#!/bin/sh


################################################################################
#
# Example for freeze-and-thaw FDE calculation on He-CO2 complex
# (see Ch.R. Jacob, T.A. Wesolowski, L. Visscher, 
#      J. Chem. Phys. 123 (2005), 174104) 
#
# WARNING: This is just an example. 
# Basis set and integration grid are too small to obtain good results
# 
# two different choices for the xc functionals are tested:
# - PW91 for both subsystems
# - SAOP for He, PW91 for CO2 (and PW91 for noninteracting xc func)
#
################################################################################

################
# Create atom
################

$ADFBIN/adf  -n1  << eor
Create C   $ADFRESOURCES/TZ2P/C
STOFIT
End Input
eor
mv TAPE21 t21.C
rm logfile

$ADFBIN/adf  -n1  << eor
Create O   $ADFRESOURCES/TZ2P/O
STOFIT
End Input
eor
mv TAPE21 t21.O
rm logfile

$ADFBIN/adf  -n1  << eor
Create He    $ADFRESOURCES/TZ2P/He
STOFIT
End Input
eor
mv TAPE21 t21.He
rm logfile

#######################################################################
#
# TEST 1:
#
# He -- CO2 freeze-and-thaw
# XC functional: PW91 everywhere
#
#######################################################################

############################
# Preparation of frozen CO2
############################

$ADFBIN/adf   << eor
Title TEST 1 -- Preparation of frozen CO2
STOFIT

EPRINT
  SFO NOEIG NOOVL NOORBPOP
  SCF NOPOP
END

NOPRINT BAS FUNCTIONS

Units
 Length Bohr
end

Atoms
C          0.000000  0.000000  0.000000
O         -2.192000  0.000000  0.000000  
O          2.192000  0.000000  0.000000  
end

Symmetry C(2V)
NOSYMFIT

Fragments
 C  t21.C
 O  t21.O
End

NumericalQuality Good

xc
 GGA pw91
end

End Input
eor

mv TAPE21 t21.co2.0 
rm logfile

########################
# Embedding calculation
########################

$ADFBIN/adf   << eor
Title TEST 1 -- Embedding calulation: He with frozen CO2 density -- freeze-and-thaw
STOFIT

EPRINT
  SFO NOEIG NOOVL NOORBPOP
  SCF NOPOP
END

NOPRINT BAS FUNCTIONS

Units
 Length Bohr
end

Atoms
 He   0.000000  0.000000  6.019000 f=He	
 C    0.000000  0.000000  0.000000 f=co2
 O   -2.192000  0.000000  0.000000 f=co2 
 O    2.192000  0.000000  0.000000 f=co2 
end

Fragments
 He   t21.He
 co2  t21.co2.0  type=fde   &
   fdeoptions RELAX
 SubEnd
End

NOSYMFIT

NumericalQuality Good

xc
 GGA pw91
end

FDE     
 PW91K
 FULLGRID
 RELAXCYCLES 3
end

End Input
eor

rm TAPE21 
rm logfile

#######################################################################
#
# TEST 2:
#
# He -- CO2 freeze-and-thaw
#
# XC functional: 
# SAOP for He, PW91 for CO2 (and PW91 for noninteracting xc func)
#
#######################################################################

########################
# Embedding calculation
########################

$ADFBIN/adf   << eor
Title TEST 2 -- Embedding calulation: He with frozen CO2 density -- freeze-and-thaw
STOFIT

EPRINT
  SFO NOEIG NOOVL NOORBPOP
  SCF NOPOP
END

NOPRINT BAS FUNCTIONS

Units
 Length Bohr
end

Atoms
 He   0.000000  0.000000  6.019000 f=He	
 C    0.000000  0.000000  0.000000 f=co2
 O   -2.192000  0.000000  0.000000 f=co2 
 O    2.192000  0.000000  0.000000 f=co2 
end

Fragments
 He   t21.He
 co2  t21.co2.0  type=fde   &
   fdeoptions RELAX
   XC         GGA PW91
 SubEnd
End

NOSYMFIT

NumericalQuality Good

xc
 MODEL SAOP
end

FDE     
 PW91K
 FULLGRID
 XCNADD PW91
 RELAXCYCLES 3
end

End Input
eor

rm TAPE21 t21.co2.0
rm logfile

#######################################################################
#
# TEST 3:
#
# He -- CO2 freeze-and-thaw, FDE(s)
# XC functional: PW91 everywhere
#
# This is the same as TEST 1, but using the USEBASIS option
# for the frozen fragment
#
#######################################################################

############################
# Preparation of frozen CO2
############################

$ADFBIN/adf   << eor
Title TEST 3 -- Preparation of frozen CO2
STOFIT

EPRINT
  SFO NOEIG NOOVL NOORBPOP
  SCF NOPOP
END

NOPRINT BAS FUNCTIONS

Units
 Length Bohr
end

Atoms
C          0.000000  0.000000  0.000000
O         -2.192000  0.000000  0.000000  
O          2.192000  0.000000  0.000000  
end

Symmetry C(2V)
NOSYMFIT

Fragments
 C  t21.C
 O  t21.O
End

NumericalQuality Good

xc
 GGA pw91
end

End Input
eor

mv TAPE21 t21.co2.0 
rm logfile

########################
# Embedding calculation
########################

$ADFBIN/adf   << eor
Title TEST 3 -- Embedding calulation: He with frozen CO2 density -- freeze-and-thaw
STOFIT

EPRINT
  SFO NOEIG NOOVL NOORBPOP
  SCF NOPOP
END

NOPRINT BAS FUNCTIONS

Units
 Length Bohr
end

Atoms
 He   0.000000  0.000000  6.019000 f=He	
 C    0.000000  0.000000  0.000000 f=co2
 O   -2.192000  0.000000  0.000000 f=co2 
 O    2.192000  0.000000  0.000000 f=co2 
end

Fragments
 He   t21.He
 co2  t21.co2.0  type=fde   &
   fdeoptions RELAX USEBASIS
 SubEnd
End

NOSYMFIT

NumericalQuality Good

xc
 GGA pw91
end

FDE     
 PW91K
 FULLGRID
 RELAXCYCLES 3
end

End Input
eor

rm TAPE21 
rm logfile