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https://github.com/LCPQ/quantum_package
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32 lines
565 B
Fortran
32 lines
565 B
Fortran
program check_ortho
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implicit none
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call do_print
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print *, '--'
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print *, '--'
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call orthonormalize_mos
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call do_print
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end
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subroutine do_print
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implicit none
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integer :: i,j
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double precision :: off_diag, diag
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off_diag = 0.d0
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diag = 0.d0
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do j=1,mo_tot_num
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do i=1,mo_tot_num
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off_diag += abs(mo_overlap(i,j))
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enddo
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diag += abs(mo_overlap(j,j))
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off_diag -= abs(mo_overlap(j,j))
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enddo
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print *, 'Diag = ', abs(1.d0-diag/dble(mo_tot_num))
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print *, 'Off-Diag = ', off_diag/(dble(mo_tot_num)**2-dble(mo_tot_num))
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print *, '--'
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end
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