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qp2/src/tools/swap_mos.irp.f
2019-03-11 12:22:44 +01:00

15 lines
251 B
Fortran

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
x = mo_coef(i,i1)
mo_coef(i,i1) = mo_coef(i,i2)
mo_coef(i,i2) = x
enddo
call save_mos
end