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started ao map fill from cholesky

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need to check conj/transp correctness
loops should be restructured
ao map fill shouldn't actually be used, but might be good for testing, and mos will work the same way
This commit is contained in:
Kevin Gasperich 2022-03-09 13:35:41 -06:00
parent 3fa67de8e6
commit 9d4d03cdc6
1 changed files with 36 additions and 26 deletions
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62
src/ao_two_e_ints/cd_ao_ints.irp.f
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@ -37,7 +37,7 @@ subroutine ao_map_fill_from_chol
integer :: ki,kk,kj,kl integer :: ki,kk,kj,kl
integer :: ii,ik,ij,il integer :: ii,ik,ij,il
integer :: kikk2,kjkl2,jl2,ik2 integer :: kikk2,kjkl2,jl2,ik2
integer :: i_ao,j_ao,i_df integer :: i_ao,j_ao,i_cd
complex*16,allocatable :: ints_ik(:,:,:), ints_jl(:,:,:), ints_ikjl(:,:,:,:) complex*16,allocatable :: ints_ik(:,:,:), ints_jl(:,:,:), ints_ikjl(:,:,:,:)
@ -59,7 +59,7 @@ subroutine ao_map_fill_from_chol
ao_num_kpt_2 = ao_num_per_kpt * ao_num_per_kpt 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) 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' print*, 'Providing the ao_bielec integrals from 3-index cholesky integrals'
call write_time(6) call write_time(6)
! call ezfio_set_integrals_bielec_disk_access_mo_integrals('Write') ! call ezfio_set_integrals_bielec_disk_access_mo_integrals('Write')
! TOUCH read_mo_integrals read_ao_integrals write_mo_integrals write_ao_integrals ! TOUCH read_mo_integrals read_ao_integrals write_mo_integrals write_ao_integrals
@ -70,34 +70,43 @@ subroutine ao_map_fill_from_chol
allocate( ints_jl(ao_num_per_kpt,ao_num_per_kpt,chol_num_max)) allocate( ints_jl(ao_num_per_kpt,ao_num_per_kpt,chol_num_max))
wall_0 = wall_1 wall_0 = wall_1
do kl=1, kpt_num !TODO: change loops so that we only iterate over "correct" slices (i.e. ik block is stored directly, not as conj. transp.)
do kj=1, kl ! possible cases for (ik,jl) are (+,+), (+,-), (-,+), (-,-)
! where + is the slice used as stored, and - is the conj. transp. of the stored data
! (+,+) and (-,-) give the same information; we should always use (+,+)
! (+,-) and (-,+) give the same information; we should always use (+,-)
do kQ = 1, kpt_num
do kl = 1, kpt_num
kj = qktok2(kQ,kl)
assert(kQ == qktok2(kj,kl))
if (kj>kl) cycle
call idx2_tri_int(kj,kl,kjkl2) call idx2_tri_int(kj,kl,kjkl2)
if (kj < kl) then !TODO: verify the kj, kl as 4th index in expressions below
if (kpt_sparse_map(kQ) > 0) then
ints_jl = chol_ao_integrals_complex(:,:,:,kl,kpt_sparse_map(kQ))
else
do i_ao=1,ao_num_per_kpt do i_ao=1,ao_num_per_kpt
do j_ao=1,ao_num_per_kpt do j_ao=1,ao_num_per_kpt
do i_df=1,df_num do i_cd=1,chol_num_max
ints_jl(i_ao,j_ao,i_df) = dconjg(df_ao_integrals_complex(j_ao,i_ao,i_df,kjkl2)) ints_jl(i_ao,j_ao,i_cd) = dconjg(chol_ao_integrals_complex(j_ao,i_ao,i_cd,kj,-kpt_sparse_map(kQ)))
enddo enddo
enddo enddo
enddo enddo
else
ints_jl = df_ao_integrals_complex(:,:,:,kjkl2)
endif endif
!$OMP PARALLEL PRIVATE(i,k,j,l,ki,kk,ii,ik,ij,il,kikk2,jl2,ik2, & !$OMP PARALLEL PRIVATE(i,k,j,l,ki,kk,ii,ik,ij,il,kikk2,jl2,ik2,kQ, &
!$OMP ints_ik, ints_ikjl, i_ao, j_ao, i_df, & !$OMP ints_ik, ints_ikjl, i_ao, j_ao, i_cd, &
!$OMP n_integrals_1, buffer_i_1, buffer_values_1, & !$OMP n_integrals_1, buffer_i_1, buffer_values_1, &
!$OMP n_integrals_2, buffer_i_2, buffer_values_2, & !$OMP n_integrals_2, buffer_i_2, buffer_values_2, &
!$OMP idx_tmp, tmp_re, tmp_im, integral,sign,use_map1) & !$OMP idx_tmp, tmp_re, tmp_im, integral,sign,use_map1) &
!$OMP DEFAULT(NONE) & !$OMP DEFAULT(NONE) &
!$OMP SHARED(size_buffer, kpt_num, ao_num_per_kpt, ao_num_kpt_2, & !$OMP SHARED(size_buffer, kpt_num, ao_num_per_kpt, ao_num_kpt_2, &
!$OMP chol_num_max, chol_num, chol_unique_kpt_num, chol_kpt_map, & !$OMP chol_num_max, chol_num, chol_unique_kpt_num, kpt_sparse_map, qktok2, minusk, &
!$OMP kl,kj,kjkl2,ints_jl, & !$OMP kl,kj,kjkl2,ints_jl, &
!$OMP kconserv, df_ao_integrals_complex, ao_integrals_threshold, ao_integrals_map, ao_integrals_map_2) !$OMP kconserv, chol_ao_integrals_complex, ao_integrals_threshold, ao_integrals_map, ao_integrals_map_2)
allocate( & allocate( &
ints_ik(ao_num_per_kpt,ao_num_per_kpt,df_num), & ints_ik(ao_num_per_kpt,ao_num_per_kpt,chol_num_max), &
ints_ikjl(ao_num_per_kpt,ao_num_per_kpt,ao_num_per_kpt,ao_num_per_kpt), & 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_1(size_buffer), &
buffer_i_2(size_buffer), & buffer_i_2(size_buffer), &
@ -107,25 +116,26 @@ subroutine ao_map_fill_from_chol
!$OMP DO SCHEDULE(guided) !$OMP DO SCHEDULE(guided)
do kk=1,kl do kk=1,kl
ki=kconserv(kl,kk,kj) ki = qktok2(minusk(kk),kQ)
assert(ki == kconserv(kl,kk,kj))
if (ki>kl) cycle if (ki>kl) cycle
! if ((kl == kj) .and. (ki > kk)) cycle ! if ((kl == kj) .and. (ki > kk)) cycle
call idx2_tri_int(ki,kk,kikk2) call idx2_tri_int(ki,kk,kikk2)
! if (kikk2 > kjkl2) cycle ! if (kikk2 > kjkl2) cycle
if (ki < kk) then !TODO: check this! (ki, kk slice index and transpose/notranspose)
if (kpt_sparse_map(kQ) > 0) then
ints_ik = chol_ao_integrals_complex(:,:,:,ki,kpt_sparse_map(kQ))
else
do i_ao=1,ao_num_per_kpt do i_ao=1,ao_num_per_kpt
do j_ao=1,ao_num_per_kpt do j_ao=1,ao_num_per_kpt
do i_df=1,df_num do i_cd=1,chol_num_max
ints_ik(i_ao,j_ao,i_df) = dconjg(df_ao_integrals_complex(j_ao,i_ao,i_df,kikk2)) ints_jl(i_ao,j_ao,i_cd) = dconjg(chol_ao_integrals_complex(j_ao,i_ao,i_cd,kk,-kpt_sparse_map(kQ)))
enddo enddo
enddo 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 endif
call zgemm('N','T', ao_num_kpt_2, ao_num_kpt_2, df_num, & call zgemm('N','T', ao_num_kpt_2, ao_num_kpt_2, chol_num(kQ), &
(1.d0,0.d0), ints_ik, ao_num_kpt_2, & (1.d0,0.d0), ints_ik, ao_num_kpt_2, &
ints_jl, ao_num_kpt_2, & ints_jl, ao_num_kpt_2, &
(0.d0,0.d0), ints_ikjl, ao_num_kpt_2) (0.d0,0.d0), ints_ikjl, ao_num_kpt_2)
@ -204,15 +214,15 @@ subroutine ao_map_fill_from_chol
buffer_values_2 & buffer_values_2 &
) )
!$OMP END PARALLEL !$OMP END PARALLEL
enddo !kj enddo !kl
call wall_time(wall_2) call wall_time(wall_2)
if (wall_2 - wall_0 > 1.d0) then if (wall_2 - wall_0 > 1.d0) then
wall_0 = wall_2 wall_0 = wall_2
print*, 100.*float(kl)/float(kpt_num), '% in ', & print*, 100.*float(kQ)/float(kpt_num), '% in ', &
wall_2-wall_1,'s',map_mb(ao_integrals_map),'+',map_mb(ao_integrals_map_2),'MB' wall_2-wall_1,'s',map_mb(ao_integrals_map),'+',map_mb(ao_integrals_map_2),'MB'
endif endif
enddo !kl enddo !kQ
deallocate( ints_jl ) deallocate( ints_jl )
call map_sort(ao_integrals_map) call map_sort(ao_integrals_map)
@ -235,5 +245,5 @@ subroutine ao_map_fill_from_chol
print*,' cpu time :',cpu_2 - cpu_1, 's' 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), ')' print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')'
end subroutine ao_map_fill_from_df end subroutine ao_map_fill_from_chol