module cellproperties
!-------------------------------------------------------------------------------
!> Summary: Reads the 'kkrflex_hoststructure' file
!> Author:
!> Category: KKRimp, input-output
!>
!-------------------------------------------------------------------------------
contains
!-------------------------------------------------------------------------------
!> Summary: Reads the 'kkrflex_hoststructure' file
!> Author:
!> Category: KKRimp, input-output
!>
!-------------------------------------------------------------------------------
subroutine cellproperties_readhoststrucuture
use mod_version_info
implicit none
integer :: nbasis
double precision,allocatable :: rbasis(:,:)
double precision :: bravais(3,3)
integer :: ios,iline,iatom,idim1
character(len=200) :: string1
open(unit=2382289,file='kkrflex_hoststructure', status='old', iostat=ios)
call version_check_header(2382289)
if (ios/=0) stop '[Error] could not open file kkrflex_hoststructure'
ios=0
do while (ios/=-1)
iline=iline+1
read(unit=2382289,fmt='(A)', iostat=ios) string1
if (ios==-1) cycle
if (string1(1:1) == "!" .or. string1(1:1) == "#") cycle
if (len(trim(string1)) == 0) cycle
if (trim(string1)=='[basis]') then
string1 = this_readline(2382289,ios)
if (ios/=0) stop '[readhoststrucuture] Error'
read(string1,*) nbasis
allocate(rbasis(3,nbasis))
do iatom = 1 , nbasis
string1 = this_readline(2382289,ios)
if (ios/=0) stop '[readhoststrucuture] Error'
read(string1,*) (rbasis(idim1,iatom),idim1=1,3)
end do !nbasis
elseif (trim(string1)=='[bravias]') then
do iatom=1,3
string1 = this_readline(2382289,ios)
read(string1,*) (bravais(idim1,iatom),idim1=1,3)
end do
end if
end do !ios
end subroutine cellproperties_readhoststrucuture
function this_readline(ifile,ios)
!--------------------------------------------------------
!-- reads the next line in file unit ifile --
!--------------------------------------------------------
!-- files starting with a dash (#) are treated as --
!-- a comment !!! --
!-- OUTPUT: next line which is not commented out --
!-- error variable IOS (should be zero) --
!--------------------------------------------------------
! input variables
implicit none
integer,intent(in) :: ifile
integer,intent(out) :: ios
! local variables
character(len=200) ::this_readline
do
read(unit=ifile,fmt='(A)', iostat=ios) this_readline
if (ios/=0 .or. this_readline(1:1)/='#') exit
end do
end function this_readline
end module cellproperties
