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