From f2ca86ef604b906c3c10032691ac5e0e0ff83b53 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 26 May 2023 11:48:08 +0200
Subject: [PATCH] Improved cholesky

---
 src/ao_two_e_ints/cholesky.irp.f | 25 +++++++++++++++++++++++--
 src/cipsi/selection.irp.f        |  3 +++
 src/mo_two_e_ints/cholesky.irp.f |  1 +
 3 files changed, 27 insertions(+), 2 deletions(-)

diff --git a/src/ao_two_e_ints/cholesky.irp.f b/src/ao_two_e_ints/cholesky.irp.f
index d4c201aa..5aab12d9 100644
--- a/src/ao_two_e_ints/cholesky.irp.f
+++ b/src/ao_two_e_ints/cholesky.irp.f
@@ -51,8 +51,9 @@ END_PROVIDER
 
  double precision :: integral
  logical, external :: ao_two_e_integral_zero
- !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,j,k,l, integral) SCHEDULE(dynamic)
+ !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l, integral)
  do l=1,ao_num
+  !$OMP DO SCHEDULE(dynamic)
   do j=1,l
    do k=1,ao_num
     do i=1,k
@@ -65,8 +66,28 @@ END_PROVIDER
     enddo
    enddo
   enddo
+  !$OMP END DO NOWAIT
  enddo
- !$OMP END PARALLEL DO
+ !$OMP END PARALLEL
+
+ !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l, integral)
+ do l=1,ao_num
+  !$OMP DO SCHEDULE(dynamic)
+  do j=1,l
+   do k=1,ao_num
+    do i=1,k
+     if (ao_two_e_integral_zero(i,j,k,l)) cycle
+     integral = ao_two_e_integral(i,k,j,l)
+     ao_integrals(i,k,j,l) = integral
+     ao_integrals(k,i,j,l) = integral
+     ao_integrals(i,k,l,j) = integral
+     ao_integrals(k,i,l,j) = integral
+    enddo
+   enddo
+  enddo
+  !$OMP END DO NOWAIT
+ enddo
+ !$OMP END PARALLEL
 
  ! Call Lapack
  cholesky_ao_num = cholesky_ao_num_guess
diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f
index 6f40a809..0705d103 100644
--- a/src/cipsi/selection.irp.f
+++ b/src/cipsi/selection.irp.f
@@ -76,6 +76,8 @@ subroutine select_connected(i_generator,E0,pt2_data,b,subset,csubset)
 
   double precision, allocatable  :: fock_diag_tmp(:,:)
 
+  if (csubset == 0) return
+
   allocate(fock_diag_tmp(2,mo_num+1))
 
   call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
@@ -177,6 +179,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
   monoAdo = .true.
   monoBdo = .true.
 
+  if (csubset == 0) return
 
   do k=1,N_int
     hole    (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))
diff --git a/src/mo_two_e_ints/cholesky.irp.f b/src/mo_two_e_ints/cholesky.irp.f
index 14d3c696..1706b2ec 100644
--- a/src/mo_two_e_ints/cholesky.irp.f
+++ b/src/mo_two_e_ints/cholesky.irp.f
@@ -6,6 +6,7 @@ BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_ao_num
 
  integer :: k
 
+ call set_multiple_levels_omp(.False.)
  !$OMP PARALLEL DO PRIVATE(k)
  do k=1,cholesky_ao_num
   call ao_to_mo(cholesky_ao(1,1,k),ao_num,cholesky_mo(1,1,k),mo_num)