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added script_fci_tc.sh
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eginer 2023-03-17 11:26:51 +01:00
parent edefcef1a3
commit 29230b175d
2 changed files with 52 additions and 0 deletions

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scripts/script_fci_tc.sh Executable file
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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

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program sort_wf
implicit none
read_wf =.True.
call routine
end
subroutine routine
implicit none
integer :: i
character*(128) :: output
integer :: i_unit_output,getUnitAndOpen
output=trim(ezfio_filename)//'.wf_sorted'
i_unit_output = getUnitAndOpen(output,'w')
do i= 1, N_det
write(i_unit_output,*)i,dabs(psi_coef_sorted(i,1))
enddo
end