mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 19:13:29 +01:00
32 lines
1006 B
Bash
Executable File
32 lines
1006 B
Bash
Executable File
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 ../
|
|
|