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Super fast cholesky

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This commit is contained in:
Anthony Scemama 2023-07-11 22:31:51 +02:00
parent 9e833cc476
commit 349f956e1c
1 changed files with 30 additions and 62 deletions
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92
src/ao_two_e_ints/cholesky.irp.f
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@ -35,6 +35,7 @@ END_PROVIDER
double precision, allocatable :: D(:), Delta(:,:), Ltmp_p(:,:), Ltmp_q(:,:)
integer, allocatable :: Lset(:), Dset(:), addr(:,:), LDmap(:), DLmap(:)
integer, allocatable :: Lset_rev(:), Dset_rev(:)
logical, allocatable :: computed(:)
integer :: i,j,k,m,p,q, qj, dj, p2, q2
integer :: N, np, nq
@ -158,7 +159,7 @@ END_PROVIDER
! a.
i = i+1
s = 0.1d0
s = 0.01d0
! Inrease s until the arrays fit in memory
do while (.True.)
@ -242,11 +243,14 @@ END_PROVIDER
endif
allocate(computed(nq))
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(m,k,p,q,j)
!$OMP DO
do q=1,nq
Delta(:,q) = 0.d0
computed(q) = .False.
enddo
!$OMP ENDDO NOWAIT
@ -262,64 +266,6 @@ END_PROVIDER
!$OMP END DO NOWAIT
!$OMP BARRIER
!$OMP DO SCHEDULE(dynamic)
do m=1,nq
call omp_set_lock(lock(m))
do k=1,np
! Apply only to (k,m) pairs where k is not in Dset
if (LDmap(k) /= 0) cycle
q = Lset_rev(addr(3,Lset(k)))
if ((0 < q).and.(q < k)) cycle
if (.not.ao_two_e_integral_zero( addr(1,Lset(k)), addr(1,Dset(m)),&
addr(2,Lset(k)), addr(2,Dset(m)) ) ) then
if (do_direct_integrals) then
Delta(k,m) = ao_two_e_integral(addr(1,Lset(k)), addr(2,Lset(k)),&
addr(1,Dset(m)), addr(2,Dset(m)))
else
Delta(k,m) = get_ao_two_e_integral( addr(1,Lset(k)), addr(1,Dset(m)),&
addr(2,Lset(k)), addr(2,Dset(m)), ao_integrals_map)
endif
if (q /= 0) Delta(q,m) = Delta(k,m)
endif
enddo
j = Dset_rev(addr(3,Dset(m)))
if ((0 < j).and.(j < m)) then
call omp_unset_lock(lock(m))
cycle
endif
if ((j /= m).and.(j /= 0)) then
call omp_set_lock(lock(j))
endif
do k=1,nq
! Apply only to (k,m) pairs both in Dset
p = DLmap(k)
q = Lset_rev(addr(3,Dset(k)))
if ((0 < q).and.(q < p)) cycle
if (.not.ao_two_e_integral_zero( addr(1,Dset(k)), addr(1,Dset(m)),&
addr(2,Dset(k)), addr(2,Dset(m)) ) ) then
if (do_direct_integrals) then
Delta(p,m) = ao_two_e_integral(addr(1,Dset(k)), addr(2,Dset(k)),&
addr(1,Dset(m)), addr(2,Dset(m)))
else
Delta(p,m) = get_ao_two_e_integral( addr(1,Dset(k)), addr(1,Dset(m)),&
addr(2,Dset(k)), addr(2,Dset(m)), ao_integrals_map)
endif
if (q /= 0) Delta(q,m) = Delta(p,m)
if (j /= 0) Delta(p,j) = Delta(p,m)
if (q*j /= 0) Delta(q,j) = Delta(p,m)
endif
enddo
call omp_unset_lock(lock(m))
if ((j /= m).and.(j /= 0)) then
call omp_unset_lock(lock(j))
endif
enddo
!$OMP END DO
!$OMP END PARALLEL
if (N>0) then
@ -358,6 +304,27 @@ END_PROVIDER
L(1:ndim, rank) = 0.d0
if (.not.computed(dj)) then
m = dj
!$OMP PARALLEL DO PRIVATE(k) SCHEDULE(guided)
do k=np,1,-1
if (.not.ao_two_e_integral_zero( addr(1,Lset(k)), addr(1,Dset(m)),&
addr(2,Lset(k)), addr(2,Dset(m)) ) ) then
if (do_direct_integrals) then
Delta(k,m) = Delta(k,m) + &
ao_two_e_integral(addr(1,Lset(k)), addr(2,Lset(k)),&
addr(1,Dset(m)), addr(2,Dset(m)))
else
Delta(k,m) = Delta(k,m) + &
get_ao_two_e_integral( addr(1,Lset(k)), addr(1,Dset(m)),&
addr(2,Lset(k)), addr(2,Dset(m)), ao_integrals_map)
endif
endif
enddo
!$OMP END PARALLEL DO
computed(dj) = .True.
endif
iblock = iblock+1
do p=1,np
Ltmp_p(p,iblock) = Delta(p,dj)
@ -398,9 +365,10 @@ END_PROVIDER
print '(I10, 4X, ES12.3)', rank, Qmax
deallocate(Delta, stat=ierr)
deallocate(Ltmp_p, stat=ierr)
deallocate(Ltmp_q, stat=ierr)
deallocate(computed)
deallocate(Delta)
deallocate(Ltmp_p)
deallocate(Ltmp_q)
! i.
N = rank