#! /bin/sh


$ADFBIN/adf -n1 <<eor
create H    file=$ADFRESOURCES/DZP/H
end input
eor

mv TAPE21 t21H


$ADFBIN/adf <<eor
title H unrestr., not self-consistent (as used in unr.frag. calcs)

EPRINT
SFO eig ovl
END

scf
iterations 0  ! prohibit relaxation
end

unrestricted
charge 0  1   !  if not specified up and down electrons
!           will both get 0.5 electron: in fact restricted

fragments
H  t21H
end

atoms
H 0 0 0
end

endinput
eor

rm TAPE21 logfile


$ADFBIN/adf <<eor
title  H  unr. self-consistent from unr.0

EPRINT
SFO eig ovl
END

unrestricted
charge 0  1

fragoccupations
H
s  1 // 0
subend
end

Atoms
H  0 0 0
end

fragments
H         t21H
end

end input
eor

rm TAPE21 logfile


$ADFBIN/adf <<eor
title   H2 restricted, from restricted fragments

EPRINT
SFO eig ovl
END

ATOMS
H   0  0   0.375
H   0  0  -0.375
end

fragments
H   t21H
end

end input
eor

rm TAPE21 logfile


$ADFBIN/adf <<eor
title   H2 from unrestricted fragments

EPRINT
SFO eig ovl
END

ATOMS
H.1   0   0   0.375            
H.2   0   0  -0.375
end

fragments !  two different fragment types are necessary
!          because the two atoms get different FragOccupations
!          (see below), while the key FragOc.. addresses 
!         only fragmentTYPES
H.1  t21H
H.2  t21H
end

charge  0

occupations
  sigma   2  !  specify the state (not always
            !  necessary)
end

fragoccupations
  H.1
    s  1 // 0
  subend
  H.2
    s  0 // 1
  subend
end

modifystartpotential
H.1  1 // 0    !  this helps SCF start-up
H.2  0 // 1   !  but is here not necessary
end

end input
eor

rm TAPE21 logfile


$ADFBIN/adf <<eor
title   H2  excited 

EPRINT
SFO eig ovl
END

ATOMS
H    0 .0     0.375            
H    0 .0    -0.375
end

fragments
H    t21H
end

fragoccupations
H
s  1 // 0
subend
end

unrestricted

charge 0  2

occupations
sigma.g   1 // 0
sigma.u   1 // 0
end

end input
eor