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Fixed cholesky for tiny thresholds

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This commit is contained in:
Anthony Scemama 2023-07-10 23:32:05 +02:00
parent 44956060e7
commit b4a2e9bd76
1 changed files with 9 additions and 11 deletions
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20
src/ao_two_e_ints/cholesky.irp.f
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@ -134,17 +134,14 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
i = 0
! 5.
do while (Dmax > tau)
do while ( (Dmax > tau).and.(rank < ndim) )
! a.
i = i+1
logical :: memory_ok
memory_ok = .False.
s = 0.1d0
! Inrease s until the arrays fit in memory
do
do
! b.
Dmin = max(s*Dmax,tau)
@ -153,6 +150,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
nq=0
LDmap = 0
DLmap = 0
Dset_rev = 0
do p=1,np
if ( D(Lset(p)) > Dmin ) then
nq = nq+1
@ -180,7 +178,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
print *, 'Not enough memory. Reduce cholesky threshold'
stop -1
endif
enddo
! d., e.
@ -197,11 +195,11 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
do k=1,rank
L(:,k) = L_old(:,k)
enddo
!$OMP END PARALLEL DO
!$OMP END PARALLEL DO
deallocate(L_old)
allocate(Delta(np,nq), stat=ierr)
allocate(Delta(np,nq), stat=ierr)
if (ierr /= 0) then
print *, irp_here, ': allocation failed : (Delta(np,nq))'
stop -1
@ -228,7 +226,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
enddo
!$OMP ENDDO NOWAIT
!$OMP DO
!$OMP DO
do k=1,N
do p=1,np
Ltmp_p(p,k) = L(Lset(p),k)
@ -364,7 +362,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
Ltmp_q(q,iblock) = L(Dset(q), rank)
enddo
!$OMP END DO
!$OMP END PARALLEL
Qmax = D(Dset(1))
@ -381,7 +379,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
deallocate(Ltmp_q, stat=ierr)
! i.
N = N+j
N = rank
! j.
Dmax = D(Lset(1))