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Optimized 4idx with Cholesky

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Anthony Scemama 2023-07-05 17:43:31 +02:00
parent 0132eb87fe
commit 41a369dd68
1 changed files with 31 additions and 16 deletions
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47
src/mo_two_e_ints/mo_bi_integrals.irp.f
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@ -465,31 +465,34 @@ subroutine add_integrals_to_map_cholesky
integer :: size_buffer, n_integrals integer :: size_buffer, n_integrals
size_buffer = min(mo_num*mo_num*mo_num,16000000) size_buffer = min(mo_num*mo_num*mo_num,16000000)
double precision, allocatable :: Vtmp(:,:,:,:) double precision, allocatable :: Vtmp(:,:,:)
integer(key_kind) , allocatable :: buffer_i(:) integer(key_kind) , allocatable :: buffer_i(:)
real(integral_kind), allocatable :: buffer_value(:) real(integral_kind), allocatable :: buffer_value(:)
if (.True.) then if (.True.) then
! In-memory transformation ! In-memory transformation
allocate (Vtmp(mo_num,mo_num,mo_num,mo_num)) call set_multiple_levels_omp(.False.)
call dgemm('N','T',mo_num*mo_num,mo_num*mo_num,cholesky_ao_num,1.d0, & !$OMP PARALLEL PRIVATE(i,j,k,l,n_integrals,buffer_value, buffer_i, Vtmp)
cholesky_mo, mo_num*mo_num, &
cholesky_mo, mo_num*mo_num, 0.d0, &
Vtmp, mo_num*mo_num)
!$OMP PARALLEL PRIVATE(i,j,k,l,n_integrals,buffer_value, buffer_i)
allocate (buffer_i(size_buffer), buffer_value(size_buffer)) allocate (buffer_i(size_buffer), buffer_value(size_buffer))
n_integrals = 0 n_integrals = 0
allocate (Vtmp(mo_num,mo_num,mo_num))
!$OMP DO !$OMP DO
do l=1,mo_num do l=1,mo_num
call dgemm('T','N',mo_num*mo_num,mo_num,cholesky_ao_num,1.d0, &
cholesky_mo_transp, cholesky_ao_num, &
cholesky_mo_transp(1,1,l), cholesky_ao_num, 0.d0, &
Vtmp, mo_num*mo_num)
do k=1,l do k=1,l
do j=1,mo_num do j=1,mo_num
do i=1,j do i=1,j
if (abs(Vtmp(i,j,k,l)) > mo_integrals_threshold) then if (abs(Vtmp(i,j,k)) > mo_integrals_threshold) then
n_integrals += 1 n_integrals += 1
buffer_value(n_integrals) = Vtmp(i,j,k,l) buffer_value(n_integrals) = Vtmp(i,j,k)
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
call mo_two_e_integrals_index(i,k,j,l,buffer_i(n_integrals)) call mo_two_e_integrals_index(i,k,j,l,buffer_i(n_integrals))
if (n_integrals == size_buffer) then if (n_integrals == size_buffer) then
@ -503,10 +506,9 @@ subroutine add_integrals_to_map_cholesky
enddo enddo
!$OMP END DO !$OMP END DO
call map_append(mo_integrals_map, buffer_i, buffer_value, n_integrals) call map_append(mo_integrals_map, buffer_i, buffer_value, n_integrals)
deallocate(buffer_i, buffer_value) deallocate(buffer_i, buffer_value, Vtmp)
!$OMP END PARALLEL !$OMP END PARALLEL
deallocate(Vtmp)
call map_unique(mo_integrals_map) call map_unique(mo_integrals_map)
endif endif
@ -1350,16 +1352,29 @@ END_PROVIDER
! mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij ! mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
END_DOC END_DOC
integer :: i,j integer :: i,j,k
double precision :: get_two_e_integral double precision :: get_two_e_integral
if (do_ao_cholesky) then if (do_ao_cholesky) then
double precision, allocatable :: buffer(:,:)
allocate (buffer(cholesky_ao_num,mo_num))
do k=1,cholesky_ao_num
do i=1,mo_num
buffer(k,i) = cholesky_mo_transp(k,i,i)
enddo
enddo
call dgemm('T','N',mo_num,mo_num,cholesky_ao_num,1.d0, &
buffer, cholesky_ao_num, buffer, cholesky_ao_num, 0.d0, mo_two_e_integrals_jj, mo_num)
deallocate(buffer)
do j=1,mo_num do j=1,mo_num
do i=1,mo_num do i=1,mo_num
!TODO: use dgemm mo_two_e_integrals_jj_exchange(i,j) = 0.d0
mo_two_e_integrals_jj(i,j) = sum(cholesky_mo_transp(:,i,i)*cholesky_mo_transp(:,j,j)) do k=1,cholesky_ao_num
mo_two_e_integrals_jj_exchange(i,j) = sum(cholesky_mo_transp(:,i,j)*cholesky_mo_transp(:,j,i)) mo_two_e_integrals_jj_exchange(i,j) = mo_two_e_integrals_jj_exchange(i,j) + &
cholesky_mo_transp(k,i,j)*cholesky_mo_transp(k,j,i)
enddo
enddo enddo
enddo enddo