scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/PW/tools/pwo2xsf.sh

487 lines
12 KiB
Bash
Executable File
Raw Blame History

#!/bin/sh
#############################################################################
# Author: #
# ------ #
# Anton Kokalj Email: Tone.Kokalj@ijs.si #
# #
# Copyright (c) 2004 by Anton Kokalj #
#############################################################################
#------------------------------------------------------------------------
# This file is distributed under the terms of the
# GNU General Public License. See the file `License'
# in the root directory of the present distribution,
# or http://www.gnu.org/copyleft/gpl.txt .
#------------------------------------------------------------------------
# make sure there is no locale setting creating unneeded differences.
LC_ALL=C
export LC_ALL
#
# Purpose: PWscf(v2.0 or latter)-output--to--XSF conversion
# Usage: pwo2xsf [options] pw-output-file
#
# Last major rewrite by Tone Kokalj on Mon Feb 9 12:48:10 CET 2004
# ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
cat > pwo2xsfUsage.$$ <<EOF
Usage: pwo2xsf.sh [options] [pw-output-file]
Options are:
pwo2xsf.sh --inicoor|-ic [pw-output-file]
Extract the initial (i.e. input)
ionic coordinates.
pwo2xsf.sh --latestcoor|-lc [pw-output-file]
Extract latest estimation of ionic
coordinates from pw-output file. The coordinates
can be either taken from "Search of equilibrium
positions" record or from "Final estimate of
positions" record.
pwo2xsf.sh --optcoor|-oc [pw-output-file]
Similar to "--latestcoor", but extract just the
optimized coordinates.
pwo2xsf.sh --animxsf|-a [pw-output-file1] ...
Similar to "--latestcoor", but extract the
coordinates from all ionic steps and make
an AXSF file for animation.
EOF
# ------------------------------------------------------------------------
# Utility functions
# ------------------------------------------------------------------------
CleanTmpFiles() {
if test -f pwo2xsfUsage.$$ ; then rm -f pwo2xsfUsage.$$; fi
if test -f xsf.$$ ; then rm -f xsf.$$; fi
if test -f pw.$$ ; then rm -f pw.$$; fi
}
pwoExit() {
# Usage: $0 exit_status
CleanTmpFiles
exit $1
}
pwoUsage() {
if test $1 ; then
echo "
Usage: $2
"
pwoExit 1
fi
}
pwoGetVersion() {
grep 'Program PWSCF' $1 | tail -1 | awk '
{ ver=$3; n=split(ver,v,".");
ii=0; for(i=1; i<=n; i++) if ( v[i] ~ /[0-9]+/ ) vv[ii++]=v[i];
if (ii>2) printf "%d.%d%d\n", vv[0],vv[1],vv[2];
else printf "%d.%d\n", vv[0], vv[1];
}'
}
pwoCheckPWSCFVersion() {
#
# Usage: $0 option file
#
# Purpose: if PWSCF version < 1.3 execute the old pwo2xsf_old.sh
# script and exit
version=`pwoGetVersion $input`
result=`echo "$version < 1.3"|bc -l`
if test $result -eq 1 ; then
if test -f $scriptdir/pwo2xsf_old.sh ; then
# execute pwo2xsf_old.sh
$scriptdir/pwo2xsf_old.sh $1 $2
pwoExit $?
else
echo "ERROR: PWscf output generated by version < 1.3 !!!"
pwoExit 1
fi
fi
}
# ------------------------------------------------------------------------
# Function: pwoOptCoor
# Extract: OPTIMIZED or LATEST coordinates
# Perform: read PW-output file and print the XSF file according to
# specified flags
# ------------------------------------------------------------------------
pwoOptCoor() {
#set -x
pwoUsage "$# -lt 1" \
"$0 --latestcoor|-lc [pw-output-file] or $0 --optcoor|-oc [pw-output-file]"
option=$1
case $1 in
--latestcoor|-lc) type=LATEST; shift;;
--optcoor|-oc) type=OPTIMIZED; shift;;
esac
if test $# -eq 0 ; then
input=pw.$$
cat - >> $input
else
input=$1
fi
pwoCheckPWSCFVersion $option $input
if test $type = "OPTIMIZED" ; then
# Check for the presence of CELL_PARAMETERS record
# and/or:
# Check also for the PWSCF-v.1.3.0 which uses the
# "Final estimate of positions" record
if test \( "`grep CELL_PARAMETERS $input`" = "" \) -a \( "`grep 'Final estimate of positions' $input`" = "" \) ; then
echo "ERROR: OPTIMIZED coordinates does not exists"
pwoExit 1
fi
fi
cat "$input" | awk -v t=$type '
function CheckAtoms() {
if (nat < 1) {
print "ERROR: no atoms found";
error_status=1;
exit 1;
}
}
function CrysToCartCoor(i,v,a,b,c) {
# Crystal --> Cartesian (ANGSTROM units) conversion
x[i] = v[0,0]*a + v[1,0]*b + v[2,0]*c;
y[i] = v[0,1]*a + v[1,1]*b + v[2,1]*c;
z[i] = v[0,2]*a + v[1,2]*b + v[2,2]*c;
}
function make_error(message,status) {
printf "ERROR: %s\n", message;
error_status=status;
exit status;
}
BEGIN {
nat=0;
opt_coor_found=0;
error_status=0;
bohr=0.529177
}
/celldm\(1\)=/ { a0=$2*bohr; scale=a0; l_scale=a0; }
/number of atoms/ { nat=$NF; }
/crystal axes:/ {
# read the lattice-vectors
for (i=0; i<3; i++) {
getline;
for (j=4; j<7; j++) v[i,j-4] = $j * a0;
}
}
$1 == "CELL_PARAMETERS" {
# read the lattice-vectors (type=OPTIMIZED)
opt_coor_found=1;
ff=l_scale;
if ( $2 ~ /alat/ ) ff=a0;
else if ( $2 ~ /angstrom/ ) ff=1.0;
else if ( $2 ~ /bohr/ ) ff=bohr;
CheckAtoms();
for (i=0; i<3; i++) {
getline;
if (NF != 3) make_error("error reading CELL_PARAMETERS records",1);
for (j=1; j<4; j++) {
v[i,j-1] = ff * $j;
}
}
}
$1 == "ATOMIC_POSITIONS" {
crystal_coor=0;
if ( $2 ~ /alat/ ) scale=a0;
else if ( $2 ~ /angstrom/ ) scale=1.0;
else if ( $2 ~ /bohr/ ) scale=bohr;
else if ( $2 ~ /crystal/ ) {
scale=1.0;
crystal_coor=1;
}
CheckAtoms();
for(i=0; i<nat; i++) {
getline;
if (NF != 4) make_error("error reading ATOMIC_POSITIONS records",1);
atom[i]=$1;
a=scale*$2;
b=scale*$3;
c=scale*$4;
if (crystal_coor) {
CrysToCartCoor(i,v,a,b,c);
} else {
x[i]=a; y[i]=b; z[i]=c;
}
}
}
/Forces acting on atoms/ {
# read forces
getline;
for(i=0; i<nat; i++) {
getline;
if (NF != 9) make_error("error reading Forces records",1);
fx[i]=$7; fy[i]=$8; fz[i]=$9;
}
}
/Final estimate of positions/ {
# the PWscf v.1.3.0 has still this record
opt_coor_found=1;
}
END {
if (error_status==0) {
if (t=="OPTIMIZED" && !opt_coor_found) {
print "ERROR: no optimized coordinates";
exit 1;
}
printf "CRYSTAL\n";
printf "PRIMVEC\n";
printf " %15.10f %15.10f %15.10f\n", v[0,0], v[0,1], v[0,2];
printf " %15.10f %15.10f %15.10f\n", v[1,0], v[1,1], v[1,2];
printf " %15.10f %15.10f %15.10f\n", v[2,0], v[2,1], v[2,2];
printf "PRIMCOORD\n %d 1\n", nat;
for(i=0; i<nat; i++)
printf "% 3s % 15.10f % 15.10f % 15.10f % 15.10f % 15.10f % 15.10f\n", atom[i], x[i], y[i], z[i], fx[i], fy[i], fz[i];
}
}'
}
# ------------------------------------------------------------------------
# Function: pwoAnimCoor
# Extract: INITIAL or ALL coordinates
# Perform: read PW-output file and print the XSF file according to
# specified flags
# ------------------------------------------------------------------------
pwoAnimCoor() {
#set -x
pwoUsage "$# -lt 1" "$0 --animcoor|-ac|--animxsf|-a [pw-output-file1] or $0 --inicoor|-ic [pw-output-file]"
option=$1
only_init=0
case $1 in
--inicoor|-ic) only_init=1; shift;;
--animcoor|-ac|--animxsf|-a) only_init=0; shift;;
esac
if test $# -eq 0 ; then
input=pw.$$
cat - >> $input
else
input=$1
fi
pwoCheckPWSCFVersion $option $input
ncoor=`egrep "ATOMIC_POSITIONS" $input | wc | awk '{print $1}'`
ncoor=`expr $ncoor + 1`; # add another step for initial coordinates
nvec=`egrep "CELL_PARAMETERS" $input | wc | awk '{print $1}'`
cat "$input" | awk \
-v ncoor=$ncoor \
-v nvec=$nvec \
-v onlyinit=$only_init '
function PrintPrimVec(is_vc,ith,vec) {
if (!is_vc) printf "PRIMVEC\n";
else printf "PRIMVEC %d\n",ith;
printf " %15.10f %15.10f %15.10f\n", v[0,0], v[0,1], v[0,2];
printf " %15.10f %15.10f %15.10f\n", v[1,0], v[1,1], v[1,2];
printf " %15.10f %15.10f %15.10f\n", v[2,0], v[2,1], v[2,2];
}
function PrintPrimCoor(onlyinit,istep, nat, atom, x, y, z, fx, fy, fz) {
if (onlyinit) {
print " PRIMCOORD";
} else {
print " PRIMCOORD", istep;
}
print nat, 1;
for(i=0; i<nat; i++) {
printf " %3s % 15.10f % 15.10f % 15.10f % 15.10f % 15.10f % 15.10f\n", atom[i], x[i], y[i], z[i], fx[i], fy[i], fz[i];
}
}
function GetInitCoor(nat, scale, atom, x, y, z) {
for(i=0; i<nat; i++) {
atom[i]=$2;
split($0,rec,"("); split(rec[3],coor," ");
x[i]= scale*coor[1]; y[i]=scale*coor[2]; z[i]=scale*coor[3];
getline;
}
}
function CrysToCartCoor(i,v,a,b,c) {
# Crystal --> Cartesian (ANGSTROM units) conversion
x[i] = v[0,0]*a + v[1,0]*b + v[2,0]*c;
y[i] = v[0,1]*a + v[1,1]*b + v[2,1]*c;
z[i] = v[0,2]*a + v[1,2]*b + v[2,2]*c;
}
function make_error(message,status) {
printf "ERROR: %s\n", message;
error_status=status;
exit status;
}
BEGIN {
bohr=0.529177;
istep=1;
error_status=0;
if (nvec>1 || (nvec==1 && ncoor==2)) {
is_vc=1; # variable-cell
} else {
is_vc=0;
}
}
/celldm\(1\)=/ { a0=$2*bohr; scale=a0; l_scale=a0; }
/number of atoms/ { nat=$NF; }
/crystal axes:/ {
# read the lattice-vectors
for (i=0; i<3; i++) {
getline;
for (j=4; j<7; j++) v[i,j-4] = $j * a0;
}
if (istep==1) {
printf "CRYSTAL\n";
PrintPrimVec(is_vc,istep,v);
}
}
/Cartesian axes/ {
# read INITIAL coordinates
getline; getline; getline;
if (istep == 1) GetInitCoor(nat, a0, atom, x, y, z);
}
$1 == "CELL_PARAMETERS" {
# read the lattice-vectors (type=LATEST and OPTIMIZED)
ff=l_scale;
if ( $2 ~ /alat/ ) ff=a0;
else if ( $2 ~ /angstrom/ ) ff=1.0;
else if ( $2 ~ /bohr/ ) ff=bohr;
for (i=0; i<3; i++) {
getline;
if (NF != 3) make_error("error reading CELL_PARAMETERS records",1);
for (j=1; j<4; j++) {
v[i,j-1] = ff * $j;
}
}
if (is_vc) PrintPrimVec(is_vc,istep,v);
}
$1 == "ATOMIC_POSITIONS" {
# read atomic positions
crystal_coor=0;
if ( $2 ~ /alat/ ) scale=a0;
else if ( $2 ~ /angstrom/ ) scale=1.0;
else if ( $2 ~ /bohr/ ) scale=bohr;
else if ( $2 ~ /crystal/ ) {
scale=1.0;
crystal_coor=1;
}
for(i=0; i<nat; i++) {
getline;
if (NF != 4) make_error("error reading ATOMIC_POSITIONS records",1);
atom[i]=$1;
a=scale*$2;
b=scale*$3;
c=scale*$4;
if (crystal_coor) {
CrysToCartCoor(i,v,a,b,c);
} else {
x[i]=a; y[i]=b; z[i]=c;
}
}
}
/Forces acting on atoms/ {
# read forces
getline;
for(i=0; i<nat; i++) {
getline;
if (NF != 9) make_error("error reading Forces records",1);
fx[i]=$7; fy[i]=$8; fz[i]=$9;
}
if (onlyinit) exit 0;
else PrintPrimCoor(onlyinit,istep, nat, atom, x, y, z, fx, fy, fz);
istep++;
}
END {
if (error_status == 0 && onlyinit == 1) {
PrintPrimCoor(onlyinit,istep, nat, atom, x, y, z, fx, fy, fz);
}
}
' > xsf.$$
if test $only_init -eq 0 ; then
# Assign the number of ANIMSTEPS here. The reason is that the
# output file (queue runs) is the result of several job runs, then
# some of them might be terminated on the "wrong" place, and the
# initial ANIMSTEPS might be wrong. The most secure way is to extract the
# sequential digit from the last "PRIMCOORD id" record.
#set -x
nsteps=`grep PRIMCOORD xsf.$$ | wc | awk '{print $1}'`
echo "ANIMSTEPS $nsteps"
fi
cat xsf.$$
}
#######################################################################
#### MAIN ###
#######################################################################
scriptdir=$XCRYSDEN_TOPDIR/scripts; # take advantage of XCRYSDEN if it exists
AWK=`type awk`
if test "$AWK" = ""; then
echo "ERROR: awk program not found"
pwoExit 1
fi
if [ $# -eq 0 ]; then
cat pwo2xsfUsage.$$
pwoExit 1
fi
case $1 in
--inicoor|-ic) pwoAnimCoor $@;;
--latestcoor|-lc) pwoOptCoor $@;;
--optcoor|-oc) pwoOptCoor $@;;
--animcoor|-ac|--animxsf|-a) pwoAnimCoor $@;;
*) cat pwo2xsfUsage.$$; pwoExit 1;;
esac
pwoExit 0
Reference in New Issue View Git Blame Copy Permalink