program print_integrals print *, 'Number of AOs?' read(*,*) ao_num TOUCH ao_num call run end subroutine run use map_module implicit none integer :: iunit integer :: getunitandopen integer ::i,j,k,l double precision :: integral double precision, allocatable :: A(:,:), B(:,:) double precision :: tmp_re, tmp_im integer :: n_integrals integer(key_kind), allocatable :: buffer_i(:) real(integral_kind), allocatable :: buffer_values(:) call ezfio_set_ao_basis_ao_num(ao_num) allocate (A(ao_num,ao_num), B(ao_num,ao_num) ) A(1,1) = huge(1.d0) iunit = getunitandopen('E.qp','r') read (iunit,*,end=9) A(1,1) 9 continue close(iunit) if (A(1,1) /= huge(1.d0)) then call ezfio_set_nuclei_nuclear_repulsion(A(1,1)) call ezfio_set_nuclei_io_nuclear_repulsion("Read") endif A = 0.d0 B = 0.d0 iunit = getunitandopen('T.qp','r') do read (iunit,*,end=10) i,j, tmp_re, tmp_im A(i,j) = tmp_re B(i,j) = tmp_im if (i.ne.j) then A(j,i) = tmp_re B(j,i) = -tmp_im endif enddo 10 continue close(iunit) call ezfio_set_ao_one_e_ints_ao_integrals_kinetic(A(1:ao_num, 1:ao_num)) call ezfio_set_ao_one_e_ints_ao_integrals_kinetic_imag(B(1:ao_num, 1:ao_num)) call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic("Read") A = 0.d0 B = 0.d0 iunit = getunitandopen('S.qp','r') do read (iunit,*,end=11) i,j, tmp_re, tmp_im A(i,j) = tmp_re B(i,j) = tmp_im if (i.ne.j) then A(j,i) = tmp_re B(j,i) = -tmp_im endif enddo 11 continue close(iunit) call ezfio_set_ao_one_e_ints_ao_integrals_overlap(A(1:ao_num, 1:ao_num)) call ezfio_set_ao_one_e_ints_ao_integrals_overlap_imag(B(1:ao_num, 1:ao_num)) call ezfio_set_ao_one_e_ints_io_ao_integrals_overlap("Read") A = 0.d0 B = 0.d0 iunit = getunitandopen('P.qp','r') do read (iunit,*,end=14) i,j, tmp_re, tmp_im A(i,j) = tmp_re B(i,j) = tmp_im if (i.ne.j) then A(j,i) = tmp_re B(j,i) = -tmp_im endif enddo 14 continue close(iunit) call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(A(1:ao_num,1:ao_num)) call ezfio_set_ao_one_e_ints_ao_integrals_pseudo_imag(B(1:ao_num,1:ao_num)) call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo("Read") A = 0.d0 B = 0.d0 iunit = getunitandopen('V.qp','r') do read (iunit,*,end=12) i,j, tmp_re, tmp_im A(i,j) = tmp_re B(i,j) = tmp_im if (i.ne.j) then A(j,i) = tmp_re B(j,i) = -tmp_im endif enddo 12 continue close(iunit) call ezfio_set_ao_one_e_ints_ao_integrals_n_e(A(1:ao_num, 1:ao_num)) call ezfio_set_ao_one_e_ints_ao_integrals_n_e_imag(B(1:ao_num, 1:ao_num)) call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e("Read") ! allocate(buffer_i(ao_num**3), buffer_values(ao_num**3)) ! iunit = getunitandopen('W.qp','r') ! n_integrals=0 ! buffer_values = 0.d0 ! do ! read (iunit,*,end=13) i,j,k,l, integral ! n_integrals += 1 ! call two_e_integrals_index(i, j, k, l, buffer_i(n_integrals) ) ! buffer_values(n_integrals) = integral ! if (n_integrals == size(buffer_i)) then ! call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_values) ! n_integrals = 0 ! endif ! enddo ! 13 continue ! close(iunit) ! ! if (n_integrals > 0) then ! call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_values) ! endif ! ! call map_sort(ao_integrals_map) ! call map_unique(ao_integrals_map) ! ! call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map) ! call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read') end