mirror of https://gitlab.com/QEF/q-e.git
120 lines
2.7 KiB
Bash
Executable File
120 lines
2.7 KiB
Bash
Executable File
#!/bin/bash
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#
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# Copyright (C) 2001 Quantum ESPRESSO
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#
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# This program is free software; you can redistribute it and/or
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# modify it under the terms of the GNU General Public License
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# as published by the Free Software Foundation; either version 2
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# of the License. See the file `License' in the root directory
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# of the present distribution.
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if [[ "$QE_USE_MPI" != "" ]]; then
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export PARA_PREFIX="mpirun -np $QE_USE_MPI"
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export PARA_SUFFIX="-npool $QE_USE_MPI"
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else
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unset PARA_PREFIX
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unset PARA_SUFFIX
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fi
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#echo $0" "$@
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# First SCF, no k pools
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if [[ "$1" == "1" ]]
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then
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echo "Running PW ..."
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#echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x < $2 > $3 2> $4"
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${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x < $2 > $3 2> $4
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if [[ -e CRASH ]]
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then
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cat $3
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fi
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fi
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#rm -f input_tmp.in
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if [[ "$1" == "2" ]]
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then
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echo "Running Wannier90 PP ..."
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#echo "${ESPRESSO_ROOT}/bin/wannier90.x -pp $2 "
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${ESPRESSO_ROOT}/bin/wannier90.x -pp $2
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cp *nnkp $3
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if [[ -e Si.werr ]]
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then
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cat Si.werr
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fi
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fi
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if [[ "$1" == "3" ]]
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then
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echo "Running pw2wannier90 ..."
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#echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw2wannier90.x < $2 > $3 2>$4 "
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${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw2wannier90.x < $2 > $3 2>$4
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cp *eig $3
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if [[ -e CRASH ]]
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then
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cat $3
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fi
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fi
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if [[ "$1" == "4" ]]
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then
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echo "Running Wannier90 ..."
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#echo "${ESPRESSO_ROOT}/bin/wannier90.x $2 "
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${ESPRESSO_ROOT}/bin/wannier90.x $2
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cp *.wout $3
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if [[ -e Si.werr ]]
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then
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cat Si.werr
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fi
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fi
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if [[ "$1" == "5" ]]
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then
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echo "Running W90-KCW interface ..."
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#echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/kcw.x ${PARA_SUFFIX}< $2 > $3 2> $4"
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${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/kcw.x ${PARA_SUFFIX} < $2 > $3 2> $4
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if [[ -e CRASH ]]
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then
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cat $3
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fi
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fi
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if [[ "$1" == "15" ]]
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then
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echo "Running W90-KCW interface ..."
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#echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/kcw.x < $2 > $3 2> $4"
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${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/kcw.x < $2 > $3 2> $4
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if [[ -e CRASH ]]
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then
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cat $3
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fi
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fi
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if [[ "$1" == "6" ]]
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then
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echo "Running KCW screen ..."
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#echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/kcw.x ${PARA_SUFFIX} < $2 > $3 2> $4"
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${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/kcw.x ${PARA_SUFFIX} < $2 > $3 2> $4
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if [[ -e CRASH ]]
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then
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cat $3
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fi
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fi
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if [[ "$1" == "16" ]]
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then
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echo "Running KCW screen ..."
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#echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/kcw.x < $2 > $3 2> $4"
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${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/kcw.x < $2 > $3 2> $4
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if [[ -e CRASH ]]
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then
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cat $3
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fi
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fi
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if [[ "$1" == "7" ]]
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then
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echo "Running KCW hamiltonian ..."
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#echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/kcw.x < $2 > $3 2> $4"
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${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/kcw.x < $2 > $3 2> $4
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if [[ -e CRASH ]]
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then
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cat $3
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fi
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fi
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