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More compatability fixes for new version of CAC

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This commit is contained in:
Alex Selimov 2021-03-06 01:49:29 -05:00
parent 2e7571cfa5
commit 85135e7c95
2 changed files with 26 additions and 18 deletions
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2
src/elements.f90
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@ -325,7 +325,7 @@ module elements
end if end if
!Check to see if we need to grow the arrays !Check to see if we need to grow the arrays
call grow_ele_arrays(0,1) call grow_ele_arrays(0,1)
tag_atom(atom_num) = tag tag_atom(atom_num) = newtag
type_atom(atom_num) = type type_atom(atom_num) = type
r_atom(:,atom_num) = r(:) r_atom(:,atom_num) = r(:)
sbox_atom(atom_num) = sbox sbox_atom(atom_num) = sbox

42
src/io.f90
View File

@ -204,7 +204,7 @@ module io
write(11, '(a)') 'Atoms' write(11, '(a)') 'Atoms'
write(11, '(a)') ' ' write(11, '(a)') ' '
do i = 1, atom_num do i = 1, atom_num
write(11, '(2i16, 3f23.15)') i, type_atom(i), r_atom(:,i) write(11, '(2i16, 3f23.15)') tag_atom(i), type_atom(i), r_atom(:,i)
end do end do
!Write refined element atomic positions !Write refined element atomic positions
@ -833,14 +833,16 @@ module io
real(kind = dp), dimension(6), intent(out) :: temp_box_bd real(kind = dp), dimension(6), intent(out) :: temp_box_bd
integer :: i, inod, ibasis, j, k, l, in_eles, in_atoms, ele_types, in_lat_num, in_atom_types, & integer :: i, inod, ibasis, j, k, l, in_eles, in_atoms, ele_types, in_lat_num, in_atom_types, &
atom_type_map(100), etype_map(100), etype, lat_type, new_lattice_map(100), & atom_type_map(100), etype_map(100), lat_type, new_lattice_map(100), &
atom_type, stat atom_type, stat, bnum, nnum, esize, btypes(10), tmp, ip, jp
real(kind=dp) :: newdisplace(3), r_in(3,1,8), r_in_atom(3), atomic_masses(10) real(kind=dp) :: newdisplace(3), r_in(3,10,8), r_in_atom(3), atomic_masses(10)
character(len=100) :: textholder, in_lattype_map(10) character(len=100) :: textholder, etype
character(len=2) :: atomic_element character(len=2) :: atomic_element
!First open the file !First open the file
open(unit=11, file=trim(adjustl(file)), action='read',position='rewind') open(unit=11, file=trim(adjustl(file)), action='read',position='rewind')
etype = 'fcc'
!Read the timestep information !Read the timestep information
read(11,*) textholder read(11,*) textholder
read(11,*) timestep, total_time read(11,*) timestep, total_time
@ -866,7 +868,7 @@ module io
read(textholder, *) (atomic_masses(i), i=1, j) read(textholder, *) (atomic_masses(i), i=1, j)
!Read define atom_types by mass !Read define atom_types by mass
do i = 1, in_atom_types do i = 1, j
call atommassspecies(atomic_masses(i), atomic_element) call atommassspecies(atomic_masses(i), atomic_element)
call add_atom_type(atomic_element, atom_type_map(i)) call add_atom_type(atomic_element, atom_type_map(i))
end do end do
@ -876,6 +878,7 @@ module io
read(11,*) box_bc read(11,*) box_bc
!Read box boundaries and displace them if necessary !Read box boundaries and displace them if necessary
read(11,*) textholder
read(11,*) temp_box_bd(:) read(11,*) temp_box_bd(:)
do i = 1, 3 do i = 1, 3
if (abs(displace(i)) > lim_zero) then if (abs(displace(i)) > lim_zero) then
@ -902,34 +905,39 @@ module io
sub_box_bd(:, sub_box_num+1) = temp_box_bd sub_box_bd(:, sub_box_num+1) = temp_box_bd
!Read in more useless info !Read in more useless info
do i = 1, 9 do i = 1, 4
read(11,*) textholder read(11,*) textholder
end do end do
!Now start reading the elements !Now start reading the elements
if(in_eles > 0) then if(in_eles > 0) then
ip = 0
r_in(:,:,:) = 0
read(11,*) textholder
read(11,*) textholder read(11,*) textholder
read(11,*) textholder read(11,*) textholder
do i = 1, in_eles do i = 1, in_eles
read(11,*) j, etype, k, lat_type read(11,*) j, bnum, tmp, esize
do inod = 1, 8 do inod = 1, 8
read(11, *) k, l, r_in(:,1,inod) do ibasis = 1, bnum
r_in(:,1,inod) = r_in(:,1,inod) + newdisplace read(11, *) k, l, btypes(l), r_in(:,l,k-ip)
r_in(:,l,k-ip) = r_in(:,l,k-ip) + newdisplace
end do
end do end do
call add_element(j, in_lattype_map(lat_type), etype_map(etype), new_lattice_map(lat_type), sub_box_num + 1, r_in) ip = ip + 8
call lattice_map(bnum, btypes, 8, 1.0_dp, lat_type)
call add_element(j, etype, esize+1, lat_type, sub_box_num + 1, r_in(:,1:max_basisnum, 1:max_ng_node))
end do end do
end if end if
if(in_atoms > 0) then if(in_atoms > 0) then
if (in_eles > 0) then !Read useless data
!Read useless data read(11,*) textholder
read(11,*) textholder read(11,*) textholder
read(11,*) textholder
end if
do i = 1, in_atoms do i = 1, in_atoms
read(11,*, iostat=stat) j, k, atom_type, r_in_atom(:) read(11,*, iostat=stat) j, atom_type, r_in_atom(:)
if(stat > 0) then if(stat > 0) then
print *, j print *, j
stop stop