18 lines
426 B
Bash
18 lines
426 B
Bash
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#!/bin/bash -x
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#SBATCH -N 1 # 1 noeud
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#SBATCH -n 1 # 1 processus
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#SBATCH -c 36 # 36 coeurs
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INPUT=$1
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source ~/tmpdir/qp2/quantum_package.rc
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set -e
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./localize.sh ${INPUT}.ang ${QP_ROOT}/data/basis/cc-pvdz ${INPUT}
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qp set_file ${INPUT}.localized
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qp set determinants n_states 1
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qp set determinants read_wf False
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qp set determinants s2_eig False
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qp set determinants n_det_max 1e8
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qp run fci > ${INPUT}.localized.nofci.out
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