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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 i = 0
! 5. ! 5.
do while (Dmax > tau) do while ( (Dmax > tau).and.(rank < ndim) )
! a. ! a.
i = i+1 i = i+1
logical :: memory_ok
memory_ok = .False.
s = 0.1d0 s = 0.1d0
! Inrease s until the arrays fit in memory ! Inrease s until the arrays fit in memory
do do
! b. ! b.
Dmin = max(s*Dmax,tau) Dmin = max(s*Dmax,tau)
@ -153,6 +150,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
nq=0 nq=0
LDmap = 0 LDmap = 0
DLmap = 0 DLmap = 0
Dset_rev = 0
do p=1,np do p=1,np
if ( D(Lset(p)) > Dmin ) then if ( D(Lset(p)) > Dmin ) then
nq = nq+1 nq = nq+1
@ -180,7 +178,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
print *, 'Not enough memory. Reduce cholesky threshold' print *, 'Not enough memory. Reduce cholesky threshold'
stop -1 stop -1
endif endif
enddo enddo
! d., e. ! d., e.
@ -197,11 +195,11 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
do k=1,rank do k=1,rank
L(:,k) = L_old(:,k) L(:,k) = L_old(:,k)
enddo enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
deallocate(L_old) deallocate(L_old)
allocate(Delta(np,nq), stat=ierr) allocate(Delta(np,nq), stat=ierr)
if (ierr /= 0) then if (ierr /= 0) then
print *, irp_here, ': allocation failed : (Delta(np,nq))' print *, irp_here, ': allocation failed : (Delta(np,nq))'
stop -1 stop -1
@ -228,7 +226,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
enddo enddo
!$OMP ENDDO NOWAIT !$OMP ENDDO NOWAIT
!$OMP DO !$OMP DO
do k=1,N do k=1,N
do p=1,np do p=1,np
Ltmp_p(p,k) = L(Lset(p),k) 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) Ltmp_q(q,iblock) = L(Dset(q), rank)
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
Qmax = D(Dset(1)) Qmax = D(Dset(1))
@ -381,7 +379,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
deallocate(Ltmp_q, stat=ierr) deallocate(Ltmp_q, stat=ierr)
! i. ! i.
N = N+j N = rank
! j. ! j.
Dmax = D(Lset(1)) Dmax = D(Lset(1))