#!/bin/bash

# some env. variables to control settings
unr=no
k_quality=Normal
DOSLINE="DOS CalcPDos=true Energies=300 AbsoluteMaxMin=yes Min=-0.3 Max=0.2" 
BANDSTTRUCTURELINE="BandStructure Enabled=true DeltaK=0.03"

cat << eor > convergence.inc
SCF Method=DIIS
Convergence Criterion=1e-8
eor

report=report.txt
echo "" > $report

base=test.unr=$unr.k_quality=$k_quality

export AMS_JOBNAME=$base

# First calculation, where we "forget" to request the PDOS and BandStructure, or did not satisfactory settings for those.

$AMSBIN/ams --delete-old-results << eor 

Task SinglePoint

System
    Atoms
        Cu     -1.014698231    -0.585836297     0.414248818
        Ni      1.014698231     0.585836297    -0.414248818
    End

    Lattice
        4.058792924     0.000000000     0.000000000
        2.029396462     3.515017781     0.000000000
    End
End

Engine Band

Unrestricted $unr
KSpace Quality=$k_quality

@include convergence.inc

$DOSLINE

$BANDSTTRUCTURELINE

EndEngine

eor


export AMS_JOBNAME=$base.betterk

# We could have done the calculation with a better k-grid

$AMSBIN/ams --delete-old-results << eor 

Task SinglePoint

System
    Atoms
        Cu     -1.014698231    -0.585836297     0.414248818
        Ni      1.014698231     0.585836297    -0.414248818
    End

    Lattice
        4.058792924     0.000000000     0.000000000
        2.029396462     3.515017781     0.000000000
    End
End

Engine Band

Unrestricted $unr

KSpace 
    Quality $k_quality
    Regular DoubleCount=1  # use a twice as dense k-grid. You could also use a better KSpace%Quality, or set a more dense grid otherwise.
End


@include convergence.inc

$DOSLINE

$BANDSTTRUCTURELINE

EndEngine

eor


$AMSBIN/amspython $AMSHOME/scripting/tools/comparekf.py --dot-product  $base.results/band.rkf  $base.betterk.results/band.rkf "DOS%Total DOS" >> $report


# We can request the dos and band structure simply restarting the SCF.

export AMS_JOBNAME=$base.restartscf

$AMSBIN/ams --delete-old-results << eor 

Task SinglePoint

LoadSystem
  File $base.results/ams.rkf
End

Engine Band

Unrestricted $unr
KSpace Quality=$k_quality

Restart
    File $base.results/band.rkf
    SCF true
End

@include convergence.inc

$DOSLINE

$BANDSTTRUCTURELINE

EndEngine

eor


# We can also request both the DOS and BandStructure in a restart, avoiding restarting the SCF

export AMS_JOBNAME=$base.restartdos

$AMSBIN/ams --delete-old-results << eor 

Task SinglePoint

LoadSystem
  File $base.results/ams.rkf
End

Engine Band

Unrestricted $unr
KSpace Quality=$k_quality

Restart
    File $base.restartscf.results/band.rkf      #  can as well be restarted from $base.results/band.rkf.  this restart used for the most precise comparison
    Dos true
    BandStructure true
End

@include convergence.inc

$DOSLINE

$BANDSTTRUCTURELINE

EndEngine

eor

$AMSBIN/amspython $AMSHOME/scripting/tools/comparekf.py --dot-product  $base.results/band.rkf  $base.restartscf.results/band.rkf "DOS%Total DOS" >> $report
$AMSBIN/amspython $AMSHOME/scripting/tools/comparekf.py --dot-product  $base.results/band.rkf  $base.restartdos.results/band.rkf "DOS%Total DOS" >> $report
$AMSBIN/amspython $AMSHOME/scripting/tools/comparekf.py --dot-product  $base.restartscf.results/band.rkf  $base.restartdos.results/band.rkf "DOS%Total DOS" >> $report


# We can even use a better k-space sampling which improves the DOS. BandStructure not affected.

export AMS_JOBNAME=$base.restartdosbetterk

$AMSBIN/ams --delete-old-results << eor 

Task SinglePoint

LoadSystem
  File $base.results/ams.rkf
End

Engine Band

Unrestricted $unr

KSpace 
    Quality $k_quality
    Regular DoubleCount=1  # use a twice as dense k-grid. You could also use a better KSpace%Quality, or set a more dense grid otherwise.
End

Restart
    File $base.results/band.rkf
    Dos true
    BandStructure true
End

@include convergence.inc

$DOSLINE

$BANDSTTRUCTURELINE

EndEngine

eor


$AMSBIN/amspython $AMSHOME/scripting/tools/comparekf.py --dot-product  $base.betterk.results/band.rkf  $base.restartdosbetterk.results/band.rkf "DOS%Total DOS" >> $report


echo "begin report"
cat $report
echo "end report"