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qp2/plugins/local/fci_tc_bi/scripts_fci_tc/script.sh

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2023-02-07 17:28:11 +01:00
source /home_lct/eginer/qp2/quantum_package.rc
input=$1
basis=$2
atom=$3
mul=$4
EXPORT_OMP_NUM_THREADS=16
dir=${input}_${basis}
mkdir ${dir}
cp ${input}.xyz ${dir}/
cd $dir
EZFIO=${input}_${basis}_bi_ortho
qp create_ezfio -b "${atom}:cc-pcv${basis}|H:cc-pv${basis}" ${input}.xyz -m $mul -o $EZFIO
qp run scf
# Getting THE GOOD VALUE OF MU
qp run print_mu_av_tc | tee ${EZFIO_FILE}.mu_av.out
mu=`grep "average_mu_rs_c_lda =" ${EZFIO_FILE}.mu_av.out | cut -d "=" -f 2`
qp set ao_two_e_erf_ints mu_erf $mu
# Carrying the BI-ORTHO TC-SCF
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
# Three body terms without normal order
### THREE E TERMS FOR FCI
qp set tc_keywords three_body_h_tc True
qp set tc_keywords double_normal_ord False
qp set perturbation pt2_max 0.003
qp run fci_tc_bi_ortho | tee ${EZFIO_FILE}.tc_fci.out
# Three body terms with normal order
qp set tc_keywords double_normal_ord True
qp run fci_tc_bi_ortho | tee ${EZFIO_FILE}.tc_fci_normal_order.out
cd ../