From 1e390d83574392887c6e3890b9f860c98cd66904 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue, 11 Jul 2023 23:50:31 +0200
Subject: [PATCH] Reduce memory

---
 src/ao_two_e_ints/cholesky.irp.f  | 25 ++-----------------------
 src/ccsd/ccsd_space_orb_sub.irp.f |  7 +++++++
 2 files changed, 9 insertions(+), 23 deletions(-)

diff --git a/src/ao_two_e_ints/cholesky.irp.f b/src/ao_two_e_ints/cholesky.irp.f
index 7d02d27f..175ccf6e 100644
--- a/src/ao_two_e_ints/cholesky.irp.f
+++ b/src/ao_two_e_ints/cholesky.irp.f
@@ -33,8 +33,7 @@ END_PROVIDER
    double precision, parameter    :: dscale = 1.d0
    
    double precision, allocatable  :: D(:), Delta(:,:), Ltmp_p(:,:), Ltmp_q(:,:)
-   integer, allocatable           :: Lset(:), Dset(:), addr(:,:), LDmap(:), DLmap(:)
-   integer, allocatable           :: Lset_rev(:), Dset_rev(:)
+   integer, allocatable           :: Lset(:), Dset(:), addr(:,:)
    logical, allocatable           :: computed(:)
    
    integer                        :: i,j,k,m,p,q, qj, dj, p2, q2
@@ -47,8 +46,6 @@ END_PROVIDER
    double precision, external     :: ao_two_e_integral
    integer                        :: block_size, iblock, ierr
    
-   integer(omp_lock_kind), allocatable :: lock(:)
-   
    double precision               :: mem
    double precision, external     :: memory_of_double, memory_of_int
    
@@ -100,12 +97,8 @@ END_PROVIDER
      
      rank = 0
      
-     allocate( D(ndim), Lset(ndim), LDmap(ndim), DLmap(ndim), Dset(ndim) )
-     allocate( Lset_rev(ndim), Dset_rev(ndim), lock(ndim) )
+     allocate( D(ndim), Lset(ndim), Dset(ndim) )
      allocate( addr(3,ndim) )
-     do k=1,ndim
-       call omp_init_lock(lock(k))
-     enddo
      
      ! 1.
      k=0
@@ -139,12 +132,10 @@ END_PROVIDER
      
      ! 2.
      np=0
-     Lset_rev = 0
      do p=1,ndim
        if ( dscale*dscale*Dmax*D(p) > tau*tau ) then
          np = np+1
          Lset(np) = p
-         Lset_rev(p) = np
        endif
      enddo
      
@@ -169,16 +160,10 @@ END_PROVIDER
          
          ! c.
          nq=0
-         LDmap = 0
-         DLmap = 0
-         Dset_rev = 0
          do p=1,np
            if ( D(Lset(p)) > Dmin ) then
              nq = nq+1
              Dset(nq) = Lset(p)
-             Dset_rev(Dset(nq)) = nq
-             LDmap(p) = nq
-             DLmap(nq) = p
            endif
          enddo
          
@@ -380,21 +365,15 @@ END_PROVIDER
        enddo
        
        np=0
-       Lset_rev = 0
        do p=1,ndim
          if ( dscale*dscale*Dmax*D(p) > tau*tau ) then
            np = np+1
            Lset(np) = p
-           Lset_rev(p) = np
          endif
        enddo
        
      enddo
      
-     do k=1,ndim
-       call omp_destroy_lock(lock(k))
-     enddo
-     
      allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr)
      if (ierr /= 0) then
        call print_memory_usage()
diff --git a/src/ccsd/ccsd_space_orb_sub.irp.f b/src/ccsd/ccsd_space_orb_sub.irp.f
index f97514cd..b48ca7da 100644
--- a/src/ccsd/ccsd_space_orb_sub.irp.f
+++ b/src/ccsd/ccsd_space_orb_sub.irp.f
@@ -18,6 +18,13 @@ subroutine run_ccsd_space_orb
   integer(bit_kind)             :: det(N_int,2)
   integer                       :: nO, nV, nOa, nVa
 
+  if (do_ao_cholesky) then
+    PROVIDE cholesky_mo_transp
+    FREE cholesky_ao
+  else
+    PROVIDE mo_two_e_integrals_in_map
+  endif
+
   det = psi_det(:,:,cc_ref)
   print*,'Reference determinant:'
   call print_det(det,N_int)