#! /bin/sh

# This example shall illustrate the use of the Fragment keywords in combination
# with the PEDA and PEDANOCV keywords to perform the PEDANOCV calculation. For
# this example two fragment calculations are necessary to calculate the
# unperturbed eigensystems of the MgO slab and CO fragment. Here, the sampling
# of the reciprocal space is restricted to gamma point

# == Fragment calculations ==

# ------------------------------ MgO slab ------------------------

AMS_JOBNAME=MgO $ADFBIN/ams <<eor

Task SinglePoint 

System
   Atoms 
      Mg  0.00000000       0.00000000       0.00000000
      Mg  1.50260191      -1.50260191      -2.12400000
      Mg  0.00000000       0.00000000      -4.24800000
      Mg  3.00520382       0.00000000       0.00000000
      Mg  1.50260191       1.50260191      -2.12400000
      Mg  3.00520382       0.00000000      -4.24800000
      O   1.50260191      -1.50260191       0.00200000
      O   0.00000000       0.00000000      -2.12400000
      O   1.50260191      -1.50260191      -4.25000000
      O   1.50260191       1.50260191       0.00200000
      O   3.00520382       0.00000000      -2.12400000
      O   1.50260191       1.50260191      -4.25000000
   End

   Lattice
          3.00520382      -3.00520382       0.00000000
          3.00520382       3.00520382       0.00000000
   End
End

Engine Band 
   Title MgO fragment

   skip dos

    KSpace
      Regular 
        NumberOfPoints 1 1
      End
    End

   BeckeGrid
      quality basic
   End

   Relativity
      Level Scalar
   End

   XC
      GGA PBE
   End

   Basis
      Type TZP
      Core none
   End
EndEngine 
eor

#------------------------------ CO fragment ------------------------

AMS_JOBNAME=CO $ADFBIN/ams <<eor

Task SinglePoint 

System
   Atoms
      C   0.00000000       0.00000000       2.61000000
      O   0.00000000       0.00000000       3.737000000
   End

   Lattice
          3.00520382      -3.00520382       0.00000000
          3.00520382       3.00520382       0.00000000
   End
End

Engine Band 
   Title CO fragment

   KSpace
      Regular 
         NumberOfPoints 1 1
      End
   End

   BeckeGrid
      quality basic
   End

   Relativity
      Level Scalar
   End

   XC
      GGA PBE
   End
    
   Basis
      Type TZP
      Core none
   End
EndEngine
eor

# == PEDANOCV calculation ==

# The two result files, MgO.kf and CO.kf, can now be used to perform the
# PEDANOCV. Here, the mapping of the atoms of the PEDA calculation and the
# fragment calculations is necessary. And the used grid points in reciprocal
# space have to be identical in all three calculations - in this case the gamma
# point for all calculations.

#------------------------------ PEDANOCV calculation ------------------------


AMS_JOBNAME=decomp $ADFBIN/ams <<eor

Task SinglePoint 

System
   Atoms 
      Mg.frag_MgO  0.00000000       0.00000000       0.00000000
      Mg.frag_MgO  1.50260191      -1.50260191      -2.12400000
      Mg.frag_MgO  0.00000000       0.00000000      -4.24800000
      Mg.frag_MgO  3.00520382       0.00000000       0.00000000
      Mg.frag_MgO  1.50260191       1.50260191      -2.12400000
      Mg.frag_MgO  3.00520382       0.00000000      -4.24800000
      O.frag_MgO   1.50260191      -1.50260191       0.00200000
      O.frag_MgO   0.00000000       0.00000000      -2.12400000
      O.frag_MgO   1.50260191      -1.50260191      -4.25000000
      O.frag_MgO   1.50260191       1.50260191       0.00200000
      O.frag_MgO   3.00520382       0.00000000      -2.12400000
      O.frag_MgO   1.50260191       1.50260191      -4.25000000 
      C.frag_CO    0.00000000       0.00000000       2.61000000
      O.frag_CO    0.00000000       0.00000000       3.737000000
   End

   Lattice
          3.00520382      -3.00520382       0.00000000
          3.00520382       3.00520382       0.00000000
   End
End

Engine Band 
   Title Mg+CO

   KSpace 
      Regular 
         NumberOfPoints 1 1
      End
   End

   BeckeGrid
      quality basic
   End

   Relativity
      Level Scalar
   End

   XC
      GGA PBE
   End
    
   fragment 
      filename MgO.results/band.rkf
      AtomMapping
         1  1
         2  2
         3  3
         4  4
         5  5
         6  6
         7  7
         8  8
         9  9
         10 10
         11 11
         12 12
      End
   end

   fragment 
      filename CO.results/band.rkf
      AtomMapping
         1  13
         2  14
      End
   end

   PEDA

   PEDANOCV
      Enabled True
      EigvalThresh 0.001
   End

   Basis
      Type TZP
      Core none
   End
EndEngine
eor

# In the output file the results can be found in the PEDANOCV block after the
# Energy Analysis and PEDA block.

# The NOCV orbitals and NOCV deformation densities can be visualized using
# ADFview or by a restart calculation. In the latter case, one adds the Restart
# block key with the options File decomp.kf and the NOCVdRhoPlot and
# NOCVOrbitalPlot keys. These will trigger the calculation of the plot
# properties. To specify which NOCV deformation densities and NOCV orbitals are
# plotted, one adds the NOCVdRhoPlot and NOCVOrbitalPlot block key. In both
# blocks the line 1 Band 1 5 means, that for k-point 1 the densities/orbitals 1
# to 5 are calculated.



export NSCM=1
$ADFBIN/ams <<eor

Task SinglePoint 

System
   Atoms 
      Mg  0.00000000       0.00000000       0.00000000
      Mg  1.50260191      -1.50260191      -2.12400000
      Mg  0.00000000       0.00000000      -4.24800000
      Mg  3.00520382       0.00000000       0.00000000
      Mg  1.50260191       1.50260191      -2.12400000
      Mg  3.00520382       0.00000000      -4.24800000
      O   1.50260191      -1.50260191       0.00200000
      O   0.00000000       0.00000000      -2.12400000
      O   1.50260191      -1.50260191      -4.25000000
      O   1.50260191       1.50260191       0.00200000
      O   3.00520382       0.00000000      -2.12400000
      O   1.50260191       1.50260191      -4.25000000
      C   0.00000000       0.00000000       2.61000000
      O   0.00000000       0.00000000       3.737000000
   End

   Lattice
          3.00520382      -3.00520382       0.00000000
          3.00520382       3.00520382       0.00000000
   End
End

Engine Band 
   Title Restart Calculation

   Restart 
      File decomp.results/band.rkf
      NOCVdRhoPlot
   End

   NOCVdRhoPlot
      1 Band 1
   End

   Grid
      Type coarse
   End

   KSpace
      Regular 
         NumberOfPoints 1 1
      End
   End

   BeckeGrid
      quality basic
   End

   Relativity
      Level Scalar
   End

   XC
      GGA PBE
   End

   Basis
      Type TZP
      Core none
   End

   debug BlockPropertyModule
EndEngine
eor

echo ""
echo "Begin TOC of tape41"
export NSCM=1
$ADFBIN/pkf -n 1 ams.results/FILE_BLOCKPROPERTIES

echo "End TOC of tape41"

# The important output of this calculation is the TAPE41 file. Renaming it to
# foobar.t41 will allow ADFview to read and interpret the data stored on this
# file.