subroutine huckel_guess implicit none BEGIN_DOC ! Build the MOs using the extended Huckel model END_DOC integer :: i,j double precision :: accu double precision :: c character*(64) :: label label = "Guess" call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral, & size(mo_mono_elec_integral,1), & size(mo_mono_elec_integral,2),label,1) TOUCH mo_coef c = 0.5d0 * 1.75d0 do j=1,ao_num !DIR$ VECTOR ALIGNED do i=1,ao_num Fock_matrix_ao(i,j) = c*ao_overlap(i,j)*(ao_mono_elec_integral_diag(i) + & ao_mono_elec_integral_diag(j)) enddo Fock_matrix_ao(j,j) = Fock_matrix_alpha_ao(j,j) enddo TOUCH Fock_matrix_ao mo_coef = eigenvectors_fock_matrix_mo SOFT_TOUCH mo_coef call save_mos end