From 5fd6574601bd398c13180deee678e80690b523fb Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Thu, 4 May 2023 15:54:46 +0200
Subject: [PATCH] Cholesky MOs in TREXIO

---
 devel/trexio/export_trexio_routines.irp.f | 46 +++++++++++------------
 1 file changed, 21 insertions(+), 25 deletions(-)

diff --git a/devel/trexio/export_trexio_routines.irp.f b/devel/trexio/export_trexio_routines.irp.f
index b226ce4..9d8381f 100644
--- a/devel/trexio/export_trexio_routines.irp.f
+++ b/devel/trexio/export_trexio_routines.irp.f
@@ -447,43 +447,39 @@ subroutine export_trexio
 
   if (export_mo_two_e_ints_cholesky) then
     print *, 'MO two-e integrals Cholesky'
-    PROVIDE mo_two_e_integrals_in_map
+
+    rc = trexio_write_mo_2e_int_eri_cholesky_num(f, cholesky_ao_num)
+    call trexio_assert(rc, TREXIO_SUCCESS)
 
     icount = 0_8
     offset = 0_8
-    do l=1,mo_num
-      do k=1,mo_num
-        do j=l,mo_num
-          do i=k,mo_num
-            if (i==j .and. k<l) cycle
-            if (i<j) cycle
-            integral = mo_two_e_integral(i,j,k,l)
-            if (integral == 0.d0) cycle
-            icount += 1_8
-            eri_buffer(icount) = integral
-            eri_index(1,icount) = i
-            eri_index(2,icount) = j
-            eri_index(3,icount) = k
-            eri_index(4,icount) = l
-            if (icount == BUFSIZE) then
-              rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
-              call trexio_assert(rc, TREXIO_SUCCESS)
-              offset += icount
-              icount = 0_8
-            end if
-          end do
-        end do
+    do k=1,cholesky_ao_num
+     do j=1,mo_num
+      do i=1,mo_num
+         integral = cholesky_mo(i,j,k)
+         if (integral == 0.d0) cycle
+         icount += 1_8
+         eri_buffer(icount) = integral
+         eri_index(1,icount) = i
+         eri_index(2,icount) = j
+         eri_index(3,icount) = k
+         if (icount == BUFSIZE) then
+           rc = trexio_write_mo_2e_int_eri_cholesky(f, offset, icount, eri_index, eri_buffer)
+           call trexio_assert(rc, TREXIO_SUCCESS)
+           offset += icount
+           icount = 0_8
+         end if
       end do
+     end do
     end do
 
     if (icount > 0_8) then
-      rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
+      rc = trexio_write_mo_2e_int_eri_cholesky(f, offset, icount, eri_index, eri_buffer)
       call trexio_assert(rc, TREXIO_SUCCESS)
     end if
   end if
 
 
-
 ! One-e RDM
 ! ---------