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234 lines
8.0 KiB
Fortran
234 lines
8.0 KiB
Fortran
BEGIN_PROVIDER [complex*16, df_ao_integrals_complex, (ao_num_per_kpt,ao_num_per_kpt,df_num,kpt_pair_num)]
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implicit none
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BEGIN_DOC
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! df AO integrals
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END_DOC
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integer :: i,j,k,l
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if (read_df_ao_integrals) then
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call ezfio_get_ao_two_e_ints_df_ao_integrals_complex(df_ao_integrals_complex)
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print *, 'df AO integrals read from disk'
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else
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print*,'df ao integrals must be provided',irp_here
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stop -1
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endif
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if (write_df_ao_integrals) then
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call ezfio_set_ao_two_e_ints_df_ao_integrals_complex(df_ao_integrals_complex)
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print *, 'df AO integrals written to disk'
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endif
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END_PROVIDER
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subroutine ao_map_fill_from_df
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use map_module
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implicit none
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BEGIN_DOC
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! fill ao bielec integral map using 3-index df integrals
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END_DOC
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integer :: i,k,j,l
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integer :: ki,kk,kj,kl
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integer :: ii,ik,ij,il
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integer :: kikk2,kjkl2,jl2,ik2
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integer :: i_ao,j_ao,i_df
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complex*16,allocatable :: ints_ik(:,:,:), ints_jl(:,:,:), ints_ikjl(:,:,:,:)
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complex*16 :: integral
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integer :: n_integrals_1, n_integrals_2
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integer :: size_buffer
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integer(key_kind),allocatable :: buffer_i_1(:), buffer_i_2(:)
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real(integral_kind),allocatable :: buffer_values_1(:), buffer_values_2(:)
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double precision :: tmp_re,tmp_im
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integer :: ao_num_kpt_2
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double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
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double precision :: map_mb
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logical :: use_map1
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integer(keY_kind) :: idx_tmp
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double precision :: sign
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ao_num_kpt_2 = ao_num_per_kpt * ao_num_per_kpt
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size_buffer = min(ao_num_per_kpt*ao_num_per_kpt*ao_num_per_kpt,16000000)
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print*, 'Providing the ao_bielec integrals from 3-index df integrals'
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call write_time(6)
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! call ezfio_set_integrals_bielec_disk_access_mo_integrals('Write')
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! TOUCH read_mo_integrals read_ao_integrals write_mo_integrals write_ao_integrals
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call wall_time(wall_1)
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call cpu_time(cpu_1)
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allocate( ints_jl(ao_num_per_kpt,ao_num_per_kpt,df_num))
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wall_0 = wall_1
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do kl=1, kpt_num
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do kj=1, kl
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call idx2_tri_int(kj,kl,kjkl2)
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if (kj < kl) then
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do i_ao=1,ao_num_per_kpt
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do j_ao=1,ao_num_per_kpt
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do i_df=1,df_num
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ints_jl(i_ao,j_ao,i_df) = dconjg(df_ao_integrals_complex(j_ao,i_ao,i_df,kjkl2))
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enddo
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enddo
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enddo
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else
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ints_jl = df_ao_integrals_complex(:,:,:,kjkl2)
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endif
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!$OMP PARALLEL PRIVATE(i,k,j,l,ki,kk,ii,ik,ij,il,kikk2,jl2,ik2, &
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!$OMP ints_ik, ints_ikjl, i_ao, j_ao, i_df, &
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!$OMP n_integrals_1, buffer_i_1, buffer_values_1, &
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!$OMP n_integrals_2, buffer_i_2, buffer_values_2, &
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!$OMP idx_tmp, tmp_re, tmp_im, integral,sign,use_map1) &
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!$OMP DEFAULT(NONE) &
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!$OMP SHARED(size_buffer, kpt_num, df_num, ao_num_per_kpt, ao_num_kpt_2, &
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!$OMP kl,kj,kjkl2,ints_jl, &
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!$OMP kconserv, df_ao_integrals_complex, ao_integrals_threshold, ao_integrals_map, ao_integrals_map_2)
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allocate( &
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ints_ik(ao_num_per_kpt,ao_num_per_kpt,df_num), &
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ints_ikjl(ao_num_per_kpt,ao_num_per_kpt,ao_num_per_kpt,ao_num_per_kpt), &
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buffer_i_1(size_buffer), &
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buffer_i_2(size_buffer), &
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buffer_values_1(size_buffer), &
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buffer_values_2(size_buffer) &
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)
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!$OMP DO SCHEDULE(guided)
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do kk=1,kl
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ki=kconserv(kl,kk,kj)
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if (ki>kl) cycle
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! if ((kl == kj) .and. (ki > kk)) cycle
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call idx2_tri_int(ki,kk,kikk2)
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! if (kikk2 > kjkl2) cycle
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if (ki < kk) then
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do i_ao=1,ao_num_per_kpt
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do j_ao=1,ao_num_per_kpt
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do i_df=1,df_num
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ints_ik(i_ao,j_ao,i_df) = dconjg(df_ao_integrals_complex(j_ao,i_ao,i_df,kikk2))
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enddo
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enddo
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enddo
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! ints_ik = conjg(reshape(df_mo_integral_array(:,:,:,kikk2),(/mo_num_per_kpt,mo_num_per_kpt,df_num/),order=(/2,1,3/)))
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else
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ints_ik = df_ao_integrals_complex(:,:,:,kikk2)
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endif
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call zgemm('N','T', ao_num_kpt_2, ao_num_kpt_2, df_num, &
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(1.d0,0.d0), ints_ik, ao_num_kpt_2, &
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ints_jl, ao_num_kpt_2, &
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(0.d0,0.d0), ints_ikjl, ao_num_kpt_2)
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n_integrals_1=0
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n_integrals_2=0
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do il=1,ao_num_per_kpt
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l=il+(kl-1)*ao_num_per_kpt
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do ij=1,ao_num_per_kpt
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j=ij+(kj-1)*ao_num_per_kpt
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if (j>l) exit
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call idx2_tri_int(j,l,jl2)
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do ik=1,ao_num_per_kpt
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k=ik+(kk-1)*ao_num_per_kpt
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if (k>l) exit
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do ii=1,ao_num_per_kpt
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i=ii+(ki-1)*ao_num_per_kpt
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if ((j==l) .and. (i>k)) exit
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call idx2_tri_int(i,k,ik2)
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if (ik2 > jl2) exit
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integral = ints_ikjl(ii,ik,ij,il)
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! print*,i,k,j,l,real(integral),imag(integral)
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if (cdabs(integral) < ao_integrals_threshold) then
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cycle
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endif
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call ao_two_e_integral_complex_map_idx_sign(i,j,k,l,use_map1,idx_tmp,sign)
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tmp_re = dble(integral)
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tmp_im = dimag(integral)
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if (use_map1) then
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n_integrals_1 += 1
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buffer_i_1(n_integrals_1)=idx_tmp
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buffer_values_1(n_integrals_1)=tmp_re
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if (sign.ne.0.d0) then
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n_integrals_1 += 1
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buffer_i_1(n_integrals_1)=idx_tmp+1
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buffer_values_1(n_integrals_1)=tmp_im*sign
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endif
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if (n_integrals_1 >= size(buffer_i_1)-1) then
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call insert_into_ao_integrals_map(n_integrals_1,buffer_i_1,buffer_values_1)
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n_integrals_1 = 0
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endif
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else
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n_integrals_2 += 1
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buffer_i_2(n_integrals_2)=idx_tmp
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buffer_values_2(n_integrals_2)=tmp_re
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if (sign.ne.0.d0) then
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n_integrals_2 += 1
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buffer_i_2(n_integrals_2)=idx_tmp+1
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buffer_values_2(n_integrals_2)=tmp_im*sign
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endif
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if (n_integrals_2 >= size(buffer_i_2)-1) then
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call insert_into_ao_integrals_map_2(n_integrals_2,buffer_i_2,buffer_values_2)
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n_integrals_2 = 0
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endif
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endif
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enddo !ii
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enddo !ik
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enddo !ij
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enddo !il
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if (n_integrals_1 > 0) then
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call insert_into_ao_integrals_map(n_integrals_1,buffer_i_1,buffer_values_1)
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endif
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if (n_integrals_2 > 0) then
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call insert_into_ao_integrals_map_2(n_integrals_2,buffer_i_2,buffer_values_2)
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endif
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enddo !kk
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!$OMP END DO NOWAIT
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deallocate( &
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ints_ik, &
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ints_ikjl, &
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buffer_i_1, &
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buffer_i_2, &
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buffer_values_1, &
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buffer_values_2 &
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)
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!$OMP END PARALLEL
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enddo !kj
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call wall_time(wall_2)
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if (wall_2 - wall_0 > 1.d0) then
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wall_0 = wall_2
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print*, 100.*float(kl)/float(kpt_num), '% in ', &
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wall_2-wall_1,'s',map_mb(ao_integrals_map),'+',map_mb(ao_integrals_map_2),'MB'
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endif
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enddo !kl
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deallocate( ints_jl )
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call map_sort(ao_integrals_map)
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call map_unique(ao_integrals_map)
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call map_sort(ao_integrals_map_2)
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call map_unique(ao_integrals_map_2)
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!call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_complex_1',ao_integrals_map)
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!call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_complex_2',ao_integrals_map_2)
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!call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
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call wall_time(wall_2)
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call cpu_time(cpu_2)
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integer*8 :: get_ao_map_size, ao_map_size
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ao_map_size = get_ao_map_size()
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print*,'AO integrals provided:'
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print*,' Size of AO map ', map_mb(ao_integrals_map),'+',map_mb(ao_integrals_map_2),'MB'
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print*,' Number of AO integrals: ', ao_map_size
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print*,' cpu time :',cpu_2 - cpu_1, 's'
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print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')'
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end subroutine ao_map_fill_from_df
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