From d102c0f54f222b4ccbcc242951686f42da9e42c2 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 27 Jan 2025 13:29:42 +0100
Subject: [PATCH] Fix Cholesky H2O 6-31G

---
 src/ao_two_e_ints/cholesky.irp.f | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/src/ao_two_e_ints/cholesky.irp.f b/src/ao_two_e_ints/cholesky.irp.f
index 69b18900..3178a5f1 100644
--- a/src/ao_two_e_ints/cholesky.irp.f
+++ b/src/ao_two_e_ints/cholesky.irp.f
@@ -194,14 +194,11 @@ END_PROVIDER
          + (np+1)*memory_of_double(block_size)   ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size)
 
 !     call check_mem(mem)
-
      ! 5.
      do while ( (Dmax > tau).and.(np > 0) )
        ! a.
        i = i+1
 
-
-
        block_size = max(N,24)
 
        ! Determine nq so that Delta fits in memory
@@ -308,6 +305,8 @@ END_PROVIDER
          Qmax = max(Qmax, D(Dset(q)))
        enddo
 
+       if (Qmax <= Dmin) exit
+
        ! g.
 
        iblock = 0