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 double precision, allocatable :: A(:,:) label = "Guess" c = 0.5d0 * 1.75d0 allocate (A(ao_num, ao_num)) A = 0.d0 do j=1,ao_num do i=1,ao_num A(i,j) = c * ao_overlap(i,j) * & (ao_one_e_integrals_diag(i) + ao_one_e_integrals_diag(j) ) enddo A(j,j) = ao_one_e_integrals_diag(j) + ao_two_e_integral_alpha(j,j) enddo Fock_matrix_ao_alpha(1:ao_num,1:ao_num) = A(1:ao_num,1:ao_num) Fock_matrix_ao_beta (1:ao_num,1:ao_num) = A(1:ao_num,1:ao_num) TOUCH Fock_matrix_ao_alpha Fock_matrix_ao_beta mo_coef = eigenvectors_fock_matrix_mo call restore_symmetry(ao_num,mo_num,mo_coef,size(mo_coef,1),1.d-10) call orthonormalize_mos SOFT_TOUCH mo_coef call save_mos deallocate(A) end