BEGIN_PROVIDER [ double precision, mo_mono_elec_integral,(mo_tot_num_align,mo_tot_num)] implicit none integer :: i,j,n,l BEGIN_DOC ! array of the mono electronic hamiltonian on the MOs basis : ! sum of the kinetic and nuclear electronic potential END_DOC print*,'Providing the mono electronic integrals' if (read_only_mo_one_integrals) then print*, 'Reading the mono electronic integrals from disk' call read_one_e_integrals('mo_one_integral', mo_mono_elec_integral, & size(mo_mono_elec_integral,1), size(mo_mono_elec_integral,2)) print *, 'MO N-e integrals read from disk' else do j = 1, mo_tot_num do i = 1, mo_tot_num mo_mono_elec_integral(i,j) = mo_nucl_elec_integral(i,j) + & mo_kinetic_integral(i,j) + mo_pseudo_integral(i,j) enddo enddo endif ! if (write_mo_one_integrals) then ! call write_one_e_integrals('mo_one_integral', mo_mono_elec_integral, & ! size(mo_mono_elec_integral,1), size(mo_mono_elec_integral,2)) ! print *, 'MO N-e integrals written to disk' ! endif END_PROVIDER