#!/bin/sh

AMS_JOBNAME=polyethylene $ADFBIN/ams <<eor

  Task SinglePoint 

  System 
    Lattice
      2.553395923     0.000000000     0.000000000
    end

    Atoms
       C      -0.623348981    -0.055000000     0.425969423
       C       0.633348981     0.015000000    -0.422636089
       H      -0.633348981     0.964974570     1.055290696
       H      -0.623348981    -0.914974570     1.055290696
       H       0.633348981     0.904974570    -1.051957363
       H       0.613348981    -0.914974570    -1.061957363
    end
  End

  Engine Band 

    Title Polyethylene

    KSPACE 
       Regular 
        NumberOfPoints 11
      End
    End

    NumericalQuality basic

    DEPENDENCY BASIS=1e-10

    Tails bas=1e-10

    NEWRESPONSE
       nFreq        10
       FreqLow      6.0
       FreqHigh     8.0
       ActiveXYZ    T F F
       ActiveESpace 2.0
    END

    NEWRESPONSESCF
       nCycle     50
       Mixing     0.075
       Criterion  0.01
    End

    Basis
      Type  TZP
      Core       small
    End
  EndEngine
eor

# ======================================
# Restart and compute Induced Densities 
# ======================================

export NSCM=1
$ADFBIN/ams -n 1 <<EOF

  Task SinglePoint 
  
  LoadSystem
    File polyethylene.results/ams.rkf
    Section InputMolecule
  End

  Engine Band 
    Title Polyethylene Plot Induced Response Density

    UseSymmetry False

    NumericalQuality basic

    DEPENDENCY BASIS=1e-10

    Tails bas=1e-10

    KSpace
      Regular 
        NumberOfPoints 11
      End
    End

    Basis
      Type TZP
      Core Small
    End

    Restart
      File polyethylene.results/band.rkf
      ResponseInducedDensityPlot
    End

    ResponseInducedDensityPlot
     xcomponent 1 2
     xcomponent 5
    End

    Grid
    End

    debug BlockPropertyModule
  EndEngine
EOF

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