BEGIN_PROVIDER [ real, mo_value_p, (mo_tot_num) ] implicit none BEGIN_DOC ! Values of the molecular orbitals END_DOC integer :: i, j, k do j=1,mo_num mo_value_p(j) = 0. enddo do k=1,ao_num do j=1,mo_num mo_value_p(j) = mo_value_p(j)+mo_coef_transp(j,k)*ao_value_p(k) enddo enddo END_PROVIDER