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Symmetry in cholesky

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This commit is contained in:
Anthony Scemama 2023-07-05 02:40:59 +02:00
parent 94b1ae138b
commit 0132eb87fe
1 changed files with 45 additions and 19 deletions
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64
src/ao_two_e_ints/cholesky.irp.f
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@ -29,7 +29,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
double precision, pointer :: L(:,:), L_old(:,:)
double precision, parameter :: s = 3.d-2
double precision, parameter :: s = 1.d-1
double precision, parameter :: dscale = 1.d0
double precision, allocatable :: D(:), Delta(:,:), Ltmp_p(:,:), Ltmp_q(:,:)
@ -45,6 +45,8 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
integer :: block_size, iblock, ierr
integer(omp_lock_kind), allocatable :: lock(:)
PROVIDE ao_two_e_integrals_in_map
deallocate(cholesky_ao)
@ -66,8 +68,11 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
rank = 0
allocate( D(ndim), Lset(ndim), LDmap(ndim), DLmap(ndim), Dset(ndim) )
allocate( Lset_rev(ndim), Dset_rev(ndim) )
allocate( Lset_rev(ndim), Dset_rev(ndim), lock(ndim) )
allocate( addr(3,ndim) )
do k=1,ndim
call omp_init_lock(lock(k))
enddo
! 1.
k=0
@ -113,7 +118,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
i = i+1
! b.
Dmin = max(s*Dmax, tau)
Dmin = max(s*Dmax,tau)
! c.
nq=0
@ -165,7 +170,9 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
stop -1
endif
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(m,k,p,q)
Delta(:,:) = 0.d0
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(m,k,p,q,j)
!$OMP DO
do k=1,N
@ -181,20 +188,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
!$OMP DO SCHEDULE(dynamic,8)
do m=1,nq
Delta(:,m) = 0.d0
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
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)
Delta(q,m) = Delta(p,m)
endif
enddo
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
@ -204,9 +198,37 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
addr(2,Lset(k)), addr(2,Dset(m)) ) ) then
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)
Delta(q,m) = Delta(k,m)
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
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)
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
@ -313,6 +335,10 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
enddo
do k=1,ndim
call omp_destroy_lock(lock(k))
enddo
allocate(cholesky_ao(ao_num,ao_num,rank))
call dcopy(ndim*rank, L, 1, cholesky_ao, 1)
deallocate(L)