From e71d81aaefe0af94fd3020d970a13dc038c05306 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Thu, 4 May 2023 16:37:00 +0200
Subject: [PATCH] Fixed dimensions in cholesky

---
 devel/trexio/export_trexio_routines.irp.f | 27 +++++++++++++----------
 devel/trexio/install                      |  2 +-
 2 files changed, 16 insertions(+), 13 deletions(-)

diff --git a/devel/trexio/export_trexio_routines.irp.f b/devel/trexio/export_trexio_routines.irp.f
index 9d8381f..c983d45 100644
--- a/devel/trexio/export_trexio_routines.irp.f
+++ b/devel/trexio/export_trexio_routines.irp.f
@@ -322,6 +322,9 @@ subroutine export_trexio
 ! Two-e AO integrals - Cholesky
 ! -----------------------------
 
+  integer(4) :: chol_index(3,BUFSIZE)
+  double precision :: chol_buffer(BUFSIZE)
+
   if (export_ao_two_e_ints_cholesky) then
     print *, 'AO two-e integrals Cholesky'
 
@@ -336,12 +339,12 @@ subroutine export_trexio
          integral = cholesky_ao(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
+         chol_buffer(icount) = integral
+         chol_index(1,icount) = i
+         chol_index(2,icount) = j
+         chol_index(3,icount) = k
          if (icount == BUFSIZE) then
-           rc = trexio_write_ao_2e_int_eri_cholesky(f, offset, icount, eri_index, eri_buffer)
+           rc = trexio_write_ao_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
            call trexio_assert(rc, TREXIO_SUCCESS)
            offset += icount
            icount = 0_8
@@ -351,7 +354,7 @@ subroutine export_trexio
     end do
 
     if (icount > 0_8) then
-      rc = trexio_write_ao_2e_int_eri_cholesky(f, offset, icount, eri_index, eri_buffer)
+      rc = trexio_write_ao_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
       call trexio_assert(rc, TREXIO_SUCCESS)
     end if
   end if
@@ -459,12 +462,12 @@ subroutine export_trexio
          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
+         chol_buffer(icount) = integral
+         chol_index(1,icount) = i
+         chol_index(2,icount) = j
+         chol_index(3,icount) = k
          if (icount == BUFSIZE) then
-           rc = trexio_write_mo_2e_int_eri_cholesky(f, offset, icount, eri_index, eri_buffer)
+           rc = trexio_write_mo_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
            call trexio_assert(rc, TREXIO_SUCCESS)
            offset += icount
            icount = 0_8
@@ -474,7 +477,7 @@ subroutine export_trexio
     end do
 
     if (icount > 0_8) then
-      rc = trexio_write_mo_2e_int_eri_cholesky(f, offset, icount, eri_index, eri_buffer)
+      rc = trexio_write_mo_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
       call trexio_assert(rc, TREXIO_SUCCESS)
     end if
   end if
diff --git a/devel/trexio/install b/devel/trexio/install
index edc5e26..4f967c9 100755
--- a/devel/trexio/install
+++ b/devel/trexio/install
@@ -16,7 +16,7 @@ scripts_list="qp_import_trexio.py"
 # ${QP_ROOT}/scripts/ directory.
 for i in $scripts_list
 do
-  find ${QP_ROOT}/scripts/$i -type l -delete
+  find ${QP_ROOT}/scripts/$i -type l -delete 2> /dev/null
 done
 
 # Create symlink in scripts