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27 lines
575 B
Fortran
27 lines
575 B
Fortran
program swap_mos
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implicit none
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BEGIN_DOC
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! Swaps the indices of two molecular orbitals
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END_DOC
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integer :: i,j, i1, i2
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double precision :: x
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print *, 'MOs to swap?'
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read(*,*) i1, i2
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if (is_complex) then
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complex*16 :: xc
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do i=1,ao_num
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xc = mo_coef_complex(i,i1)
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mo_coef_complex(i,i1) = mo_coef_complex(i,i2)
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mo_coef_complex(i,i2) = xc
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enddo
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else
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do i=1,ao_num
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x = mo_coef(i,i1)
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mo_coef(i,i1) = mo_coef(i,i2)
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mo_coef(i,i2) = x
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enddo
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endif
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call save_mos
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end
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