mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-04 21:24:02 +01:00
47 lines
1.1 KiB
Fortran
47 lines
1.1 KiB
Fortran
|
program pouet
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
read_wf = .true.
|
||
|
|
touch read_wf
|
||
|
|
call routine
|
||
|
|
end
|
||
|
|
|
||
|
|
subroutine routine
|
||
|
|
implicit none
|
||
|
|
integer:: i,j
|
||
|
|
|
||
|
|
write(6,*) 'Total orbitals: ', mo_tot_num
|
||
|
|
write(6,*) 'Orbitals for entanglement calculation: ', mo_inp_num
|
||
|
|
write(6,*) 'Index: ',(mo_inp_list(i),i=1,mo_inp_num)
|
||
|
|
write(6,*)
|
||
|
|
write(6,*) "s1: One-Orbital von Neumann entropy"
|
||
|
|
write(6,'(1000f8.5)') entropy_one_orb
|
||
|
|
write(6,*)
|
||
|
|
write(6,*) "s2: Two-Orbital von Neumann entropy"
|
||
|
|
do i=1,mo_inp_num
|
||
|
|
write(6,'(1000f8.5)') (entropy_two_orb(i,j),j=1,mo_inp_num)
|
||
|
|
enddo
|
||
|
|
write(6,*)
|
||
|
|
|
||
|
|
! mutal information:
|
||
|
|
write(6,*) "Mutual Information (Entanglement)"
|
||
|
|
do i=1,mo_inp_num
|
||
|
|
write(6,'(1000f8.5)') (mutinf(i,j),j=1,mo_inp_num)
|
||
|
|
enddo
|
||
|
|
|
||
|
|
|
||
|
|
open(17,file=(trim(ezfio_filename)//".entanglement"),status='unknown',form='formatted')
|
||
|
|
|
||
|
|
write(17,'(1000f8.5)') entropy_one_orb
|
||
|
|
do i=1,mo_inp_num
|
||
|
|
write(17,'(1000f8.5)') (mutinf(i,j),j=1,mo_inp_num)
|
||
|
|
enddo
|
||
|
|
|
||
|
|
|
||
|
|
close(17)
|
||
|
|
write(6,*)
|
||
|
|
write(6,*) "The .entanglement file is the input for the entanglement.py script."
|
||
|
|
write(6,*) "You can find the script in the directory Scripts of QP."
|
||
|
|
write(6,*)
|
||
|
|
end
|