module mod_read_angle
contains
subroutine read_angle(natom,my_rank,density)
use type_density
use mod_config, only: config_runflag
use mod_version_info
use mod_types, only: t_inc
implicit none
!interface
integer :: natom
integer :: my_rank
type(density_type) :: density(natom)
!local
integer :: iatom,ios,ierror
character(len=200) ::string1
integer,save :: first=1
if (first==1) then
density(1)%nangleconfigur=0
if ( config_runflag('force_angles') ) then
call read_numbofangles(density(1)%nangleconfigur,natom)
if (my_rank==0) then
write(*,*) ' ###############################################'
write(*,*) 'Using magnetic configuration mode '
write(*,*) 'different magnetic directions are read in in'
write(*,*) 'in each iteration'
write(*,*) ' Number of configutations is',density(1)%nangleconfigur
write(*,*) ' ###############################################'
end if
end if
open(unit=33952084, file='kkrflex_angle', status='old', iostat=ierror)
if (ierror/=0) then
if (my_rank==0) then
write(*,*) '[read_potential] angle file does not exist'
write(*,*) ' setting all starting angles to zero'
write(*,*) ' ###############################################'
write(*,*) 'Initial angles for non-collinear calculation'
write(*,*) ' ###############################################'
write(*,*) ' iatom theta phi moment fixed'
if (t_inc%i_write>0) write(1337,*) 'Initial angles for non-collinear calculation'
if (t_inc%i_write>0) write(1337,*) 'iatom theta phi moment fixed'
end if
do iatom=1,natom
density(iatom)%theta=0.0D0
density(iatom)%phi =0.0D0
density(iatom)%magmomentfixed=1
if (t_inc%i_write>0) write(1337,*) iatom,density(iatom)%theta,density(iatom)%phi,density(iatom)%magmomentfixed
end do
return
else
call version_check_header(33952084)
end if
end if
if (my_rank==0) then
write(*,*) ' ###############################################'
write(*,*) 'Initial angles for non-collinear calculation'
write(*,*) ' ###############################################'
write(*,*) ' iatom theta phi moment fixed'
end if
if (t_inc%i_write>0) write(1337,*) 'Initial angles for non-collinear calculation'
if (t_inc%i_write>0) write(1337,*) 'iatom theta phi moment fixed'
do iatom=1,natom
string1=this_readline(33952084,ios)
if (ios/=0) stop '[read_atominfo] Error reading atom info2'
if (ios==-1) stop '[read_atominfo] EOF'
read(string1,*) density(iatom)%theta,density(iatom)%phi,density(iatom)%magmomentfixed
if (t_inc%i_write>0) write(1337,*) iatom,density(iatom)%theta,density(iatom)%phi,density(iatom)%magmomentfixed
if (my_rank==0) write(*,*) iatom,density(iatom)%theta,density(iatom)%phi,density(iatom)%magmomentfixed
density(iatom)%theta = density(iatom)%theta/360.0D0*8.0D0*datan(1.0D0)
density(iatom)%phi = density(iatom)%phi /360.0D0*8.0D0*datan(1.0D0)
end do
! close(33952084)
first=0
end subroutine read_angle
subroutine read_numbofangles(nangleconfigur,natom)
use mod_version_info
implicit none
integer :: nangleconfigur, natom
integer :: ios,linecount, ierror
character(len=200) ::string1
open(unit=345345318, file='kkrflex_angle', status='old', iostat=ierror)
call version_check_header(345345318)
ios=0
linecount = -1
do while (ios/=-1)
string1=this_readline(345345318,ios)
linecount=linecount+1
end do
nangleconfigur=linecount/natom
if (nangleconfigur*natom/=linecount) then
print *,'[read_angle] number of angles given in file kkrflex_angles'
print *,' is not correct'
print *,'nangleconfigur',nangleconfigur
print *,'linecount',linecount
print *,'natom',natom
stop
end if
close(345345318)
end subroutine read_numbofangles
subroutine check_angle(density)
use type_density
use mod_config, only: config_runflag
implicit none
!interface
type(density_type) :: density(:)
!local
integer :: natom
integer :: iatom
! double precision,parameter :: pi = 4.d0*datan(1.d0)
double precision :: theta,phi
natom=ubound(density,1)
do iatom=1,natom
theta = density(iatom)%theta
phi = density(iatom)%phi
if (theta<0.0D0 .or. theta>pi+1.0D-12) then
write(*,*) 'angle theta of atom ',iatom, 'has value',theta
write(*,*) 'but is supposed to be between 0 and 180 deg'
stop
end if
end do !iatom
end subroutine check_angle
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_angle
