#!/bin/sh

# =======================
# polyethylene .xyz file:
# =======================

cat << eor > polyethylene.xyz
6 

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
VEC1    2.553395923     0.000000000     0.000000000
eor

# ===============================================
# Simple single point calculation (no properties)
# ===============================================

$ADFBIN/band <<EOF
  GeometryFile polyethylene.xyz

  BasisDefaults
    BasisType DZ
  End

  Unrestricted

  End input
EOF

mv RUNKF restart.runkf


# ===================================
# Restart and compute some properties 
# ===================================

$ADFBIN/band <<EOF
  GeometryFile polyethylene.xyz

  BasisDefaults
    BasisType DZ
  End

  Unrestricted

  Restart
    SCF
    File restart.runkf
  End

  DOS
    Enabled True
  End

  BZStruct 
    Enabled True
    DeltaK 0.3
  End

  EffectiveMass
  End

  End input
EOF

mv RUNKF prop.runkf


# ===========================
# Extract info to be compared
# ===========================

echo 'StartTestingMe'
  $ADFBIN/dmpkf prop.runkf 'DOS%Total DOS'
  $ADFBIN/dmpkf prop.runkf 'band_curves%Edge_1_bands'
  $ADFBIN/dmpkf prop.runkf 'band_curves%Edge_1_fatBands'
  $ADFBIN/dmpkf prop.runkf 'EffectiveMass%EffectiveMasses'
echo 'StopTestingMe'