mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 12:23:43 +01:00
34 lines
1.1 KiB
Bash
Executable File
34 lines
1.1 KiB
Bash
Executable File
source ~/qp2/quantum_package.rc
|
|
alpha=1.8
|
|
input=O
|
|
basis=cc-pvdz
|
|
mult=3
|
|
output=${input}_${basis}_al_${alpha}
|
|
qp create_ezfio -b ${basis} ${input}.xyz -m $mult
|
|
qp run scf
|
|
qp set perturbation pt2_max 0.0001
|
|
qp set_frozen_core
|
|
|
|
########## FCI CALCULATION FOR REFERENCE
|
|
qp run fci | tee ${EZFIO_FILE}.fci.out
|
|
qp run sort_wf
|
|
mv ${EZFIO_FILE}.wf_sorted ${EZFIO_FILE}_fci.wf_sorted
|
|
########### TC SCF CALCULATION
|
|
qp reset -d
|
|
qp set ao_two_e_erf_ints mu_erf 0.87
|
|
qp set tc_keywords j1b_type 3
|
|
qp set tc_keywords j1b_pen "[${alpha}]"
|
|
qp set tc_keywords bi_ortho True
|
|
qp set tc_keywords test_cycle_tc True
|
|
qp set tc_keywords write_tc_integ True
|
|
qp set tc_keywords read_tc_integ False
|
|
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
|
|
qp set tc_keywords write_tc_integ False
|
|
qp set tc_keywords read_tc_integ True
|
|
############ TC-FCI CALCULATION
|
|
qp run fci_tc_bi_ortho | tee ${EZFIO_FILE}.fci_tc_bi_ortho.out
|
|
grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" ${EZFIO_FILE}.fci_tc_bi_ortho.out | cut -d "=" -f 2 > data_al_$alpha
|
|
qp run sort_wf
|
|
mv ${EZFIO_FILE}.wf_sorted ${EZFIO_FILE}_tc_fci.wf_sorted
|
|
|