!-----------------------------------------------------------------------------------------!
! Copyright (c) 2018 Peter Grünberg Institut, Forschungszentrum Jülich, Germany !
! This file is part of Jülich KKR code and available as free software under the conditions!
! of the MIT license as expressed in the LICENSE.md file in more detail. !
!-----------------------------------------------------------------------------------------!
!------------------------------------------------------------------------------------
!> Summary: Printing to file the `kkrflex_hoststructure` file
!> Author:
!> Printing to file the `kkrflex_hoststructure` file containing geometrical information
!> of the host structure to be used by the KKRimp program
!------------------------------------------------------------------------------------
module mod_writehoststructure
contains
!-------------------------------------------------------------------------------
!> Summary: Printing to file the `kkrflex_hoststructure` file
!> Author:
!> Category: input-output, KKRhost
!> Deprecated: False
!> Printing to file the `kkrflex_hoststructure` file containing geometrical information
!> of the host structure to be used by the KKRimp program
!-------------------------------------------------------------------------------
subroutine writehoststructure(bravais, nrbasis, rbasis, naezd, nembd)
use :: mod_version_info, only: version_print_header
use :: mod_runoptions, only: disable_print_serialnumber
use :: mod_md5sums
use :: mod_datatypes, only: dp
use :: mod_ioinput
implicit none
! .. Input variables
integer, intent (in) :: nrbasis !! Number of basis layers of right host (repeated units)
integer, intent (in) :: naezd !! Number of atoms in unit cell
integer, intent (in) :: nembd !! Number of 'embedding' positions
real (kind=dp), dimension(3,3), intent (in) :: bravais !! Bravais lattice vectors
real (kind=dp), dimension(3, naezd+nembd), intent (in) :: rbasis !! Position of atoms in the unit cell in units of bravais vectors
! .. Local variables
integer :: iatom
real (kind=dp) :: wght
character (len=:), allocatable :: uio
integer :: ier, it
integer, dimension(8) :: itemp1
real (kind=dp), dimension(4) :: ftemp
open (unit=3463453, file='kkrflex_hoststructure.dat')
call version_print_header(3463453, addition='; '//md5sum_potential//'; '//md5sum_shapefun, disable_print=disable_print_serialnumber)
write (3463453, '(100A)') '[bravais]'
write (3463453, '(100A)') '# x y z - component'
do iatom = 1, 3
write (3463453, '(3F21.16)') bravais(:, iatom)
end do ! nbasis
write (3463453, '(100A)') '[basis]'
write (3463453, *) nrbasis
write (3463453, '(100A)') '# x y z weight'
do iatom = 1, nrbasis
call ioinput('ATOMINFO ', uio, iatom+1, 7, ier)
if (ier==0) then
! read weight from last column in atominfo (ftemp and itemp1 are used to
! skip the first 12 entries in that line)
read (unit=uio, fmt=*) ftemp(1), (itemp1(it), it=1, 8), ftemp(2:4), wght
else
wght = 1.d0
end if
write (3463453, '(4F21.16)') rbasis(:, iatom), wght
end do ! nbasis
close (3463453)
end subroutine writehoststructure
end module mod_writehoststructure
