21 lines
421 B
Fortran
21 lines
421 B
Fortran
program permut_mos
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implicit none
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integer :: mo1,mo2
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integer :: i,j,k,l
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double precision :: mo_coef_tmp(ao_num,2)
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print*,'Which MOs would you like to change ?'
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read(5,*)mo1,mo2
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print*,''
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do i= 1,ao_num
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mo_coef_tmp(i,1) = mo_coef(i,mo1)
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mo_coef_tmp(i,2) = mo_coef(i,mo2)
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enddo
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do i = 1,ao_num
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mo_coef(i,mo1) = mo_coef_tmp(i,2)
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mo_coef(i,mo2) = mo_coef_tmp(i,1)
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enddo
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touch mo_coef
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call save_mos
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end
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