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Working changes for reading .cac files

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This commit is contained in:
Alex Selimov 2020-04-22 12:52:37 -04:00
parent e6d7741060
commit b3e05da6a4
5 changed files with 83 additions and 16 deletions
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38
src/elements.f90
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@ -35,13 +35,13 @@ module elements
integer :: lattice_types = 0
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
real(kind=dp) :: lapa(10)
!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
integer :: basis_type(10,10)
real(kind=dp) :: lapa(10)
!Additional module level variables we need
logical :: wrap_flag
@ -632,4 +632,38 @@ module elements
end select
end subroutine
end module elements
subroutine lattice_map(in_bnum, in_btypes, in_ngnodes, in_lapa, lat_type)
!This subroutine maps an input lattice type to either a new lattice type or an existing one depending on basis_type and
!number of nodes at the atoms
integer, intent(in) :: in_ngnodes, in_bnum, in_btypes(10) !Input variables
real(kind=dp), intent(in) :: in_lapa
integer, intent(out) :: lat_type
integer j, ibasis
lat_type = 0
lat_loop:do j = 1, lattice_types
!Check all the lattice level variables
if ((basisnum(j) == in_bnum).and.(ng_node(j) == in_ngnodes).and.(is_equal(lapa(j),in_lapa))) then
!Now check lattice level variables
do ibasis = 1, basisnum(j)
if(basis_type(ibasis,j) /= in_btypes(ibasis)) cycle old_loop
end do
lat_type = j
exit lat_loop
end if
end do lat_loop
!If it doesn't match an existing lattice type we add it
if( lat_type == 0) then
lattice_types = lattice_types + 1
basisnum(lattice_types) = in_bnum
basis_types(:,lattice_types) = in_btypes
ng_node(lattice_types) = in_ngnodes
lapa(lattice_types) = in_lapa
end if
end subroutine lattice_map
end module elements