#!/bin/sh

# This example demonstrates how to perform a FDE geometry optimization (both
# active fragment and FDE fragments are optimized)

# Notes: 
# 
# a) The key 'FDEOptions Optimize' triggers the optimization of the FDE fragment
#
# 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        2.06777224800      0.02791802500      0.00097906200
    H        2.44439386300     -0.41046204100      0.76710344400
    H        2.44003656500     -0.44829495000     -0.74442344000
  End

  Symmetry NOSYM

  BASIS
    type DZP
    core NONE
  End

  XC 
    LDA
  End

  TotalEnergy
eor

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

# H2O-H2O Geometry optimization (both active and FDE fragments will be optimized)
# ===============================================================================

$ADFBIN/adf <<eor
  Atoms
    O        -0.70219605400     -0.05606025600      0.00994226200
    H        -1.02219322400      0.84677578200     -0.01148871400
    H         0.25752106200      0.04212149600      0.00521899900
    O         2.06777224800      0.02791802500      0.00097906200    f=rho2
    H         2.44439386300     -0.41046204100      0.76710344400    f=rho2
    H         2.44003656500     -0.44829495000     -0.74442344000    f=rho2
  End

  Symmetry NOSYM
  
  BASIS
    type DZP
    core NONE
  End
  
  XC
    LDA
  End
  
  Geometry
    Branch Old
    Optim Cartesian
    converge E=1.0E-04 grad=1.0E-04
  End
  
  NumericalQuality Normal
  TotalEnergy
  
  FRAGMENTS
    rho2 t21.iso.rho2 type=fde &
      FDEOptions Optimize
    SubEnd
  End
  
  FDE
    ThomasFermi
    SDFTEnergy
    FullGrid
    RelaxCycles 20
  End
eor

test -f TAPE21 && mv TAPE21 GO_SDFT_H2O_2.t21

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

$ADFBIN/adfreport GO_SDFT_H2O_2.t21 'distances#labels'