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Added swap_mos program

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Anthony Scemama 2016-04-04 12:43:50 +02:00
parent f0fc7dd39f
commit 4dda44e324
1 changed files with 14 additions and 0 deletions
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src/MO_Basis/swap_mos.irp.f Normal file
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program swap_mos
implicit none
integer :: i,j, i1, i2
double precision :: x
print *, 'MOs to swap?'
read(*,*) i1, i2
do i=1,ao_num_align
x = mo_coef(i,i1)
mo_coef(i,i1) = mo_coef(i,i2)
mo_coef(i,i2) = x
enddo
call save_mos
end