mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-01 05:33:40 +02:00
added script_fci_tc.sh
Some checks reported errors
continuous-integration/drone/push Build was killed
Some checks reported errors
continuous-integration/drone/push Build was killed
This commit is contained in:
parent
edefcef1a3
commit
29230b175d
33
scripts/script_fci_tc.sh
Executable file
33
scripts/script_fci_tc.sh
Executable file
@ -0,0 +1,33 @@
|
|||||||
|
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
|
||||||
|
|
19
src/tools/print_sorted_wf_coef.irp.f
Normal file
19
src/tools/print_sorted_wf_coef.irp.f
Normal file
@ -0,0 +1,19 @@
|
|||||||
|
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
|
Loading…
Reference in New Issue
Block a user