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) ! Output variables double precision,intent(inout) :: c(nBas,nBas) if(guess_type == 0) then write(*,*) 'Reading HF coefficients...' c(:,:) = c(:,:) elseif(guess_type == 1) then write(*,*) 'Core guess...' call core_guess(nBas,Hc,X,c) elseif(guess_type == 2) then write(*,*) 'Huckel guess...' call huckel_guess(nBas,S,Hc,X,c) elseif(guess_type == 3) then call random_number(c) write(*,*) 'Random guess...' c(:,:) = 2d0*c(:,:) - 1d0 else print*,'Wrong guess option' stop end if end subroutine