mirror of https://gitlab.com/QEF/q-e.git
65 lines
1.6 KiB
Bash
Executable File
65 lines
1.6 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 == 1 ]]; then
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export PARA_PREFIX="mpirun -np ${TESTCODE_NPROCS}"
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export PARA_SUFFIX="-npool ${TESTCODE_NPROCS}"
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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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# First SCF, with k pools
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elif [[ "$1" == "2" ]]
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then
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echo "Running PW ..."
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echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x < $2 > $3 2> $4"
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${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/pw.x ${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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# Calc of U, no k pools
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elif [[ "$1" == "3" ]]
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then
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echo "Running HP ..."
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echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/hp.x < $2 > $3 2> $4"
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${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/hp.x < $2 > $3 2> $4
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cp *.Hubbard_parameters.dat $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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# Calc of U, with k pools
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elif [[ "$1" == "4" ]]
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then
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echo "Running HP ..."
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echo "${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/hp.x < $2 > $3 2> $4"
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${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/hp.x ${PARA_SUFFIX} < $2 > $3 2> $4
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cp *.Hubbard_parameters.dat $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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#rm -f input_tmp.in
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