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

Changes to how the adjustment to nodal positions is performed for lammpscac output

Browse source
This commit is contained in:
Alex Selimov 2020-01-15 09:39:30 -05:00
parent 55fbe679e5
commit 849da1d24a
4 changed files with 69 additions and 54 deletions
Download patch file Download diff file Expand all files Collapse all files

19
src/elements.f90
View file

@ -9,7 +9,7 @@ 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(:) !Element siz
integer, allocatable :: size_ele(:), lat_ele(:), sbox_ele(:) !Element size
real(kind=dp), allocatable :: r_node(:,:,:,:) !Nodal position array
integer, save :: ele_num !Number of elements
@ -39,6 +39,7 @@ module elements
!This can be easily increased with no change to efficiency
integer :: max_basisnum, basisnum(10) !Max basis atom number, number of basis atoms in each lattice type
integer :: basis_type(10,10)
real(kind=dp) :: lapa(10)
public
contains
@ -140,7 +141,7 @@ module elements
!Allocate element arrays
if(n > 0) then
allocate(type_ele(n), size_ele(n), lat_ele(n), r_node(3,max_basisnum, max_ng_node,n), &
allocate(type_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
@ -179,12 +180,17 @@ module elements
allocate(temp_int(n+ele_num+buffer_size))
temp_int(1:ele_size) = lat_ele
temp_int(ele_size+1:) = 0
call move_alloc(temp_int(1:ele_size), lat_ele)
call move_alloc(temp_int, lat_ele)
allocate(temp_int(n+ele_num+buffer_size))
temp_int(1:ele_size) = size_ele
temp_int(ele_size+1:) = 0
call move_alloc(temp_int(1:ele_size), size_ele)
call move_alloc(temp_int, size_ele)
allocate(temp_int(n+ele_num+buffer_size))
temp_int(1:ele_size) = lat_ele
temp_int(ele_size+1:) = 0
call move_alloc(temp_int, sbox_ele)
allocate(char_temp(n+ele_num+buffer_size))
char_temp(1:ele_size) = type_ele
@ -210,9 +216,9 @@ module elements
end if
end subroutine
subroutine add_element(type, size, lat, r)
subroutine add_element(type, size, lat, sbox, r)
!Subroutine which adds an element to the element arrays
integer, intent(in) :: size, lat
integer, intent(in) :: size, lat, sbox
character(len=100), intent(in) :: type
real(kind=dp), intent(in) :: r(3, max_basisnum, max_ng_node)
@ -220,6 +226,7 @@ module elements
type_ele(ele_num) = type
size_ele(ele_num) = size
lat_ele(ele_num) = lat
sbox_ele(ele_num) = sbox
r_node(:,:,:,ele_num) = r(:,:,:)
node_num = node_num + ng_node(lat)