qp2/src/tools/swap_mos.irp.f

program swap_mos
  implicit none
  BEGIN_DOC
  ! Swaps the indices of two molecular orbitals
  END_DOC
  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
added swap_mos.irp.f 2019-03-11 12:22:44 +01:00			`program swap_mos`
			`implicit none`
Updated documentation 2019-06-15 00:28:29 +02:00			`BEGIN_DOC`
			`! Swaps the indices of two molecular orbitals`
			`END_DOC`
			`integer :: i,j, i1, i2`
			`double precision :: x`
added swap_mos.irp.f 2019-03-11 12:22:44 +01:00			`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`
Updated documentation 2019-06-15 00:28:29 +02:00
added swap_mos.irp.f 2019-03-11 12:22:44 +01:00			`end`