#! /bin/sh


# ----------------------------- CO molecule --------------------------

$ADFBIN/band << eor

DefaultsConvention pre2014

Title The CO fragment

Comment
 Technical  
   Zero order k space integration
   Good real space integration accuracy
   Definitions of variables
 Features
   Lattice   : 2D, large lattice vectors
   Unit cell : 2 atoms, 1x1, quasi molecular
   Basis     : NO+STO w/ core
End


PRINT EIGENS

Kspace   1  ! neglect dispersion
Accuracy   4

FitMethod
StoreFinalFitTra true
End

Define
  bond=2.18
  far=25
End

Lattice     ! CO molecules far apart
  far  0.0
  0.0  far
End

Atoms 
  C   0 0 0
  O   0 0 bond
End

BasisDefaults
BasisType DZ
Core Large
End

End Input
eor

mv RUNKF CO.runkf

# ----------------------------- CO + Cu slab --------------------------


$ADFBIN/band << eor

DefaultsConvention pre2014

Title Cu slab with CO adsorbed

Comment
 Technical  
   Quadratic K space integration (low)
   Good real space integration accuracy
   Definitions of variables
 Features
   Lattice   : 2D
   Unit cell : 3 atoms, 1x1
   Basis     : NO+STO w/ core
   Options   : Molecular fragment
               Analysis: DOS, PDOS, COOP
End        


KSpace 3
Accuracy 4

! fragment specification

Fragment CO.runkf
  1 1
  2 2
Labels ! let us give them some labels
  2Sigma
  2Sigma*
  1Pi_x
  1Pi_y
  3Sigma
  1Pi_x*
  1Pi_y*
  3Sigma*
SubEnd
End

! use fragment basis in dos
DosBas
Fragment 1
End


DOS   ! Analysis
  File  pdos.CO_Cu
  Energies 500
  Min -0.750
  Max 0.300
End

GrossPopulations
  3 2    ! All metal d states
  Sum     ! ALl metal sp states
    3 0
    3 1
  EndSum

  Frag 1   ! All CO states
  Sum   ! CO 1pi
    FragFun 1 5
    FragFun 1 6
  EndSum
  FragFun 1 7  ! CO 5-sigma
End

OverlapPopulations
  Left   ! Metal d with CO
    3 2
  Right
    Frag 1
End

Define
  dist=3.44
  bond=2.18
End

Lattice
  4.822 0.0
  0.0   4.822
End

Atoms 
  C   0 0 dist
  O   0 0 dist+bond
  Cu  0.0   0.0   0.0
End

BasisDefaults
BasisType DZ
Core Large
End

End Input
eor

echo ""
echo "Contents of DOS file"
cat pdos.CO_Cu

mv RUNKF COCu.runkf

# ----------------------------- Cu slab --------------------------

$ADFBIN/band << eor

DefaultsConvention pre2014

Title Cu slab

Comment
 Technical  
   Quadratic K space integration (low)
   Good real space integration accuracy
   Definitions of variables
 Features
   Lattice   : 2D
   Unit cell : 3 atoms, 1x1
   Basis     : NO+STO w/ core
   Options   : 
End        


Kspace 3
Accuracy 4

FitMethod
StoreFinalFitTra true
End

diis
ncycledamp 0
dimix 0.2
end

convergence
degenerate default
end

Define
  dist=3.44
  bond=2.18
End

Lattice
  4.822 0.0
  0.0   4.822
End

Atoms 
  Cu  0.0   0.0   0.0
End

BasisDefaults
BasisType DZ
Core Large
End

End Input
eor

mv RUNKF Cu.runkf

# ----------------------------- CO + Cu slab restart --------------------------

NSCM=1
export NSCM

$ADFBIN/band -n 1 << eor

DefaultsConvention pre2014

CPVector 127 ! just to prevent trivial diff

Title Cu slab with CO adsorbed (restart density plot)

debug BlockPropertyModule

Kspace 3
Accuracy 4

Restart
File COCu.runkf
DensityPlot
End

Grid
Type Coarse
End

DensityPlot
 rho(deformation/fit) !FITDENSITY_deformation_scf
End

! fragment specification

Fragment CO.runkf
  1 1
  2 2
End

Fragment Cu.runkf
  1 3
End

Define
  dist=3.44
  bond=2.18
End

Lattice
  4.822 0.0
  0.0   4.822
End

Atoms 
  C   0 0 dist
  O   0 0 dist+bond
  Cu  0.0   0.0   0.0
End

BasisDefaults
BasisType DZ
Core Large
End

End Input
eor

NSCM=1
export NSCM
echo ""
echo "Begin TOC of tape41"

$ADFBIN/dmpkf -n 1 FILE_BLOCKPROPERTIES --toc

echo "End TOC of tape41"