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Accelerate Cholesky CCSD

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This commit is contained in:
Anthony Scemama 2023-07-04 23:43:26 +02:00
parent 0242e9c376
commit 119779595a
2 changed files with 76 additions and 28 deletions
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13
src/ccsd/ccsd_space_orb_sub.irp.f
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@ -1549,19 +1549,12 @@ subroutine compute_B1_gam(nO,nV,t1,t2,B1,gam)
double precision, allocatable :: X_vvvo(:,:,:), Y_vvvv(:,:,:)
allocate(X_vvvo(nV,nV,nO), Y_vvvv(nV,nV,nV))
! ! B1(a,b,beta,gam) = cc_space_v_vvvv(a,b,beta,gam)
call gen_v_space(cc_nVa,cc_nVa,cc_nVa,1, cc_list_vir,cc_list_vir,cc_list_vir,(/ gam /), B1)
!$omp parallel &
!$omp shared(nO,nV,B1,cc_space_v_vvvv,cc_space_v_vvov,X_vvvo,gam) &
!$omp private(a,b,beta) &
!$omp default(none)
!$omp do
do beta = 1, nV
do b = 1, nV
do a = 1, nV
B1(a,b,beta) = cc_space_v_vvvv(a,b,beta,gam)
enddo
enddo
enddo
!$omp end do nowait
do i = 1, nO
!$omp do
do b = 1, nV
@ -1569,7 +1562,7 @@ subroutine compute_B1_gam(nO,nV,t1,t2,B1,gam)
X_vvvo(a,b,i) = cc_space_v_vvov(a,b,i,gam)
enddo
enddo
!$omp end do nowait
!$omp end do
enddo
!$omp end parallel

91
src/utils_cc/mo_integrals_cc.irp.f
View File

@ -48,33 +48,87 @@ subroutine gen_v_space(n1,n2,n3,n4,list1,list2,list3,list4,v)
integer :: i1,i2,i3,i4,idx1,idx2,idx3,idx4,k
if (do_ao_cholesky) then
double precision, allocatable :: buffer(:,:,:)
!$OMP PARALLEL &
!$OMP SHARED(n1,n2,n3,n4,list1,list2,list3,list4,v,mo_num,cholesky_mo_transp,cholesky_ao_num) &
!$OMP PRIVATE(i1,i2,i3,i4,idx1,idx2,idx3,idx4,k,buffer)&
!$OMP DEFAULT(NONE)
allocate(buffer(mo_num,mo_num,mo_num))
double precision, allocatable :: buffer(:,:,:,:)
double precision, allocatable :: v1(:,:,:), v2(:,:,:)
allocate(v1(cholesky_ao_num,n1,n3), v2(cholesky_ao_num,n2,n4))
allocate(buffer(n1,n3,n2,n4))
!$OMP PARALLEL PRIVATE(i1,i2,i3,i4,idx1,idx2,idx3,idx4,k)
!$OMP DO
do i4 = 1, n4
idx4 = list4(i4)
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,idx4), cholesky_ao_num, 0.d0, buffer, mo_num*mo_num)
do i2 = 1, n2
idx2 = list2(i2)
do i3 = 1, n3
do i3=1,n3
idx3 = list3(i3)
do i1 = 1, n1
do i1=1,n1
idx1 = list1(i1)
v(i1,i2,i3,i4) = buffer(idx1,idx3,idx2)
do k=1,cholesky_ao_num
v1(k,i1,i3) = cholesky_mo_transp(k,idx1,idx3)
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP DO
do i4=1,n4
idx4 = list4(i4)
do i2=1,n2
idx2 = list2(i2)
do k=1,cholesky_ao_num
v2(k,i2,i4) = cholesky_mo_transp(k,idx2,idx4)
enddo
!$OMP END DO
deallocate(buffer)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP BARRIER
!$OMP END PARALLEL
call dgemm('T','N', n1*n3, n2*n4, cholesky_ao_num, 1.d0, &
v1, cholesky_ao_num, &
v2, cholesky_ao_num, 0.d0, buffer, n1*n3)
deallocate(v1,v2)
!$OMP PARALLEL DO PRIVATE(i1,i2,i3,i4)
do i4 = 1, n4
do i3 = 1, n3
do i2 = 1, n2
do i1 = 1, n1
v(i1,i2,i3,i4) = buffer(i1,i3,i2,i4)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
! !$OMP PARALLEL &
! !$OMP SHARED(n1,n2,n3,n4,list1,list2,list3,list4,v,cholesky_mo_transp,cholesky_ao_num,v1) &
! !$OMP PRIVATE(i1,i2,i3,i4,idx1,idx2,idx3,idx4,k,buffer,v2)&
! !$OMP DEFAULT(NONE)
! allocate(buffer(n1,n3,n2), v2(cholesky_ao_num,n2))
! !$OMP DO
! do i4 = 1, n4
! idx4 = list4(i4)
! do i2=1,n2
! idx2 = list2(i2)
! do k=1,cholesky_ao_num
! v2(k,i2) = cholesky_mo_transp(k,idx2,idx4)
! enddo
! enddo
! call dgemm('T','N', n1*n3, n2, cholesky_ao_num, 1.d0, &
! v1, cholesky_ao_num, &
! v2, cholesky_ao_num, 0.d0, buffer, n1*n3)
! do i3 = 1, n3
! do i2 = 1, n2
! do i1 = 1, n1
! v(i1,i2,i3,i4) = buffer(i1,i3,i2)
! enddo
! enddo
! enddo
! enddo
! !$OMP END DO
! deallocate(buffer, v2)
! !$OMP END PARALLEL
! deallocate(v1)
else
double precision :: get_two_e_integral
@ -112,6 +166,7 @@ BEGIN_PROVIDER [double precision, cc_space_v, (mo_num,mo_num,mo_num,mo_num)]
if (do_ao_cholesky) then
integer :: i1,i2,i3,i4
double precision, allocatable :: buffer(:,:,:)
call set_multiple_levels_omp(.False.)
!$OMP PARALLEL &
!$OMP SHARED(cc_space_v,mo_num,cholesky_mo_transp,cholesky_ao_num) &
!$OMP PRIVATE(i1,i2,i3,i4,k,buffer)&