subroutine huckel_guess(nBas,nO,S,Hc,ERI,J,K,X,cp,Fp,e,c,P) ! Hickel guess of the molecular orbitals for HF calculation implicit none ! Input variables integer,intent(in) :: nBas integer,intent(in) :: nO 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):: Fp(nBas,nBas) double precision,intent(inout):: e(nBas) double precision,intent(inout):: P(nBas,nBas) ! Local variables integer :: mu,nu double precision :: a ! Output variables double precision,intent(out) :: c(nBas,nBas) a = 1.75d0 Fp = matmul(transpose(X),matmul(Hc,X)) cp(:,:) = Fp(:,:) call diagonalize_matrix(nBas,cp,e) c = matmul(X,cp) P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO))) call Coulomb_matrix_AO_basis(nBas,P,ERI,J) call exchange_matrix_AO_basis(nBas,P,ERI,K) do mu=1,nBas Fp(mu,mu) = Hc(mu,mu) + J(mu,mu) + 0.5d0*K(mu,mu) do nu=mu+1,nBas Fp(mu,nu) = 0.5d0*a*S(mu,nu)*(Hc(mu,mu) + Hc(nu,nu)) Fp(nu,mu) = Fp(mu,nu) enddo enddo Fp = matmul(transpose(X),matmul(Fp,X)) cp(:,:) = Fp(:,:) call diagonalize_matrix(nBas,cp,e) c = matmul(X,cp) end subroutine