_arrays(1,0)
tag_ele(ele_num) = newtag
type_ele(ele_num) = type
size_ele(ele_num) = size
lat_ele(ele_num) = lat
@ -245,14 +265,22 @@ module elements
end subroutine add_element
subroutine add_atom(type, sbox, r)
subroutine add_atom(tag, type, sbox, r)
!Subroutine which adds an atom to the atom arrays
integer, intent(in) :: type, sbox
integer, intent(in) :: type, sbox, tag
real(kind=dp), intent(in), dimension(3) :: r
integer :: newtag
atom_num = atom_num+1
if(tag==0) then
newtag = atom_num !If we don't assign a tag then pass the tag as the atom_num
else
newtag = tag
end if
!Check to see if we need to grow the arrays
call grow_ele_arrays(0,1)
tag_atom(atom_num) = tag
type_atom(atom_num) = type
r_atom(:,atom_num) = r(:)
sbox_atom(atom_num) = sbox