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Accelerated 4idx transformation
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This commit is contained in:
Anthony Scemama 2023-02-16 18:34:47 +01:00
parent edb1b43563
commit 43704f8fc7
3 changed files with 108 additions and 19 deletions
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1
RELEASE_NOTES.org
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@ -8,6 +8,7 @@
- Use OpamPack for OCaml
- Configure adapted for ARM
- Added many types of integrals
- Accelerated four-index transformation
*** TODO: take from dev
- [ ] Added GTOs with complex exponent

2
src/mo_two_e_ints/core_quantities.irp.f
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@ -53,7 +53,7 @@ BEGIN_PROVIDER [ double precision, h_core_ri, (mo_num, mo_num) ]
enddo
do k=1,mo_num
do i=1,mo_num
h_core_ri(i,j) = h_core_ri(i,j) - 0.5 * big_array_exchange_integrals(k,i,j)
h_core_ri(i,j) = h_core_ri(i,j) - 0.5d0 * big_array_exchange_integrals(k,i,j)
enddo
enddo
enddo

124
src/mo_two_e_ints/mo_bi_integrals.irp.f
View File

@ -53,7 +53,11 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
! call four_idx_novvvv
call four_idx_novvvv_old
else
call add_integrals_to_map(full_ijkl_bitmask_4)
if (dble(ao_num)**4 * 32.d-9 < dble(qp_max_mem)) then
call four_idx_dgemm
else
call add_integrals_to_map(full_ijkl_bitmask_4)
endif
endif
call wall_time(wall_2)
@ -77,6 +81,94 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
END_PROVIDER
subroutine four_idx_dgemm
implicit none
integer :: p,q,r,s,i,j,k,l
double precision, allocatable :: a1(:,:,:,:)
double precision, allocatable :: a2(:,:,:,:)
allocate (a1(ao_num,ao_num,ao_num,ao_num))
print *, 'Getting AOs'
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q,r,s)
do s=1,ao_num
do r=1,ao_num
do q=1,ao_num
call get_ao_two_e_integrals(q,r,s,ao_num,a1(1,q,r,s))
enddo
enddo
enddo
!$OMP END PARALLEL DO
print *, '1st transformation'
! 1st transformation
allocate (a2(ao_num,ao_num,ao_num,mo_num))
call dgemm('T','N', (ao_num*ao_num*ao_num), mo_num, ao_num, 1.d0, a1, ao_num, mo_coef, ao_num, 0.d0, a2, (ao_num*ao_num*ao_num))
! 2nd transformation
print *, '2nd transformation'
deallocate (a1)
allocate (a1(ao_num,ao_num,mo_num,mo_num))
call dgemm('T','N', (ao_num*ao_num*mo_num), mo_num, ao_num, 1.d0, a2, ao_num, mo_coef, ao_num, 0.d0, a1, (ao_num*ao_num*mo_num))
! 3rd transformation
print *, '3rd transformation'
deallocate (a2)
allocate (a2(ao_num,mo_num,mo_num,mo_num))
call dgemm('T','N', (ao_num*mo_num*mo_num), mo_num, ao_num, 1.d0, a1, ao_num, mo_coef, ao_num, 0.d0, a2, (ao_num*mo_num*mo_num))
! 4th transformation
print *, '4th transformation'
deallocate (a1)
allocate (a1(mo_num,mo_num,mo_num,mo_num))
call dgemm('T','N', (mo_num*mo_num*mo_num), mo_num, ao_num, 1.d0, a2, ao_num, mo_coef, ao_num, 0.d0, a1, (mo_num*mo_num*mo_num))
deallocate (a2)
integer :: n_integrals, size_buffer
integer(key_kind) , allocatable :: buffer_i(:)
real(integral_kind), allocatable :: buffer_value(:)
size_buffer = min(ao_num*ao_num*ao_num,16000000)
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l,buffer_value,buffer_i,n_integrals)
allocate ( buffer_i(size_buffer), buffer_value(size_buffer) )
n_integrals = 0
!$OMP DO
do l=1,mo_num
do k=1,mo_num
do j=1,l
do i=1,k
if (abs(a1(i,j,k,l)) < mo_integrals_threshold) then
cycle
endif
n_integrals += 1
buffer_value(n_integrals) = a1(i,j,k,l)
!DIR$ FORCEINLINE
call mo_two_e_integrals_index(i,j,k,l,buffer_i(n_integrals))
if (n_integrals == size_buffer) then
call map_append(mo_integrals_map, buffer_i, buffer_value, n_integrals)
n_integrals = 0
endif
enddo
enddo
enddo
enddo
!$OMP END DO
call map_append(mo_integrals_map, buffer_i, buffer_value, n_integrals)
deallocate(buffer_i, buffer_value)
!$OMP END PARALLEL
deallocate (a1)
call map_unique(mo_integrals_map)
integer*8 :: get_mo_map_size, mo_map_size
mo_map_size = get_mo_map_size()
end subroutine
subroutine add_integrals_to_map(mask_ijkl)
use bitmasks
@ -153,24 +245,26 @@ subroutine add_integrals_to_map(mask_ijkl)
return
endif
size_buffer = min(ao_num*ao_num*ao_num,16000000)
call wall_time(wall_1)
size_buffer = min(ao_num*ao_num*ao_num,8000000)
print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+&
ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core'
double precision :: accu_bis
accu_bis = 0.d0
call wall_time(wall_1)
!$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
!$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
!$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
!$OMP wall_0,thread_num,accu_bis) &
!$OMP wall_0,thread_num) &
!$OMP DEFAULT(NONE) &
!$OMP SHARED(size_buffer,ao_num,mo_num,n_i,n_j,n_k,n_l, &
!$OMP mo_coef_transp, &
!$OMP mo_coef_transp_is_built, list_ijkl, &
!$OMP mo_coef_is_built, wall_1, &
!$OMP mo_coef,mo_integrals_threshold,mo_integrals_map)
thread_num = 0
!$ thread_num = omp_get_thread_num()
n_integrals = 0
wall_0 = wall_1
allocate(two_e_tmp_3(mo_num, n_j, n_k), &
@ -181,8 +275,6 @@ subroutine add_integrals_to_map(mask_ijkl)
buffer_i(size_buffer), &
buffer_value(size_buffer) )
thread_num = 0
!$ thread_num = omp_get_thread_num()
!$OMP DO SCHEDULE(guided)
do l1 = 1,ao_num
two_e_tmp_3 = 0.d0
@ -340,10 +432,10 @@ subroutine add_integrals_to_map(mask_ijkl)
!$OMP END DO NOWAIT
deallocate (two_e_tmp_1,two_e_tmp_2,two_e_tmp_3)
integer :: index_needed
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
real(mo_integrals_threshold,integral_kind))
if (n_integrals > 0) then
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
real(mo_integrals_threshold,integral_kind))
endif
deallocate(buffer_i, buffer_value)
!$OMP END PARALLEL
call map_merge(mo_integrals_map)
@ -433,12 +525,10 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
call wall_time(wall_1)
call cpu_time(cpu_1)
double precision :: accu_bis
accu_bis = 0.d0
!$OMP PARALLEL PRIVATE(m,l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
!$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
!$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
!$OMP wall_0,thread_num,accu_bis) &
!$OMP wall_0,thread_num) &
!$OMP DEFAULT(NONE) &
!$OMP SHARED(size_buffer,ao_num,mo_num,n_i,n_j,n_k, &
!$OMP mo_coef_transp, &
@ -636,8 +726,6 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
!$OMP END DO NOWAIT
deallocate (two_e_tmp_1,two_e_tmp_2,two_e_tmp_3)
integer :: index_needed
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
real(mo_integrals_threshold,integral_kind))
deallocate(buffer_i, buffer_value)