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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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60
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 :: ii,ik,ij,il
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(:,:,:,:)
@ -59,7 +59,7 @@ subroutine ao_map_fill_from_chol
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'
print*, 'Providing the ao_bielec integrals from 3-index cholesky 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
@ -70,34 +70,43 @@ subroutine ao_map_fill_from_chol
allocate( ints_jl(ao_num_per_kpt,ao_num_per_kpt,chol_num_max))
wall_0 = wall_1
!TODO: change loops so that we only iterate over "correct" slices (i.e. ik block is stored directly, not as conj. transp.)
! 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
do kj=1, kl
kj = qktok2(kQ,kl)
assert(kQ == qktok2(kj,kl))
if (kj>kl) cycle
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 j_ao=1,ao_num_per_kpt
do i_df=1,df_num
ints_jl(i_ao,j_ao,i_df) = dconjg(df_ao_integrals_complex(j_ao,i_ao,i_df,kjkl2))
do i_cd=1,chol_num_max
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
else
ints_jl = df_ao_integrals_complex(:,:,:,kjkl2)
endif
!$OMP PARALLEL PRIVATE(i,k,j,l,ki,kk,ii,ik,ij,il,kikk2,jl2,ik2, &
!$OMP ints_ik, ints_ikjl, i_ao, j_ao, i_df, &
!$OMP PARALLEL PRIVATE(i,k,j,l,ki,kk,ii,ik,ij,il,kikk2,jl2,ik2,kQ, &
!$OMP ints_ik, ints_ikjl, i_ao, j_ao, i_cd, &
!$OMP n_integrals_1, buffer_i_1, buffer_values_1, &
!$OMP n_integrals_2, buffer_i_2, buffer_values_2, &
!$OMP idx_tmp, tmp_re, tmp_im, integral,sign,use_map1) &
!$OMP DEFAULT(NONE) &
!$OMP SHARED(size_buffer, kpt_num, ao_num_per_kpt, ao_num_kpt_2, &
!$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, &
!$OMP kconserv, df_ao_integrals_complex, ao_integrals_threshold, ao_integrals_map, ao_integrals_map_2)
!$OMP kconserv, chol_ao_integrals_complex, ao_integrals_threshold, ao_integrals_map, ao_integrals_map_2)
allocate( &
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), &
buffer_i_1(size_buffer), &
buffer_i_2(size_buffer), &
@ -107,25 +116,26 @@ subroutine ao_map_fill_from_chol
!$OMP DO SCHEDULE(guided)
do kk=1,kl
ki=kconserv(kl,kk,kj)
ki = qktok2(minusk(kk),kQ)
assert(ki == kconserv(kl,kk,kj))
if (ki>kl) cycle
! if ((kl == kj) .and. (ki > kk)) cycle
call idx2_tri_int(ki,kk,kikk2)
! if (kikk2 > kjkl2) cycle
if (ki < kk) then
!TODO: check this! (ki, kk slice index and transpose/notranspose)
if (kpt_sparse_map(kQ) > 0) then
ints_ik = chol_ao_integrals_complex(:,:,:,ki,kpt_sparse_map(kQ))
else
do i_ao=1,ao_num_per_kpt
do j_ao=1,ao_num_per_kpt
do i_df=1,df_num
ints_ik(i_ao,j_ao,i_df) = dconjg(df_ao_integrals_complex(j_ao,i_ao,i_df,kikk2))
do i_cd=1,chol_num_max
ints_jl(i_ao,j_ao,i_cd) = dconjg(chol_ao_integrals_complex(j_ao,i_ao,i_cd,kk,-kpt_sparse_map(kQ)))
enddo
enddo
enddo
! ints_ik = conjg(reshape(df_mo_integral_array(:,:,:,kikk2),(/mo_num_per_kpt,mo_num_per_kpt,df_num/),order=(/2,1,3/)))
else
ints_ik = df_ao_integrals_complex(:,:,:,kikk2)
endif
call zgemm('N','T', ao_num_kpt_2, ao_num_kpt_2, df_num, &
call zgemm('N','T', ao_num_kpt_2, ao_num_kpt_2, chol_num(kQ), &
(1.d0,0.d0), ints_ik, ao_num_kpt_2, &
ints_jl, ao_num_kpt_2, &
(0.d0,0.d0), ints_ikjl, ao_num_kpt_2)
@ -204,15 +214,15 @@ subroutine ao_map_fill_from_chol
buffer_values_2 &
)
!$OMP END PARALLEL
enddo !kj
enddo !kl
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 ', &
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'
endif
enddo !kl
enddo !kQ
deallocate( ints_jl )
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*,' 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