module mod_read_atominfo
contains
subroutine read_atominfo(cmode,cfilename_atom,natom,ntotatom,ratom,zatom,lmaxd,lmaxatom,killatom,vtotatom)
use nrtype
use mod_version_info
use mod_types, only: t_inc
implicit none
! the routine reads the atom information using 2 modes
! - 'total' reads the information of all atoms, also the once which are beiing killed.
! Arrays have dimension NTOTATOM
! - 'imp' reads information only for impurity atoms
! Array dimension is NATOM
! interface variables
character(len=*), intent(in) :: cmode
character(len=*), intent(in) :: cfilename_atom ! filename of the atominfo file
integer, intent(out) :: natom ! number of impurity atoms
integer, intent(out) :: ntotatom ! total number of atoms impurity + surrounding
real(kind=dp),allocatable, intent(out) :: ratom(:,:) ! spacial positions
real(kind=dp),allocatable, intent(out) :: zatom(:) ! core charge of each atom
integer, intent(out) :: lmaxd ! maximum number of lmaxd
integer,allocatable, intent(out) :: lmaxatom(:) ! lmax of each individual atoms
! real(kind=dp),allocatable, intent(out) :: rmt(:) ! muffin tin radius of each atom
integer,allocatable, intent(out) :: killatom(:) ! 1= is screening atom 0= is not
integer,allocatable :: vtotatom(:) ! 1= is screening atom 0= is not
! local variables
integer :: ifile_atom,ios,numb
integer :: iatom, jatom, icountvatom
real(kind=dp) :: temp1,temp2,temp3,temp4
integer :: temp5,temp6,temp7
character(len=200) ::string1
!--------------------------------------------------------
!-- open the file --
!--------------------------------------------------------
ifile_atom=1000000
icountvatom=0
open(unit=ifile_atom, file=cfilename_atom, status='old', iostat=ios)
call version_check_header(ifile_atom)
if (ios/=0) then
write(*,*) '[read_atominfo] config file does not exist'
stop
end if !ios/=0
string1=this_readline(ifile_atom,ios)
read(unit=string1,fmt=*) ntotatom,natom
! write(*,*) ntotatom,natom
if (cmode=='total') then
numb=ntotatom
elseif (cmode=='imp') then
numb=ntotatom !Phivos 2.6.14: before this was natom, too small in case of "killed" atoms
end if
allocate(lmaxatom(numb), killatom(numb), ratom(3,numb), &
zatom(numb),vtotatom(numb) )
! Initialize
lmaxatom(:) = 0
killatom(:) = 0
ratom(:,:) = 0.d0
zatom(:) = 0.d0
vtotatom(:) = 0
!--------------------------------------------------------
!-- read in all impurity atoms --
!--------------------------------------------------------
jatom=1
do iatom=1,ntotatom
string1=this_readline(ifile_atom,ios)
if (ios/=0) stop '[read_atominfo] Error reading atom info2'
if (ios==-1) stop '[read_atominfo] EOF'
if (cmode=='total') then
read(unit=string1,iostat=ios,fmt=*) ratom(1,iatom),ratom(2,iatom),ratom(3,iatom), &
zatom(iatom),vtotatom(iatom),killatom(iatom),lmaxatom(iatom)
if (killatom(iatom)==1) icountvatom=icountvatom+1
elseif (cmode=='imp') then
read(unit=string1,iostat=ios,fmt=*) temp1,temp2,temp3,temp4,temp5,temp6,temp7
if (temp6/=1) then !if killatom is not 1
read(unit=string1,iostat=ios,fmt=*) ratom(1,jatom),ratom(2,jatom),ratom(3,jatom), &
zatom(jatom),vtotatom(jatom),killatom(jatom),lmaxatom(jatom)
jatom=jatom+1
else
icountvatom=icountvatom+1
end if
end if
! write(*,*) iatom,ios
if (ios/=0) stop '[read_atominfo] Error reading atom info'
end do !iatom
! if (ntotatom-icountvatom/=natom) stop '[read_atominfo] error defining virtual atoms'
close(ifile_atom)
!--------------------------------------------------------
!-- calculate the maximum lm cut-off --
!--------------------------------------------------------
lmaxd = maxval(lmaxatom)
!--------------------------------------------------------
!-- write out information --
!--------------------------------------------------------
if (t_inc%i_write>0) write(1337,*) ''
if (t_inc%i_write>0) write(1337,*) '-------------------------------------------'
if (t_inc%i_write>0) write(1337,*) '----- read atominfo ----'
if (t_inc%i_write>0) write(1337,*) '-------------------------------------------'
if (t_inc%i_write>0) write(1337,*) 'NATOM is ', natom
if (t_inc%i_write>0) write(1337,*) 'NTOTATOM is ', ntotatom
if (t_inc%i_write>0) write(1337,*) 'LMAXD is ', lmaxd
if (t_inc%i_write>0) write(1337,*) '-------------------------------------------'
if (t_inc%i_write>0) write(1337,'(2A)') ' No. x y z',&
' Z VATOM? KILLATOM? LMAX'
if (t_inc%i_write>0) write(1337,*) '-------------------------------------------'
do iatom=1,numb
if (t_inc%i_write>0) write(1337,'(I4,8g10.3,F10.2,4I6)') iatom, ratom(:,iatom), zatom(iatom), &
vtotatom(iatom),killatom(iatom),lmaxatom(iatom)
end do !iatom
if (t_inc%i_write>0) write(1337,*) '-------------------------------------------'
end subroutine read_atominfo
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 mod_read_atominfo
