! BEGIN_PROVIDER [double precision, df_ao_integrals_real, (ao_num_per_kpt,ao_num_per_kpt,df_num,kpt_pair_num)] ! &BEGIN_PROVIDER [double precision, df_ao_integrals_imag, (ao_num_per_kpt,ao_num_per_kpt,df_num,kpt_pair_num)] ! &BEGIN_PROVIDER [complex*16, df_ao_integrals_complex, (ao_num_per_kpt,ao_num_per_kpt,df_num,kpt_pair_num)] ! implicit none ! BEGIN_DOC ! ! df AO integrals ! END_DOC ! integer :: i,j,k,l ! ! if (read_df_ao_integrals) then ! df_ao_integrals_real = 0.d0 ! df_ao_integrals_imag = 0.d0 ! call ezfio_get_ao_two_e_ints_df_ao_integrals_real(df_ao_integrals_real) ! call ezfio_get_ao_two_e_ints_df_ao_integrals_imag(df_ao_integrals_imag) ! print *, 'df AO integrals read from disk' ! do l=1,kpt_pair_num ! do k=1,df_num ! do j=1,ao_num_per_kpt ! do i=1,ao_num_per_kpt ! df_ao_integrals_complex(i,j,k,l) = dcmplx(df_ao_integrals_real(i,j,k,l), & ! df_ao_integrals_imag(i,j,k,l)) ! enddo ! enddo ! enddo ! enddo ! else ! print*,'df ao integrals must be provided',irp_here ! stop -1 ! endif ! ! if (write_df_ao_integrals) then ! ! this probably shouldn't happen ! do l=1,kpt_pair_num ! do k=1,df_num ! do j=1,ao_num_per_kpt ! do i=1,ao_num_per_kpt ! df_ao_integrals_real(i,j,k,l) = dble(df_ao_integrals_complex(i,j,k,l)) ! df_ao_integrals_imag(i,j,k,l) = dimag(df_ao_integrals_complex(i,j,k,l)) ! enddo ! enddo ! enddo ! enddo ! call ezfio_set_ao_two_e_ints_df_ao_integrals_real(df_ao_integrals_real) ! call ezfio_set_ao_two_e_ints_df_ao_integrals_imag(df_ao_integrals_imag) ! print *, 'df AO integrals written to disk' ! endif ! ! END_PROVIDER BEGIN_PROVIDER [complex*16, df_ao_integrals_complex, (ao_num_per_kpt,ao_num_per_kpt,df_num,kpt_pair_num)] implicit none BEGIN_DOC ! df AO integrals END_DOC integer :: i,j,k,l if (read_df_ao_integrals) then call ezfio_get_ao_two_e_ints_df_ao_integrals_complex(df_ao_integrals_complex) print *, 'df AO integrals read from disk' else print*,'df ao integrals must be provided',irp_here stop -1 endif if (write_df_ao_integrals) then call ezfio_set_ao_two_e_ints_df_ao_integrals_complex(df_ao_integrals_complex) print *, 'df AO integrals written to disk' endif END_PROVIDER subroutine ao_map_fill_from_df use map_module implicit none BEGIN_DOC ! fill ao bielec integral map using 3-index df integrals END_DOC integer :: i,k,j,l integer :: ki,kk,kj,kl integer :: ii,ik,ij,il integer :: kikk2,kjkl2,jl2,ik2 integer :: i_ao,j_ao,i_df complex*16,allocatable :: ints_ik(:,:,:), ints_jl(:,:,:), ints_ikjl(:,:,:,:) complex*16 :: integral integer :: n_integrals_1, n_integrals_2 integer :: size_buffer integer(key_kind),allocatable :: buffer_i_1(:), buffer_i_2(:) real(integral_kind),allocatable :: buffer_values_1(:), buffer_values_2(:) double precision :: tmp_re,tmp_im integer :: ao_num_kpt_2 double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0 double precision :: map_mb logical :: use_map1 integer(keY_kind) :: idx_tmp double precision :: sign ao_num_kpt_2 = ao_num_per_kpt * ao_num_per_kpt size_buffer = min(ao_num_per_kpt*ao_num_per_kpt*ao_num_per_kpt,16000000) print*, 'Providing the ao_bielec integrals from 3-index df integrals' call write_time(6) ! call ezfio_set_integrals_bielec_disk_access_mo_integrals('Write') ! TOUCH read_mo_integrals read_ao_integrals write_mo_integrals write_ao_integrals call wall_time(wall_1) call cpu_time(cpu_1) allocate( ints_jl(ao_num_per_kpt,ao_num_per_kpt,df_num)) wall_0 = wall_1 do kl=1, kpt_num do kj=1, kl call idx2_tri_int(kj,kl,kjkl2) ints_jl = df_ao_integrals_complex(:,:,:,kjkl2) !$OMP PARALLEL PRIVATE(i,k,j,l,ki,kk,ii,ik,ij,il,kikk2,jl2,ik2, & !$OMP ints_ik, ints_ikjl, i_ao, j_ao, i_df, & !$OMP n_integrals_1, buffer_i_1, buffer_values_1, & !$OMP n_integrals_2, buffer_i_2, buffer_values_2, & !$OMP idx_tmp, tmp_re, tmp_im, integral,sign,use_map1) & !$OMP DEFAULT(NONE) & !$OMP SHARED(size_buffer, kpt_num, df_num, ao_num_per_kpt, ao_num_kpt_2, & !$OMP kl,kj,kjkl2,ints_jl, & !$OMP kconserv, df_ao_integrals_complex, ao_integrals_threshold, ao_integrals_map, ao_integrals_map_2) allocate( & ints_ik(ao_num_per_kpt,ao_num_per_kpt,df_num), & ints_ikjl(ao_num_per_kpt,ao_num_per_kpt,ao_num_per_kpt,ao_num_per_kpt), & buffer_i_1(size_buffer), & buffer_i_2(size_buffer), & buffer_values_1(size_buffer), & buffer_values_2(size_buffer) & ) !$OMP DO SCHEDULE(guided) do kk=1,kl ki=kconserv(kl,kk,kj) if ((kl == kj) .and. (ki > kk)) cycle call idx2_tri_int(ki,kk,kikk2) if (kikk2 > kjkl2) cycle if (ki >= kk) then do i_ao=1,ao_num_per_kpt do j_ao=1,ao_num_per_kpt do i_df=1,df_num ints_ik(i_ao,j_ao,i_df) = dconjg(df_ao_integrals_complex(j_ao,i_ao,i_df,kikk2)) enddo enddo enddo ! ints_ik = conjg(reshape(df_mo_integral_array(:,:,:,kikk2),(/mo_num_per_kpt,mo_num_per_kpt,df_num/),order=(/2,1,3/))) else ints_ik = df_ao_integrals_complex(:,:,:,kikk2) endif call zgemm('N','T', ao_num_kpt_2, ao_num_kpt_2, df_num, & (1.d0,0.d0), ints_ik, ao_num_kpt_2, & ints_jl, ao_num_kpt_2, & (0.d0,0.d0), ints_ikjl, ao_num_kpt_2) n_integrals_1=0 n_integrals_2=0 do il=1,ao_num_per_kpt l=il+(kl-1)*ao_num_per_kpt do ij=1,ao_num_per_kpt j=ij+(kj-1)*ao_num_per_kpt if (j>l) exit call idx2_tri_int(j,l,jl2) do ik=1,ao_num_per_kpt k=ik+(kk-1)*ao_num_per_kpt if (k>l) exit do ii=1,ao_num_per_kpt i=ii+(ki-1)*ao_num_per_kpt if ((j==l) .and. (i>k)) exit call idx2_tri_int(i,k,ik2) if (ik2 > jl2) exit integral = ints_ikjl(ii,ik,ij,il) ! print*,i,k,j,l,real(integral),imag(integral) if (cdabs(integral) < ao_integrals_threshold) then cycle endif call ao_two_e_integral_complex_map_idx_sign(i,j,k,l,use_map1,idx_tmp,sign) tmp_re = dble(integral) tmp_im = dimag(integral) if (use_map1) then n_integrals_1 += 1 buffer_i_1(n_integrals_1)=idx_tmp buffer_values_1(n_integrals_1)=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 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 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 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 !ii enddo !ik enddo !ij enddo !il 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 enddo !kk !$OMP END DO NOWAIT deallocate( & ints_ik, & ints_ikjl, & buffer_i_1, & buffer_i_2, & buffer_values_1, & buffer_values_2 & ) !$OMP END PARALLEL enddo !kj call wall_time(wall_2) if (wall_2 - wall_0 > 1.d0) then wall_0 = wall_2 print*, 100.*float(kl)/float(kpt_num), '% in ', & wall_2-wall_1,'s',map_mb(ao_integrals_map),'+',map_mb(ao_integrals_map_2),'MB' endif enddo !kl deallocate( ints_jl ) 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') call wall_time(wall_2) call cpu_time(cpu_2) integer*8 :: get_ao_map_size, ao_map_size ao_map_size = get_ao_map_size() print*,'AO integrals provided:' print*,' Size of AO map ', map_mb(ao_integrals_map),'+',map_mb(ao_integrals_map_2),'MB' print*,' Number of AO integrals: ', ao_map_size print*,' cpu time :',cpu_2 - cpu_1, 's' print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')' end subroutine ao_map_fill_from_df