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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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47
src/io.f90
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@ -8,9 +8,9 @@ module io
implicit none
integer :: outfilenum = 0, infilenum = 0
character(len=100) :: outfiles(100), infiles(100)
character(len=100) :: outfiles(100), infiles(100), in_lattice_type=''
logical :: force_overwrite
real(kind=dp) :: in_lapa=0.0
public
contains
@ -958,12 +958,15 @@ module io
character(len=100) :: textholder, element_type, esize
character(len=2) :: atom_species
integer :: i, j, ele_in, type_in, type_map(10), in_basis, node_types(10,8), inod, ibasis, in_basis_types(10)
real(kind=dp) :: mass, r_in(3,10,8)
integer :: i, j, ele_in, type_in, type_map(10), in_basis, node_types(10,8), inod, ibasis, in_basis_types(10)
real(kind=dp) :: mass, r_in(3,10,8), lat_vec(3), in_ori(3,3)
!First open the file
!First check to make sure that we have set the needed variables
if(is_equal(in_lapa,0.0_dp).or.(in_lattice_type=='')) then
print *, "Please use set_cac to set needed parameters to read in .cac file"
stop 3
end if
!Open the file
open(unit=11, file=trim(adjustl(file)), action='read',position='rewind')
!Read header information
@ -978,8 +981,7 @@ module io
read(11,*) textholder
read(11,*) box_bd(1:2), texholder
read(11,*) box_bd(3:4), texholder
read(11,*) box_bd(5:6), texholder
read(11,*) box_bd(5:6), texholder
!Read useless information
read(11,*) textholder
read(11,*) textholder
@ -1005,10 +1007,35 @@ module io
do j = 1, 8*in_basis
read(11, *) inod, ibasis, in_basis_types(ibasis), r_in(:,ibasis,inod)
end do
!Now calculate the orientation matrix based on the lattice type.
lat_vec = r_in(:,1,2) - r_in(:,1,1)
lat_vec = lat_vec / norm2(lat_vec)
!Now figure out if is an existing lattice_type
call lattice_map(in_basis, in_basis_types, 8, in_lapa, lat_type)
!
end select
end do
end subroutine read_cac
subroutine set_cac(apos)
!This code parses input values
integer, intent(in) :: apos
integer :: arglen, arg_pos
arg_pos = apos + 1
call get_command_argument(arg_pos, in_lapa, arglen)
if (arglen==0) then
print *, "Missing lattice parameter for set_input_lat"
end if
arg_pos = arg_pos + 1
call get_command_argument(arg_pos, in_lattice_type, arglen)
if (arglen==0) then
print *, "Missing lattice type for set_input_lat"
end if
end subroutine set_input_lat(arg_pos)
end module io