23 lines
514 B
Bash
23 lines
514 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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qp set_file $INPUT
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qp set determinants n_states 1
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qp set determinants read_wf True
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qp set determinants s2_eig False
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qp set determinants n_det_max 1e7
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qp run scf > ${INPUT}.scf.out
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qp set_frozen_core > ${INPUT}.fc.out
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qp run fci > ${INPUT}.fci.out || :
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qp run save_natorb > ${INPUT}.natorb.out
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qp set determinants n_det_max 1e8
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qp run fci > ${INPUT}.nofci.out
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