#! /bin/sh

# Basic example for a magnetizability calculation.

# One should set iterations=0 for STATIC magnetizability. If one does not use
# SYMMETRY NOSYM, one should set use ALLPOINTS for correct results in
# AORESPONSE. If a line starts with :: it will be skipped during the reading of
# the input.


$ADFBIN/adf <<eor
title H2O magnetizability test

basis
 type DZP
 core None
end

units
 length bohr
 angle degree
end

atoms zmatrix
O 0 0 0 0.       0.     0.
H 1 0 0 1.808846 0.     0.
H 1 2 0 1.808846 104.52 0.
end

xc
 lda 
 gga revPBE
end

LinearScaling 100
End

Comment
 New optiond fro AOResponse below
End

allpoints :: needed for correct results in AOResponse

AOResponse
ALDA
:: opticalrotation :: opt. rot. calculated instead of polarizability or magnetizability
magneticpert :: needed for magnetizability
:: frequency 5893 Angstroms :: single frequency
:: frequency 2 0.182253 0.197012 Hartree :: select several frequencies
:: freqrange 0.182253 0.25515 25 Hartree :: select freq. range. MUST be 2 or more.
:: components zz :: select xx, yy, zz components instead of whole tensor
scf iterations 0  converge 1e-3 :: set iterations=0 for STATIC magnetizability
:: lifetime 0.0037 :: parameter in Hartree for lifetime broadening / damping
End


eor

rm -f TAPE21

$ADFBIN/adf <<eor
title H2O magnetizability test

Fragments
 O t21.O
 H t21.H
end

units
 length bohr
 angle degree
end

atoms zmatrix
O 0 0 0 0.       0.     0.
H 1 0 0 1.808846 0.     0.
H 1 2 0 1.808846 104.52 0.
end

LinearScaling 100
End

xc
 lda 
 gga revPBE
end

allpoints :: needed for correct results in AOResponse

AOResponse
  ALDA
  magneticpert 
  frequency 2 0.182253 0.197012 Hartree 
  scf iterations 30  converge 1e-3 
End


eor