subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P) ! Guess of the molecular orbitals for HF calculation implicit none ! Input variables integer,intent(in) :: nBas integer,intent(in) :: nO integer,intent(in) :: guess_type double precision,intent(in) :: S(nBas,nBas) double precision,intent(in) :: Hc(nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(inout):: J(nBas,nBas) double precision,intent(inout):: K(nBas,nBas) double precision,intent(in) :: X(nBas,nBas) double precision,intent(inout):: cp(nBas,nBas) double precision,intent(inout):: F(nBas,nBas) double precision,intent(inout):: Fp(nBas,nBas) double precision,intent(inout):: e(nBas) double precision,intent(inout):: P(nBas,nBas) ! Local variables integer :: nSCF ! Output variables double precision,intent(out) :: c(nBas,nBas) if(guess_type == 1) then Fp = matmul(transpose(X),matmul(Hc,X)) cp(:,:) = Fp(:,:) call diagonalize_matrix(nBas,cp,e) c = matmul(X,cp) elseif(guess_type == 2) then call huckel_guess(nBas,nO,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P) elseif(guess_type == 3) then call random_number(c) else print*,'Wrong guess option' stop endif P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO))) end subroutine