quantum_package/src/MO_Basis/mo_permutation.irp.f

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

end
Modifs of fobo-scf 2016-07-16 16:09:50 +02:00			`program permut_mos`
			`implicit none`
			`integer :: mo1,mo2`
			`integer :: i,j,k,l`
Removed aligns 2017-11-27 10:58:32 +01:00			`double precision :: mo_coef_tmp(ao_num,2)`
Modifs of fobo-scf 2016-07-16 16:09:50 +02:00			`print*,'Which MOs would you like to change ?'`
			`read(5,*)mo1,mo2`
			`print*,''`
			`do i= 1,ao_num`
			`mo_coef_tmp(i,1) = mo_coef(i,mo1)`
			`mo_coef_tmp(i,2) = mo_coef(i,mo2)`
			`enddo`
			`do i = 1,ao_num`
			`mo_coef(i,mo1) = mo_coef_tmp(i,2)`
			`mo_coef(i,mo2) = mo_coef_tmp(i,1)`
			`enddo`
			`touch mo_coef`
			`call save_mos`

			`end`