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https://github.com/QuantumPackage/qp2.git
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32 lines
1006 B
Bash
32 lines
1006 B
Bash
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source /home_lct/eginer/qp2/quantum_package.rc
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input=$1
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basis=$2
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atom=$3
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mul=$4
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EXPORT_OMP_NUM_THREADS=16
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dir=${input}_${basis}
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mkdir ${dir}
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cp ${input}.xyz ${dir}/
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cd $dir
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EZFIO=${input}_${basis}_bi_ortho
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qp create_ezfio -b "${atom}:cc-pcv${basis}|H:cc-pv${basis}" ${input}.xyz -m $mul -o $EZFIO
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qp run scf
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# Getting THE GOOD VALUE OF MU
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qp run print_mu_av_tc | tee ${EZFIO_FILE}.mu_av.out
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mu=`grep "average_mu_rs_c_lda =" ${EZFIO_FILE}.mu_av.out | cut -d "=" -f 2`
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qp set ao_two_e_erf_ints mu_erf $mu
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# Carrying the BI-ORTHO TC-SCF
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
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# Three body terms without normal order
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### THREE E TERMS FOR FCI
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qp set tc_keywords three_body_h_tc True
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qp set tc_keywords double_normal_ord False
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qp set perturbation pt2_max 0.003
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qp run fci_tc_bi_ortho | tee ${EZFIO_FILE}.tc_fci.out
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# Three body terms with normal order
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qp set tc_keywords double_normal_ord True
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qp run fci_tc_bi_ortho | tee ${EZFIO_FILE}.tc_fci_normal_order.out
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cd ../
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