mirror of https://gitlab.com/QEF/q-e.git
192 lines
6.8 KiB
Bash
Executable File
192 lines
6.8 KiB
Bash
Executable File
#!/bin/bash --noprofile
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#
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################################################################################
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## Copyright (C) 2004 Carlo Sbraccia. ##
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## This file is distributed under the terms ##
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## of the GNU General Public License. ##
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## See http://www.gnu.org/copyleft/gpl.txt . ##
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## ##
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## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, ##
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## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF ##
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## MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND ##
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## NONINFRINGEMENT. IN NO EVENT SHALL CARLO SBRACCIA BE LIABLE FOR ANY ##
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## CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, ##
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## TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE ##
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## SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. ##
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################################################################################
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# make sure there is no locale setting creating unneeded differences.
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LC_ALL=C
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export LC_ALL
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#
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################################################################################
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## Set these variables according to your needs ##
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################################################################################
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#
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# ... root directory of the PWscf package
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#
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ROOT_DIR=""
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#
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# ... old and new restart file name
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# ... ( usually old_prefix.neb and new_prefix.neb )
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#
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old_restart_file=""
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new_restart_file=""
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#
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# ... number of images of the old and of the new path
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#
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old_num_of_images=
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new_num_of_images=
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#
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# ... interpolation is performed between the first_image and the last_image
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# ... of the old path
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#
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first_image=
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last_image=
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#
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# ... the number of atoms
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#
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nat=
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#
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# ... lattice parameter ( celldm(1) in the pw input file )
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#
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alat=1.D0
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#
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# ... interpolation is possible only in the ibrav=0 case
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# ... this card is the same used in the pw input file
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#
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cat > CELL_PARAMETERS << EOF
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CELL_PARAMETERS
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0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000
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EOF
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#
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# ... optional informations:
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# ... needed to gereate visualization files ( xyz and axsf formats )
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#
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# ... put a symbol for each atomic specie that compose the system
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#
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list_of_atoms=""
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#
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# ... number of atoms of each specie
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# ... (the sum of all N[i] must be equal to nat)
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#
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N[1]=
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#
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################################################################################
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################################################################################
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###### DO NOT MODIFY THE SCRIPT UNDER THESE LINES ######
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################################################################################
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################################################################################
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#
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GAWK=$( which gawk )
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#
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################################################################################
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## lattice vectors for gawk scripts ##
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################################################################################
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a11=$( cat CELL_PARAMETERS | $GAWK '{ if (NR==2) {printf "%12.8f", $1} }' )
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a12=$( cat CELL_PARAMETERS | $GAWK '{ if (NR==2) {printf "%12.8f", $2} }' )
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a13=$( cat CELL_PARAMETERS | $GAWK '{ if (NR==2) {printf "%12.8f", $3} }' )
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a21=$( cat CELL_PARAMETERS | $GAWK '{ if (NR==3) {printf "%12.8f", $1} }' )
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a22=$( cat CELL_PARAMETERS | $GAWK '{ if (NR==3) {printf "%12.8f", $2} }' )
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a23=$( cat CELL_PARAMETERS | $GAWK '{ if (NR==3) {printf "%12.8f", $3} }' )
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a31=$( cat CELL_PARAMETERS | $GAWK '{ if (NR==4) {printf "%12.8f", $1} }' )
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a32=$( cat CELL_PARAMETERS | $GAWK '{ if (NR==4) {printf "%12.8f", $2} }' )
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a33=$( cat CELL_PARAMETERS | $GAWK '{ if (NR==4) {printf "%12.8f", $3} }' )
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#
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################################################################################
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## the input file for the iterpolator code is generated ##
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################################################################################
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#
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if [ ! -f ${old_restart_file} ]; then
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echo "Error: file ${old_restart_file} not fount"; exit
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fi
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#
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cat > input << EOF
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${nat}
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${old_num_of_images}
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${new_num_of_images}
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${first_image}
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${last_image}
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${old_restart_file}
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${new_restart_file}
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${alat}
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EOF
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#
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cat CELL_PARAMETERS | $GAWK '{ if ( NR == 1 ) { print }; if ( NR > 1 ) \
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{ printf " %12.8f %12.8f %12.8f\n", $1, $2, $3} }' >> input
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#
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#
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$ROOT_DIR/bin/path_int.x < input
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#
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if [[ "${list_of_atoms}" != "" ]]; then
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#
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##############################################################################
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## dynamical generation of the "from_restart_to_axfs.gawk" script ##
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##############################################################################
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file="from_restart_to_axsf.gawk"
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cat > ${file} << EOF
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BEGIN{
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a_0 = 0.529177 ; count = -10000;
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printf " ANIMSTEPS %3i \n", ${new_num_of_images} ;
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printf " CRYSTAL \n" ;
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printf " PRIMVEC \n" ;
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printf " %16.10f %16.10f %16.10f \n", ${a11}*a_0, ${a12}*a_0, ${a13}*a_0;
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printf " %16.10f %16.10f %16.10f \n", ${a21}*a_0, ${a22}*a_0, ${a23}*a_0;
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printf " %16.10f %16.10f %16.10f \n", ${a31}*a_0, ${a32}*a_0, ${a33}*a_0;
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}
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{
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if ( \$0 == "RESTART INFORMATIONS" ) { next; next; next }
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if ( \$0 == "ENERGY, POSITIONS AND GRADIENTS" ) { next }
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if ( \$0 == "VELOCITIES" ) { exit }
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if ( \$1 == "Image:" ) {
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count = -1 ;
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printf " PRIMCOORD %3i \n", \$2 ;
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printf "%4i 1 \n", ${nat} ;
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}
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else {
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count++;
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EOF
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#
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ref1=0
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ref2=0
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#
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index=0
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#
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for atom in ${list_of_atoms}; do
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#
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index=$(( ${index} + 1 ))
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#
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ref1=$(( ${ref2} + 1 ))
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ref2=$(( ${ref2} + ${N[${index}]} ))
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#
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echo " if ( count >= ${ref1} && count <= ${ref2} ) { " >> ${file}
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echo " printf \"${atom} \"; " >> ${file}
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echo " printf \" %16.10f \", \$1 * a_0 ; " >> ${file}
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echo " printf \" %16.10f \", \$2 * a_0 ; " >> ${file}
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echo " printf \" %16.10f \", \$3 * a_0 ; " >> ${file}
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echo " printf \" %16.10f \", \$4 / a_0 ; " >> ${file}
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echo " printf \" %16.10f \", \$5 / a_0 ; " >> ${file}
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echo " printf \" %16.10f \", \$6 / a_0 ; " >> ${file}
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echo " printf \" \\n\"; " >> ${file}
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echo " } " >> ${file}
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#
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done
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#
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echo " } " >> ${file}
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echo "} " >> ${file}
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#
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##############################################################################
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#
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$GAWK -f from_restart_to_axsf.gawk ${new_restart_file} > \
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${new_restart_file}.axsf
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#
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rm -f from_restart_to_axsf.gawk
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#
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fi
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#
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echo "done"
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#
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rm -f input
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rm -f CELL_PARAMETERS
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