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#!/bin/sh
## CHANGELOG
#
# 11/20/2019 AU - Compatibility with QE6.4.1
# * edit mesh_size string manipulation
# - E1,E2 : new regex pattern to detect
# * edit PP pattern search
# - E3 : "/PP_R /" -> "<PP_R>"
# - E4 : "<PP_R" -> "<PP_R>"
LANG=C
cat $1 | awk '
#<UPF v1>
/Number of points in mesh/ {
nris = $1
}
/PP/ {
val = 0
}
/<PP_R>/,/<\/PP_R>/ {
if ( $1 != "<PP_R>" && $1 != "</PP_R>" ) {
for ( i = 1; i <= NF; i++ ) {
r[++val] = 1*$i
}
}
}
/<PP_GIPAW_CORE_ORBITAL>/ {
proj++
}
/<PP_GIPAW_CORE_ORBITAL>/,/<\/PP_GIPAW_CORE_ORBITAL>/ {
if ( $1 == "<PP_GIPAW_CORE_ORBITAL>" ) {
getline
n[proj] = $1
l[proj] = $2
label[proj] = $5
next
}
if ( $1 != "<PP_GIPAW_CORE_ORBITAL>" && $1 != "</PP_GIPAW_CORE_ORBITAL>" ) {
for ( i = 1; i <= NF; i++ ) {
f[++val,proj] = $i
}
}
}
#</UPF v1>
#<UPF v2>
/mesh_size=/ {
nris = $0
gsub ( /.*mesh_size="/, "", nris ) #E1
gsub ( /[^0-9]*".*/, "", nris ) #E2
nris = int ( nris + 1e-5 )
}
/<PP_R>/,/<\/PP_R>/ { #E3
if ( $1 != "<PP_R>" && $1 != "</PP_R>" ) { #E4
for ( i = 1; i <= NF; i++ ) {
r[++val] = 1*$i
}
}
}
/<PP_GIPAW_CORE_ORBITAL.[0-9] / {
proj++
val_wfc = 0
}
/<PP_GIPAW_CORE_ORBITAL.[0-9]/,/<\/PP_GIPAW_CORE_ORBITAL.[0-9]>/ {
st = $1; gsub ( "[0-9]*", "", st )
# if ( index( $0, "label=" ) != 0 && index( $0, "label=\"1S\"" ) == 0 ) { next }
if ( index( $0, " n=\"" ) != 0 || index( $0, "^n=\"" ) != 0 ) {
n[proj] = $0
gsub( "[a-z0-9A-Z=_.<> \"]*n=\"", "", n[proj] )
gsub( "[\">]*$", "", n[proj] )
n[proj] = int ( n[proj] + 1e-5 )
}
if ( index( $0, " l=\"" ) != 0 || index( $0, "l=\"" ) == 1 ) {
l[proj] = $0
gsub( "[a-z0-9A-Z=_.<> \"]*l=\"", "", l[proj] )
gsub( "[\">]*$", "", l[proj] )
l[proj] = int ( l[proj] + 1e-5 )
}
if ( index( $0, ">" ) != 0 || index( $0, "<" ) != 0 ) { next }
for ( i = 1; i <= NF; i++ ) {
f[++val_wfc,proj] = $i
}
}
#</UPF v2>
END {
nprojs = proj
printf "# number of core states %d = ", nprojs, " n,l = "
for ( proj = 1; proj <= nprojs; proj++ ) {
printf " %d %d; ", n[proj], l[proj]
}
printf "\n"
for ( proj = 1; proj <= nprojs; proj++ ) {
for ( ri = 1; ri <= nris; ri++ ) {
print r[ri], f[ri,proj]
}
print ""
}
}
'
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