#!/bin/sh

# This example demonstrates how to perform a geometry optimization of an active
# subsystem (a lithium atom) in the presence of a frozen FDE fragment (the water
# molecule).

# Notes: 
# 
# a) Only the geometry of the active fragment will be relaxed (in this case, the
#    Li atom). The geometry of the FDE fragment (the water molecule) will not
#    change during the optimization. If you want to relax the geometry of the FDE
#    fragment as well, see the keyword 'FDEOption Optimize'
#
# b) When performing geometry optimization ICW FDE one must:
#    - Disable symmetry ('Symmetry None')
#    - Use the old optimizer branch ('Geometry => Branch Old')
#    - Use Cartesian coordinates in the optimization procedure 
#      ('Geometry => Optim Cartesian')
#    - It is advised to use the FullGrid option ('FDE => FullGrid')



# Prepare the water molecule fragment:
# ====================================

$ADFBIN/adf <<eor
  Atoms
    O        0.0000000    0.0000000   -1.53403200
    H       -0.7782160    0.0000000   -2.13596600
    H        0.7782160    0.0000000   -2.13596600
  End
  
  Symmetry NOSYM
  
  Basis
    type DZP
    core None
  End
    
  XC 
    LDA
  End

  NumericalQuality Good
  TotalEnergy
eor

test -f TAPE21 && mv TAPE21 t21.iso.rho2


# H2O-Li(+) Geometry optimization 
# (Li optimization in the presence of a 'frozen' water molecule)
# ==============================================================

$ADFBIN/adf <<eor
  Atoms
    LI        0.0000000    0.0000000    0.4529560  
    O         0.0000000    0.0000000   -1.5340320  f=rho2
    H        -0.7782160    0.0000000   -2.1359660  f=rho2
    H         0.7782160    0.0000000   -2.1359660  f=rho2
  End

  Symmetry NOSYM
  
  Basis
    type DZP
    core None
  End
  
  XC 
    LDA
  End
  
  Geometry
    Optim Cartesian
    Branch Old
    Converge E=1.0E-04 grad=1.0E-05
  End
  
  Charge 1 0
  NumericalQuality Good
  TotalEnergy
  
  Fragments
    rho2 t21.iso.rho2 type=fde &
    SubEnd
  End
  
  FDE
    ThomasFermi
    SDFTEnergy
    FullGrid
  End
eor

test -f TAPE21 && mv TAPE21 GO_FDE_H2O-Li.t21

echo "Final Geometry"
echo ""
echo "Final Geometry after FDE optimization"

$ADFBIN/adfreport GO_FDE_H2O-Li.t21 'distances#labels'