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

First working version of model builder with several output file types and mode_create working

Browse source
This commit is contained in:
Alex 2019-11-27 15:10:28 -05:00
parent 8217e8b51c
commit ff3fc5e20a
6 changed files with 418 additions and 142 deletions
Download patch file Download diff file Expand all files Collapse all files

130
src/elements.f90
View file

@ -13,13 +13,17 @@ module elements
real(kind=dp), allocatable :: r_node(:,:,:,:) !Nodal position array
integer :: ele_num=0 !Number of elements
integer :: node_num=0 !Total number of nodes
!Data structure used to represent atoms
integer, allocatable :: tag_atom(:) !atom id
character(len=100), allocatable:: type_atom(:) !atom type
integer, allocatable :: tag_atom(:), type_atom(:)!atom id
real(kind =dp),allocatable :: r_atom(:,:) !atom position
integer :: atom_num=0 !Number of atoms
!Mapping atom type to provided name
character(len=2), dimension(10) :: type_to_name
integer :: atom_types = 0
!Variables for creating elements based on primitive cells
real(kind=dp) :: cubic_cell(3,8), fcc_cell(3,8), fcc_mat(3,3), fcc_inv(3,3)
integer :: cubic_faces(4,6)
@ -28,12 +32,12 @@ module elements
!We currently have a limit of 10 lattice types for simplicities sake but this can be easily increased.
integer :: max_ng_node, ng_node(10) !Max number of nodes per element and number of nodes per element for each lattice type
integer :: max_esize=0 !Maximum number of atoms per side of element
!These variables contain information on the basis, for simplicities sake we limit
!the user to the definition of 10 lattice types with 10 basis atoms at each lattice point.
!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
character(len=2) :: basis_type(10,10) !Atom type of each basis
integer :: max_basisnum, basisnum(10), basis_type(10,10)!Max basis atom number, number of basis atoms in each lattice type
real(kind=dp) :: basis_pos(3,10,10) !Basis atom positions
!Simulation cell parameters
@ -150,13 +154,14 @@ module elements
size_ele(ele_num) = size
lat_ele(ele_num) = lat
r_node(:,:,:,ele_num) = r(:,:,:)
node_num = node_num + ng_node(lat)
end subroutine add_element
subroutine add_atom(type, r)
!Subroutine which adds an atom to the atom arrays
character(len=2), intent(in) :: type
integer, intent(in) :: type
real(kind=dp), intent(in), dimension(3) :: r
atom_num = atom_num+1
@ -166,6 +171,32 @@ module elements
end subroutine add_atom
subroutine add_atom_type(type, inttype)
!This subroutine adds a new atom type to the module list of atom types
character(len=2), intent(in) :: type
integer, intent(out) :: inttype
integer :: i
logical :: exists
exists = .false.
do i=1, 10
if(type == type_to_name(i)) exists = .true.
inttype = i
end do
if (exists.eqv..false.) then
atom_types = atom_types+1
if(atom_types > 10) then
print *, "Defined atom types are greater than 10 which is currently not supported."
stop 3
end if
type_to_name(atom_types) = type
inttype = atom_types
end if
return
end subroutine add_atom_type
subroutine def_ng_node(n, element_types)
!This subroutine defines the maximum node number among n element types
integer, intent(in) :: n !Number of element types
@ -184,4 +215,93 @@ module elements
if(ng_node(i) > max_ng_node) max_ng_node = ng_node(i)
end do
end subroutine def_ng_node
subroutine set_max_esize
!This subroutine sets the maximum esize
max_esize=maxval(size_ele)
end subroutine
subroutine interpolate_atoms(type, esize, lat_type, r_in, type_interp, r_interp)
!This subroutine returns the interpolated atoms from the elements.
!Arguments
character(len=100), intent(in) :: type !The type of element that it is
integer, intent(in) :: esize !The number of atoms per side
integer, intent(in) :: lat_type !The integer lattice type of the element
real(kind=dp), dimension(3,max_basisnum, max_ng_node), intent(in) :: r_in !Nodal positions
integer, dimension(max_basisnum*max_esize**3), intent(out) :: type_interp !Interpolated atomic positions
real(kind=dp), dimension(3, max_basisnum*max_esize**3), intent(out) :: r_interp !Interpolated atomic positions
!Internal variables
integer :: i, it, is, ir, ibasis, inod, ia, bnum, lat_type_temp
real(kind=dp), allocatable :: a_shape(:)
real(kind=dp) :: t, s, r
!Initialize some variables
r_interp(:,:) = 0.0_dp
type_interp(:) = 0
ia = 0
!Define bnum based on the input lattice type. If lat_type=0 then we are interpolating lattice points which means
!the basis is 0,0,0, and the type doesn't matter
select case(lat_type)
case(0)
bnum=1
lat_type_temp = 1
case default
bnum = basisnum(lat_type)
lat_type_temp = lat_type
end select
select case(trim(adjustl(type)))
case('fcc')
allocate(a_shape(8))
!Now loop over all the possible sites
do it = 1, esize
t = (1.0_dp*(it-1)-(esize-1)/2)/(1.0_dp*(esize-1)/2)
do is =1, esize
s = (1.0_dp*(is-1)-(esize-1)/2)/(1.0_dp*(esize-1)/2)
do ir = 1, esize
r = (1.0_dp*(ir-1) - (esize-1)/2)/(1.0_dp*(esize-1)/2)
call rhombshape(r,s,t,a_shape)
do ibasis = 1, bnum
ia = ia + 1
do inod = 1, 8
type_interp(ia) = basis_type(ibasis,lat_type_temp)
r_interp(:,ia) = r_interp(:,ia) + a_shape(inod) * r_in(:,ibasis,inod)
end do
end do
end do
end do
end do
end select
if (ia /= esize**3) then
print *, "Incorrect interpolation"
stop 3
end if
return
end subroutine interpolate_atoms
subroutine rhombshape(r,s,t, shape_fun)
!Shape function for rhombohedral elements
real(kind=8), intent(in) :: r, s, t
real(kind=8), intent(out) :: shape_fun(8)
shape_fun(1) = (1.0-r)*(1.0-s)*(1.0-t)/8.0
shape_fun(2) = (1.0+r)*(1.0-s)*(1.0-t)/8.0
shape_fun(3) = (1.0+r)*(1.0+s)*(1.0-t)/8.0
shape_fun(4) = (1.0-r)*(1.0+s)*(1.0-t)/8.0
shape_fun(5) = (1.0-r)*(1.0-s)*(1.0+t)/8.0
shape_fun(6) = (1.0+r)*(1.0-s)*(1.0+t)/8.0
shape_fun(7) = (1.0+r)*(1.0+s)*(1.0+t)/8.0
shape_fun(8) = (1.0-r)*(1.0+s)*(1.0+t)/8.0
return
end subroutine rhombshape
end module elements