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Super fast cholesky
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9e833cc476
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@ -35,6 +35,7 @@ END_PROVIDER
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double precision, allocatable :: D(:), Delta(:,:), Ltmp_p(:,:), Ltmp_q(:,:)
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double precision, allocatable :: D(:), Delta(:,:), Ltmp_p(:,:), Ltmp_q(:,:)
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integer, allocatable :: Lset(:), Dset(:), addr(:,:), LDmap(:), DLmap(:)
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integer, allocatable :: Lset(:), Dset(:), addr(:,:), LDmap(:), DLmap(:)
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integer, allocatable :: Lset_rev(:), Dset_rev(:)
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integer, allocatable :: Lset_rev(:), Dset_rev(:)
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logical, allocatable :: computed(:)
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integer :: i,j,k,m,p,q, qj, dj, p2, q2
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integer :: i,j,k,m,p,q, qj, dj, p2, q2
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integer :: N, np, nq
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integer :: N, np, nq
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@ -158,7 +159,7 @@ END_PROVIDER
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! a.
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! a.
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i = i+1
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i = i+1
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s = 0.1d0
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s = 0.01d0
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! Inrease s until the arrays fit in memory
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! Inrease s until the arrays fit in memory
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do while (.True.)
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do while (.True.)
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@ -242,11 +243,14 @@ END_PROVIDER
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endif
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endif
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allocate(computed(nq))
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!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(m,k,p,q,j)
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!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(m,k,p,q,j)
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!$OMP DO
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!$OMP DO
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do q=1,nq
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do q=1,nq
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Delta(:,q) = 0.d0
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Delta(:,q) = 0.d0
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computed(q) = .False.
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enddo
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enddo
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!$OMP ENDDO NOWAIT
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!$OMP ENDDO NOWAIT
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@ -262,64 +266,6 @@ END_PROVIDER
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!$OMP END DO NOWAIT
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!$OMP END DO NOWAIT
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!$OMP BARRIER
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!$OMP BARRIER
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!$OMP DO SCHEDULE(dynamic)
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do m=1,nq
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call omp_set_lock(lock(m))
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do k=1,np
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! Apply only to (k,m) pairs where k is not in Dset
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if (LDmap(k) /= 0) cycle
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q = Lset_rev(addr(3,Lset(k)))
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if ((0 < q).and.(q < k)) cycle
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if (.not.ao_two_e_integral_zero( addr(1,Lset(k)), addr(1,Dset(m)),&
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addr(2,Lset(k)), addr(2,Dset(m)) ) ) then
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if (do_direct_integrals) then
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Delta(k,m) = ao_two_e_integral(addr(1,Lset(k)), addr(2,Lset(k)),&
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addr(1,Dset(m)), addr(2,Dset(m)))
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else
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Delta(k,m) = get_ao_two_e_integral( addr(1,Lset(k)), addr(1,Dset(m)),&
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addr(2,Lset(k)), addr(2,Dset(m)), ao_integrals_map)
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endif
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if (q /= 0) Delta(q,m) = Delta(k,m)
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endif
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enddo
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j = Dset_rev(addr(3,Dset(m)))
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if ((0 < j).and.(j < m)) then
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call omp_unset_lock(lock(m))
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cycle
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endif
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if ((j /= m).and.(j /= 0)) then
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call omp_set_lock(lock(j))
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endif
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do k=1,nq
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! Apply only to (k,m) pairs both in Dset
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p = DLmap(k)
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q = Lset_rev(addr(3,Dset(k)))
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if ((0 < q).and.(q < p)) cycle
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if (.not.ao_two_e_integral_zero( addr(1,Dset(k)), addr(1,Dset(m)),&
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addr(2,Dset(k)), addr(2,Dset(m)) ) ) then
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if (do_direct_integrals) then
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Delta(p,m) = ao_two_e_integral(addr(1,Dset(k)), addr(2,Dset(k)),&
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addr(1,Dset(m)), addr(2,Dset(m)))
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else
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Delta(p,m) = get_ao_two_e_integral( addr(1,Dset(k)), addr(1,Dset(m)),&
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addr(2,Dset(k)), addr(2,Dset(m)), ao_integrals_map)
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endif
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if (q /= 0) Delta(q,m) = Delta(p,m)
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if (j /= 0) Delta(p,j) = Delta(p,m)
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if (q*j /= 0) Delta(q,j) = Delta(p,m)
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endif
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enddo
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call omp_unset_lock(lock(m))
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if ((j /= m).and.(j /= 0)) then
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call omp_unset_lock(lock(j))
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endif
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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!$OMP END PARALLEL
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if (N>0) then
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if (N>0) then
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@ -358,6 +304,27 @@ END_PROVIDER
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L(1:ndim, rank) = 0.d0
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L(1:ndim, rank) = 0.d0
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if (.not.computed(dj)) then
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m = dj
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!$OMP PARALLEL DO PRIVATE(k) SCHEDULE(guided)
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do k=np,1,-1
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if (.not.ao_two_e_integral_zero( addr(1,Lset(k)), addr(1,Dset(m)),&
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addr(2,Lset(k)), addr(2,Dset(m)) ) ) then
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if (do_direct_integrals) then
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Delta(k,m) = Delta(k,m) + &
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ao_two_e_integral(addr(1,Lset(k)), addr(2,Lset(k)),&
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addr(1,Dset(m)), addr(2,Dset(m)))
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else
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Delta(k,m) = Delta(k,m) + &
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get_ao_two_e_integral( addr(1,Lset(k)), addr(1,Dset(m)),&
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addr(2,Lset(k)), addr(2,Dset(m)), ao_integrals_map)
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endif
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endif
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enddo
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!$OMP END PARALLEL DO
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computed(dj) = .True.
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endif
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iblock = iblock+1
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iblock = iblock+1
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do p=1,np
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do p=1,np
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Ltmp_p(p,iblock) = Delta(p,dj)
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Ltmp_p(p,iblock) = Delta(p,dj)
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@ -398,9 +365,10 @@ END_PROVIDER
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print '(I10, 4X, ES12.3)', rank, Qmax
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print '(I10, 4X, ES12.3)', rank, Qmax
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deallocate(Delta, stat=ierr)
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deallocate(computed)
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deallocate(Ltmp_p, stat=ierr)
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deallocate(Delta)
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deallocate(Ltmp_q, stat=ierr)
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deallocate(Ltmp_p)
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deallocate(Ltmp_q)
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! i.
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! i.
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N = rank
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N = rank
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