From 13785b267c36319925ffa72ebe42399fa932ffae Mon Sep 17 00:00:00 2001
From: eginer <giner.emmanuel@gmail.com>
Date: Fri, 3 May 2024 11:34:30 +0200
Subject: [PATCH 1/2] fixed a bug in src/scf_utils/roothaan_hall_scf.irp.f

---
 .../extra_grid_vector.irp.f                   | 20 +++++++++----------
 .../grid_becke_vector.irp.f                   | 20 +++++++++----------
 src/scf_utils/roothaan_hall_scf.irp.f         |  2 +-
 3 files changed, 21 insertions(+), 21 deletions(-)

diff --git a/src/becke_numerical_grid/extra_grid_vector.irp.f b/src/becke_numerical_grid/extra_grid_vector.irp.f
index 16a52dc6..44fc4435 100644
--- a/src/becke_numerical_grid/extra_grid_vector.irp.f
+++ b/src/becke_numerical_grid/extra_grid_vector.irp.f
@@ -71,16 +71,16 @@ END_PROVIDER
         index_final_points_extra(3,i_count) = j
         index_final_points_extra_reverse(k,i,j) = i_count
 
-        if(final_weight_at_r_vector_extra(i_count) .lt. 0.d0) then
-          print *, ' !!! WARNING !!!'
-          print *, ' negative weight !!!!'
-          print *, i_count, final_weight_at_r_vector_extra(i_count)
-          if(dabs(final_weight_at_r_vector_extra(i_count)) .lt. 1d-10) then
-            final_weight_at_r_vector_extra(i_count) = 0.d0
-          else
-            stop
-          endif
-        endif
+!        if(final_weight_at_r_vector_extra(i_count) .lt. 0.d0) then
+!          print *, ' !!! WARNING !!!'
+!          print *, ' negative weight !!!!'
+!          print *, i_count, final_weight_at_r_vector_extra(i_count)
+!          if(dabs(final_weight_at_r_vector_extra(i_count)) .lt. 1d-10) then
+!            final_weight_at_r_vector_extra(i_count) = 0.d0
+!          else
+!            stop
+!          endif
+!        endif
       enddo
     enddo
   enddo
diff --git a/src/becke_numerical_grid/grid_becke_vector.irp.f b/src/becke_numerical_grid/grid_becke_vector.irp.f
index c35918c3..7097dbb3 100644
--- a/src/becke_numerical_grid/grid_becke_vector.irp.f
+++ b/src/becke_numerical_grid/grid_becke_vector.irp.f
@@ -68,16 +68,16 @@ END_PROVIDER
         index_final_points(3,i_count) = j
         index_final_points_reverse(k,i,j) = i_count
 
-        if(final_weight_at_r_vector(i_count) .lt. 0.d0) then
-          print *, ' !!! WARNING !!!'
-          print *, ' negative weight !!!!'
-          print *, i_count, final_weight_at_r_vector(i_count)
-          if(dabs(final_weight_at_r_vector(i_count)) .lt. 1d-10) then
-            final_weight_at_r_vector(i_count) = 0.d0
-          else
-            stop
-          endif
-        endif 
+!        if(final_weight_at_r_vector(i_count) .lt. 0.d0) then
+!          print *, ' !!! WARNING !!!'
+!          print *, ' negative weight !!!!'
+!          print *, i_count, final_weight_at_r_vector(i_count)
+!          if(dabs(final_weight_at_r_vector(i_count)) .lt. 1d-10) then
+!            final_weight_at_r_vector(i_count) = 0.d0
+!          else
+!            stop
+!          endif
+!        endif 
       enddo
     enddo
   enddo
diff --git a/src/scf_utils/roothaan_hall_scf.irp.f b/src/scf_utils/roothaan_hall_scf.irp.f
index 3f5c8549..e0fe5319 100644
--- a/src/scf_utils/roothaan_hall_scf.irp.f
+++ b/src/scf_utils/roothaan_hall_scf.irp.f
@@ -217,7 +217,7 @@ END_DOC
   do while (i<mo_num)
     j=i
     m=1
-    do while ( (j<mo_num).and.(fock_matrix_diag_mo(j+1)-fock_matrix_diag_mo(i) < 1.d-8) )
+    do while ( (j+1<mo_num).and.(fock_matrix_diag_mo(j+1)-fock_matrix_diag_mo(i) < 1.d-8) )
       j += 1
       m += 1
     enddo

From 7335e29784ec4dd76e1e1b738dc18a2627ceb958 Mon Sep 17 00:00:00 2001
From: eginer <giner.emmanuel@gmail.com>
Date: Mon, 6 May 2024 17:47:48 +0200
Subject: [PATCH 2/2] updated get_fci_tc_conv.sh

---
 scripts/get_fci_tc_conv.sh | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/scripts/get_fci_tc_conv.sh b/scripts/get_fci_tc_conv.sh
index 643f3ac0..f0c99baf 100755
--- a/scripts/get_fci_tc_conv.sh
+++ b/scripts/get_fci_tc_conv.sh
@@ -1,2 +1,2 @@
 file=$1
-grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc
+grep "Ndet,E,E+PT2,pt2_minus,pt2_plus,pt2_abs=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc