#!/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'