Bash scripts - Revision history

Daniele: /* parse_gap.sh (to parse the gap corrections) */

2025-01-17T11:42:16Z

parse_gap.sh (to parse the gap corrections)

← Older revision		Revision as of 11:42, 17 January 2025
Line 87:		Line 87:
	;;		;;
	-Cohsex)		-Cohsex)
	echo ${NK[$j]} $VBMo $VBM $CBMo $CBM \| awk '{print $1 " " $4+$5 }' >> "$2"		echo ${NK[$j]} $VBMo $VBM $CBMo $CBM \| awk '{print $1 " " ($4+$5)-($2+$3) }' >> "$2"
	;;		;;
	esac		esac

Aferretti: /* parse_qps.sh (parse QP energies) */

2021-04-07T07:40:35Z

parse_qps.sh (parse QP energies)

← Older revision		Revision as of 07:40, 7 April 2021
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	===parse_qps.sh (parse QP energies)===		===parse_qps.sh (parse QP energies)===

	#!/bin/bash -x		#! /bin/bash
	#		#
	# parse QP energies from output files calculated with BndsRnXp bands		# parse QP energies from output files calculated with BndsRnXp bands

Aferretti: /* Silicon Tutorial */

2021-04-07T07:37:58Z

Silicon Tutorial

← Older revision		Revision as of 07:37, 7 April 2021
Line 64:		Line 64:
	= Silicon Tutorial =		= Silicon Tutorial =

	=== parse_gap.sh (~~shell script~~ to parse the gap corrections) ===		=== parse_gap.sh (to parse the gap corrections) ===

	#!/bin/bash		#!/bin/bash

Aferretti: /* Hexagonal-BN tutorial */

2021-04-07T07:37:21Z

Hexagonal-BN tutorial

← Older revision		Revision as of 07:37, 7 April 2021
Line 1:		Line 1:
	= Hexagonal-BN tutorial =		= Hexagonal-BN tutorial =

	===generate_inputs_1.sh===		===generate_inputs_1.sh (GW ecut_X and nbnd_X convergence input fles) ===

	#!/bin/bash		#!/bin/bash
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	done		done

	===parse_qps.sh ===		===parse_qps.sh (parse QP energies)===

	#!/bin/bash -x		#!/bin/bash -x
	#		#
	# parse QP energies from output files calculated with BndsRnXp bands and put them in files ordered by NGsBlkXp)		# parse QP energies from output files calculated with BndsRnXp bands
			# and put them in files ordered by NGsBlkXp
	#		#
	label=10b		label=10b
Line 40:		Line 41:
	done		done

			===generate_inputs_2.sh (GW Gbnd convergence input files) ===
	===generate_inputs_2.sh===

	#!/bin/bash		#!/bin/bash
Line 54:		Line 54:


	===generate_inputs_3.sh (Real axis convergence input files)===		===generate_inputs_3.sh (Real axis convergence input files)===
	#!/bin/bash		#!/bin/bash
	bands='10 50 100 150 200 250'		bands='10 50 100 150 200 250'

Aferretti: /* Hexagonal-BN tutorial */

2021-04-07T07:33:30Z

Hexagonal-BN tutorial

← Older revision		Revision as of 07:33, 7 April 2021
Line 1:		Line 1:
	= Hexagonal-BN tutorial =		= Hexagonal-BN tutorial =

	===generate_inputs_1.sh ~~(NGsBlkXp and BndsRnXp convergence input files)~~===		===generate_inputs_1.sh===

	#!/bin/bash		#!/bin/bash
			#
			# NGsBlkXp and BndsRnXp convergence input files
			#
	bands='10 20 30 40'		bands='10 20 30 40'
	blocks='1 2 3 4 5'		blocks='1 2 3 4 5'
	for i in ${bands}		#
	do		for i in ${bands} ; do
	for j in ${blocks}		for j in ${blocks}; do
	do
	sed -e "s/1 \| 10/1 \| $i/g" gw_ppa.in > tmp$i		sed -e "s/1 \| 10/1 \| $i/g" gw_ppa.in > tmp$i
	sed -e "s/NGsBlkXp= 1/ NGsBlkXp= $j/g" tmp$i > gw_ppa_$i'b_'$j'Ry.in'		sed -e "s/NGsBlkXp= 1/ NGsBlkXp= $j/g" tmp$i > gw_ppa_$i'b_'$j'Ry.in'
	rm tmp*		rm tmp*
	done		done
	done		done

	===parse_qps.sh ~~(parse QP energies from output files calculated with BndsRnXp bands and put them in files ordered by NGsBlkXp)~~===		===parse_qps.sh ===

	#!/bin/bash		#!/bin/bash -x
	grep "NGsBlkXp" o-10b_* \| awk '{print $4}' ~~> tmp1~~		#
	grep "used" o-10b_* \|awk '{print $5}' ~~> tmp2~~		# parse QP energies from output files calculated with BndsRnXp bands and put them in files ordered by NGsBlkXp)
	cat o-10b* \| grep "8~~.000~~" \| awk '{print $3+$4}' ~~> tmp3~~		#
	cat o-10b* \| grep "9~~.000~~" \| awk '{print $3+$4}' > ~~tmp4~~		label=10b
	~~paste tmp1 tmp2 tmp3 tmp4~~ > ~~10b.dat~~		fileout=10b.dat
	~~rm tmp1 tmp2 tmp3 tmp4~~		#
			file_list=`ls o-${label}_* `
			#
			echo "# ecut NumG QP1 QP2" > $fileout
			for file in $file_list; do
			#
			ecut=` grep "NGsBlkXp" $file \| awk '{print $4}' `
			numG=` grep "used" $file \|awk '{print $5}'`
			qp1=` cat $file \| grep "^ 7 8" \| awk '{print $3+$4}' `
			qp2=` cat $file \| grep "^ 7 9" \| awk '{print $3+$4}' `
			#
			echo $ecut $numG $qp1 $qp2 >> $fileout
			done


	===generate_inputs_2.sh ~~(Gbnd convergence input files)~~===		===generate_inputs_2.sh===

	#!/bin/bash		#!/bin/bash
			#
			# Gbnd convergence input files
			#
	bands='10 20 30 40 50 60 70 80'		bands='10 20 30 40 50 60 70 80'
	for i in ${bands}		for i in ${bands}
	do		do
	sed -e "s/1 \| 40/1 \| $i/g" gw_ppa_30b_3Ry.in > gw_ppa_Gbnd$i'.in'		sed -e "s/1 \| 40/1 \| $i/g" gw_ppa_30b_3Ry.in > gw_ppa_Gbnd$i'.in'
	done		done

Daniele: /* generate_inputs_3.sh (Real axis convergence input files) */

2020-01-20T14:55:35Z

generate_inputs_3.sh (Real axis convergence input files)

← Older revision		Revision as of 14:55, 20 January 2020
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	===generate_inputs_3.sh (Real axis convergence input files)===		===generate_inputs_3.sh (Real axis convergence input files)===
	#!/bin/bash		#!/bin/bash
	bands='10 20 50 100 150 200 250'		bands='10 50 100 150 200 250'
	for i in ${bands}		for i in ${bands}
	do		do

Marini: /* launch_xcrysden.sh */

2019-11-07T17:31:28Z

launch_xcrysden.sh

← Older revision		Revision as of 17:31, 7 November 2019
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	if test -n "$twoD" ; then		if test -n "$twoD" ; then
	cp $1 file.xsf		cp $1 file.xsf
	xcrysden -s ../~~bin/2D~~.xcrysden		xcrysden -s ../Xcrysden_scripts2D.xcrysden
	rm -f file.xsf		rm -f file.xsf
	fi		fi
	if test -n "$threeD" ; then		if test -n "$threeD" ; then
	cp $1 file.xsf		cp $1 file.xsf
	xcrysden -s ../~~bin~~/3D.xcrysden		xcrysden -s ../Xcrysden_scripts/3D.xcrysden
	rm -f file.xsf		rm -f file.xsf
	fi		fi

Marini: /* launch_xcrysden.sh */

2019-11-06T11:10:50Z

launch_xcrysden.sh

← Older revision		Revision as of 11:10, 6 November 2019
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	exit 0		exit 0
	fi		fi

	twoD=`echo $1 \|grep '2d'`		twoD=`echo $1 \|grep '2d'`
	threeD=`echo $1 \|grep '3d'`		threeD=`echo $1 \|grep '3d'`

	if test -n "$twoD" ; then		if test -n "$twoD" ; then
	cp $1 file.xsf		cp $1 file.xsf
	xcrysden -s ../bin/2D.xcrysden		xcrysden -s ../bin/2D.xcrysden
	rm -f file.xsf		rm -f file.xsf
	~~mv print.png $1".png"~~
	fi		fi

	if test -n "$threeD" ; then		if test -n "$threeD" ; then
	cp $1 file.xsf		cp $1 file.xsf
	xcrysden -s ../bin/3D.xcrysden		xcrysden -s ../bin/3D.xcrysden
	rm -f file.xsf		rm -f file.xsf
	~~mv print.png $1".png"~~
	fi		fi


	= Links =		= Links =
	* [[Tutorials\|Back to tutorials menu]]		* [[Tutorials\|Back to tutorials menu]]

Marini: /* Links */

2019-11-06T09:20:58Z

Links

← Older revision		Revision as of 09:20, 6 November 2019
Line 104:		Line 104:


	== Links ==		= Links =
	* [[Tutorials\|Back to tutorials menu]]		* [[Tutorials\|Back to tutorials menu]]

Marini at 09:20, 6 November 2019

2019-11-06T09:20:42Z

@@ Line 74: / Line 74: @@
      j=`expr $j + 1`
    done
 == Links ==
 * [[Tutorials|Back to tutorials menu]]