program import_ao_integrals_complex call run end subroutine run use map_module implicit none integer :: iunit integer :: getunitandopen integer ::i,j,k,l double precision :: integral complex*16, allocatable :: C(:,:) double precision :: tmp_re, tmp_im integer :: n_integrals_1, n_integrals_2 integer(key_kind), allocatable :: buffer_i_1(:), buffer_i_2(:) real(integral_kind), allocatable :: buffer_values_1(:), buffer_values_2(:) logical :: use_map1 integer(key_kind) :: idx_tmp double precision :: sign ! call ezfio_set_ao_basis_ao_num(ao_num) allocate (C(ao_num,ao_num)) integral = huge(1.d0) iunit = getunitandopen('E.qp','r') read (iunit,*,end=9) integral 9 continue close(iunit) if (integral /= huge(1.d0)) then call ezfio_set_nuclei_nuclear_repulsion(integral) call ezfio_set_nuclei_io_nuclear_repulsion("Read") endif C = (0.d0,0.d0) iunit = getunitandopen('T.qp','r') do read (iunit,*,end=10) i,j, tmp_re, tmp_im C(i,j) = dcmplx(tmp_re,tmp_im) if (i.ne.j) then C(j,i) = dcmplx(tmp_re,-tmp_im) endif enddo 10 continue close(iunit) call ezfio_set_ao_one_e_ints_ao_integrals_kinetic_complex(C) call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic("Read") C = (0.d0,0.d0) iunit = getunitandopen('S.qp','r') do read (iunit,*,end=11) i,j, tmp_re, tmp_im C(i,j) = dcmplx(tmp_re,tmp_im) if (i.ne.j) then C(j,i) = dcmplx(tmp_re,-tmp_im) endif enddo 11 continue close(iunit) call ezfio_set_ao_one_e_ints_ao_integrals_overlap_complex(C) call ezfio_set_ao_one_e_ints_io_ao_integrals_overlap("Read") C = (0.d0,0.d0) iunit = getunitandopen('P.qp','r') do read (iunit,*,end=14) i,j, tmp_re, tmp_im C(i,j) = dcmplx(tmp_re,tmp_im) if (i.ne.j) then C(j,i) = dcmplx(tmp_re,-tmp_im) endif enddo 14 continue close(iunit) call ezfio_set_ao_one_e_ints_ao_integrals_pseudo_complex(C) call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo("Read") C = (0.d0,0.d0) iunit = getunitandopen('V.qp','r') do read (iunit,*,end=12) i,j, tmp_re, tmp_im C(i,j) = dcmplx(tmp_re,tmp_im) if (i.ne.j) then C(j,i) = dcmplx(tmp_re,-tmp_im) endif enddo 12 continue close(iunit) call ezfio_set_ao_one_e_ints_ao_integrals_n_e_complex(C) call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e("Read") deallocate(C) allocate(buffer_i_1(ao_num**3), buffer_values_1(ao_num**3)) allocate(buffer_i_2(ao_num**3), buffer_values_2(ao_num**3)) iunit = getunitandopen('W.qp','r') n_integrals_1=0 n_integrals_2=0 buffer_values_1 = 0.d0 buffer_values_2 = 0.d0 do read (iunit,*,end=13) i,j,k,l, tmp_re, tmp_im call ao_two_e_integral_complex_map_idx_sign(i,j,k,l,use_map1,idx_tmp,sign) print'(4(I4),(L3),(I6),(F7.1))',i,j,k,l,use_map1,idx_tmp,sign if (use_map1) then n_integrals_1 += 1 buffer_i_1(n_integrals_1)=idx_tmp buffer_values_1(n_integrals_1)=tmp_re print'(A,4(I4),(I6),(E15.7))','map1',i,j,k,l,idx_tmp,tmp_re if (sign.ne.0.d0) then n_integrals_1 += 1 buffer_i_1(n_integrals_1)=idx_tmp+1 buffer_values_1(n_integrals_1)=tmp_im*sign print'(A,4(I4),(I6),(E15.7))','map1',i,j,k,l,idx_tmp+1,tmp_im*sign endif if (n_integrals_1 >= size(buffer_i_1)-1) then call insert_into_ao_integrals_map(n_integrals_1,buffer_i_1,buffer_values_1) n_integrals_1 = 0 endif else n_integrals_2 += 1 buffer_i_2(n_integrals_2)=idx_tmp buffer_values_2(n_integrals_2)=tmp_re print'(A,4(I4),(I6),(E15.7))','map2',i,j,k,l,idx_tmp,tmp_re if (sign.ne.0.d0) then n_integrals_2 += 1 buffer_i_2(n_integrals_2)=idx_tmp+1 buffer_values_2(n_integrals_2)=tmp_im*sign print'(A,4(I4),(I6),(E15.7))','map2',i,j,k,l,idx_tmp+1,tmp_im*sign endif if (n_integrals_2 >= size(buffer_i_2)-1) then call insert_into_ao_integrals_map_2(n_integrals_2,buffer_i_2,buffer_values_2) n_integrals_2 = 0 endif endif enddo 13 continue close(iunit) if (n_integrals_1 > 0) then call insert_into_ao_integrals_map(n_integrals_1,buffer_i_1,buffer_values_1) endif if (n_integrals_2 > 0) then call insert_into_ao_integrals_map_2(n_integrals_2,buffer_i_2,buffer_values_2) endif call map_sort(ao_integrals_map) call map_unique(ao_integrals_map) call map_sort(ao_integrals_map_2) call map_unique(ao_integrals_map_2) call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_complex_1',ao_integrals_map) call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_complex_2',ao_integrals_map_2) call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read') end