subroutine mo_guess(nBas,guess_type,S,Hc,X,c) ! Guess of the molecular orbitals for HF calculation implicit none ! Input variables integer,intent(in) :: nBas integer,intent(in) :: guess_type double precision,intent(in) :: S(nBas,nBas) double precision,intent(in) :: Hc(nBas,nBas) double precision,intent(in) :: X(nBas,nBas) ! Local variables integer :: nSCF ! Output variables double precision,intent(out) :: c(nBas,nBas) if(guess_type == 0) then call read_guess(nBas,c) elseif(guess_type == 1) then call core_guess(nBas,Hc,X,c) elseif(guess_type == 2) then call huckel_guess(nBas,S,Hc,X,c) elseif(guess_type == 3) then call random_number(c) else print*,'Wrong guess option' stop endif end subroutine