Removed extra variables from mode_create.f90, added a new module to contain simulation box information and changed code accordingly, new grow subroutine in elements.
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Alex Selimov
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fa1cb6ce58
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03f69c6df7
48
src/box.f90
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48
src/box.f90
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@ -0,0 +1,48 @@
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module box
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!This module contains information on the properties of the current box.
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use parameters
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implicit none
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real(kind=dp) :: box_bd(6) !Global box boundaries
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!The subbox variables contain values for each subbox, being the boxes read in through some
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!command. Currently only mode_merge will require sub_boxes, for mode_create it will always
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!allocate to only 1 sub_box
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integer :: sub_box_num = 0
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real(kind=dp), allocatable :: sub_box_ori(:,:,:)
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real(kind=dp), allocatable :: sub_box_bd(:,:)
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public
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contains
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subroutine box_init
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!Initialize some box functions
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box_bd(:) = 0.0_dp
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end subroutine box_init
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subroutine alloc_sub_box(n)
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!Allocate the sub_box variables
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integer, intent(in) :: n
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sub_box_num = n
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allocate(sub_box_ori(3,3,n), sub_box_bd(6,n))
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end subroutine alloc_sub_box
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subroutine grow_box(temp_box_bd)
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!This function takes in a temporary box boundary and adjusts the overall box boundaries
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!to include it
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real(kind=dp), dimension(6), intent(in) :: temp_box_bd
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integer :: i
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do i = 1, 3
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if(temp_box_bd(2*i-1) < box_bd(2*i-1)) box_bd(2*i-1) = temp_box_bd(2*i-1)
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if(temp_box_bd(2*i) > box_bd(2*i)) box_bd(2*i) = temp_box_bd(2*i)
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end do
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return
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end subroutine grow_box
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end module box
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@ -7,7 +7,6 @@ module elements
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implicit none
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!Data structures used to represent the CAC elements. Each index represents an element
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integer,allocatable :: tag_ele(:) !Element tag (used to keep track of id's
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character(len=100), allocatable :: type_ele(:) !Element type
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integer, allocatable :: size_ele(:), lat_ele(:) !Element siz
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real(kind=dp), allocatable :: r_node(:,:,:,:) !Nodal position array
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@ -16,7 +15,7 @@ module elements
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integer :: node_num=0 !Total number of nodes
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!Data structure used to represent atoms
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integer, allocatable :: tag_atom(:), type_atom(:)!atom id
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integer, allocatable :: type_atom(:)!atom type
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real(kind =dp),allocatable :: r_atom(:,:) !atom position
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integer :: atom_num=0 !Number of atoms
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@ -119,7 +118,7 @@ module elements
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!Allocate element arrays
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if(n > 0) then
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allocate(tag_ele(n), type_ele(n), size_ele(n), lat_ele(n), r_node(3,max_basisnum, max_ng_node,n), &
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allocate(type_ele(n), size_ele(n), lat_ele(n), r_node(3,max_basisnum, max_ng_node,n), &
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stat=allostat)
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if(allostat > 0) then
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print *, "Error allocating element arrays in elements.f90 because of: ", allostat
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@ -129,7 +128,7 @@ module elements
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if(m > 0) then
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!Allocate atom arrays
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allocate(tag_atom(m), type_atom(m), r_atom(3,m), stat=allostat)
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allocate(type_atom(m), r_atom(3,m), stat=allostat)
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if(allostat > 0) then
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print *, "Error allocating atom arrays in elements.f90 because of: ", allostat
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stop
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@ -137,6 +136,58 @@ module elements
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end if
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end subroutine
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subroutine grow_ele_arrays(n, m)
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integer, intent(in) :: n, m
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integer :: ele_size, atom_size, buffer_size
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integer, allocatable :: temp_int(:)
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real(kind=dp), allocatable :: temp_ele_real(:,:,:,:), temp_real(:,:)
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character(len=100), allocatable :: char_temp(:)
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!The default size we grow the
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buffer_size = 1024
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!Figure out the size of the atom and element arrays
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ele_size = size(size_ele)
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atom_size = size(type_atom)
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!Check if we need to grow the ele_size, if so grow all the variables
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if ( n > size(size_ele)) then
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allocate(temp_int(n+buffer_size))
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temp_int(1:ele_size) = lat_ele
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temp_int(ele_size+1:) = 0
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call move_alloc(temp_int(1:ele_size), lat_ele)
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allocate(temp_int(n+buffer_size))
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temp_int(1:ele_size) = size_ele
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temp_int(ele_size+1:) = 0
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call move_alloc(temp_int(1:ele_size), size_ele)
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allocate(char_temp(n+buffer_size))
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char_temp(1:ele_size) = type_ele
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call move_alloc(char_temp, type_ele)
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allocate(temp_ele_real(3, max_basisnum, max_ng_node, n+buffer_size))
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temp_ele_real(:,:,:,1:ele_size) = r_node
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temp_ele_real(:,:,:,ele_size+1:) = 0.0_dp
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call move_alloc(temp_ele_real, r_node)
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end if
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!Now grow atom arrays if needed
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if (m > atom_size) then
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allocate(temp_int(m+buffer_size))
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temp_int(1:atom_size) = type_atom
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temp_int(atom_size+1:) = 0
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call move_alloc(temp_int, type_atom)
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allocate(temp_real(3,m+buffer_size))
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temp_real(:,1:atom_size) = r_atom
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temp_real(:, atom_size+1:) = 0.0_dp
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call move_alloc(temp_real, r_atom)
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end if
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end subroutine
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subroutine add_element(type, size, lat, r)
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!Subroutine which adds an element to the element arrays
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integer, intent(in) :: size, lat
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@ -144,7 +195,6 @@ module elements
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real(kind=dp), intent(in) :: r(3, max_basisnum, max_ng_node)
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ele_num = ele_num + 1
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tag_ele(ele_num) = ele_num
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type_ele(ele_num) = type
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size_ele(ele_num) = size
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lat_ele(ele_num) = lat
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@ -160,7 +210,6 @@ module elements
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real(kind=dp), intent(in), dimension(3) :: r
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atom_num = atom_num+1
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tag_atom(atom_num) = atom_num
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type_atom(atom_num) = type
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r_atom(:,atom_num) = r(:)
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@ -20,8 +20,10 @@ program main
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integer :: arg_num
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character(len=100) :: mode
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!Call initialization functions
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call lattice_init
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call box_init
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! Command line parsing
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arg_num = command_argument_count()
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@ -135,6 +135,10 @@ module mode_create
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end if
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end if
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!The last thing we do is setup the sub_box_boundaries
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call alloc_sub_box(1)
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sub_box_ori(:,:,1) = orient
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sub_box_bd(:,1) = box_bd
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end subroutine create
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!This subroutine parses the command and pulls out information needed for mode_create
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subroutine parse_command()
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@ -280,9 +284,9 @@ module mode_create
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integer, dimension(3,8), intent(in) :: box_in_lat !The box vertices transformed to lattice space
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real(kind=dp), dimension(3,3), intent(in) :: transform_matrix !The transformation matrix from lattice_space to real space
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!Internal variables
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integer :: i, inod, bd_in_lat(6), bd_in_array(6), ix, iy, iz, numlatpoints, templatpoints, ele(3,8), rzero(3), ilat, &
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type_interp(basisnum(1)*esize**3), vlat(3), temp_lat(3,8), m, n, o
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real(kind=dp) :: v(3), temp_nodes(3,1,8), ele_atoms(3,esize**3), r_interp(3,basisnum(1)*esize**3)
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integer :: i, inod, bd_in_lat(6), bd_in_array(6), ix, iy, iz, numlatpoints, ele(3,8), rzero(3), &
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vlat(3), temp_lat(3,8), m, n, o
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real(kind=dp) :: v(3), temp_nodes(3,1,8)
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real(kind=dp), allocatable :: resize_lat_array(:,:)
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logical, allocatable :: lat_points(:,:,:)
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logical :: node_in_bd(8)
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