From 75a2302e08db9bc87c27d25b4039e52fdbe6304a Mon Sep 17 00:00:00 2001
From: Yann Garniron <yann.garniron@yahoo.fr>
Date: Wed, 25 Nov 2015 05:39:22 +0100
Subject: [PATCH 1/3] lines reversed in slater_rules

---
 src/Determinants/slater_rules.irp.f | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/Determinants/slater_rules.irp.f b/src/Determinants/slater_rules.irp.f
index 46be7c18..6e980402 100644
--- a/src/Determinants/slater_rules.irp.f
+++ b/src/Determinants/slater_rules.irp.f
@@ -1541,8 +1541,8 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
   !$OMP DO SCHEDULE(dynamic)
   do sh=1,shortcut(0)
     do i=shortcut(sh),shortcut(sh+1)-1
-      local_threshold = threshold_davidson - dabs(u_0(org_i))
       org_i = sort_idx(i)
+      local_threshold = threshold_davidson - dabs(u_0(org_i))
       do j=shortcut(sh),i-1
         org_j = sort_idx(j)
         if ( dabs(u_0(org_j)) > local_threshold ) then

From 280d81deedea4807470c4cb2708b54a43129cee7 Mon Sep 17 00:00:00 2001
From: Yann Garniron <yann.garniron@yahoo.fr>
Date: Wed, 2 Dec 2015 11:59:01 +0100
Subject: [PATCH 2/3] bug in MRCC_dress

---
 plugins/MRCC_Utils/mrcc_dress.irp.f | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/plugins/MRCC_Utils/mrcc_dress.irp.f b/plugins/MRCC_Utils/mrcc_dress.irp.f
index 42c8d9d0..c54f73fa 100644
--- a/plugins/MRCC_Utils/mrcc_dress.irp.f
+++ b/plugins/MRCC_Utils/mrcc_dress.irp.f
@@ -273,7 +273,7 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq
   
   
   i_loop : do i=1,N_selected
-    if(is_connected_to(det_buffer(ni,1,i), miniList, Nint, N_miniList)) then
+    if(is_connected_to(det_buffer(1,1,i), miniList, Nint, N_miniList)) then
       cycle
     end if
 !     do j=1,N_miniList

From 27748e81d50003b05052cba47c8385738c52dbf3 Mon Sep 17 00:00:00 2001
From: Yann Garniron <yann.garniron@yahoo.fr>
Date: Wed, 2 Dec 2015 12:25:50 +0100
Subject: [PATCH 3/3] some cleaning in MRCC_dress

---
 plugins/MRCC_Utils/mrcc_dress.irp.f | 61 -----------------------------
 1 file changed, 61 deletions(-)

diff --git a/plugins/MRCC_Utils/mrcc_dress.irp.f b/plugins/MRCC_Utils/mrcc_dress.irp.f
index c54f73fa..5747b174 100644
--- a/plugins/MRCC_Utils/mrcc_dress.irp.f
+++ b/plugins/MRCC_Utils/mrcc_dress.irp.f
@@ -14,54 +14,6 @@ BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_lock, (psi_det_size) ]
 END_PROVIDER
 
 
-! subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullList, N_miniList, Nint)
-!   use bitmasks
-!   implicit none
-!   
-!   integer(bit_kind), intent(in)            :: fullList(Nint, 2, N_fullList)
-!   integer, intent(in)                      :: N_fullList
-!   integer(bit_kind),intent(out)            :: miniList(Nint, 2, N_fullList)
-!   integer,intent(out)                      :: idx_miniList(N_fullList), N_miniList
-!   integer, intent(in)                      :: Nint
-!   integer(bit_kind)                        :: key_mask(Nint, 2)
-!   integer                                  :: ni, i, n_a, n_b, e_a, e_b
-!   
-!   
-!   n_a = 0
-!   n_b = 0
-!   do ni=1,nint
-!     n_a = n_a + popcnt(key_mask(ni,1))
-!     n_b = n_b + popcnt(key_mask(ni,2))
-!   end do
-!   
-!   if(n_a == 0) then
-!     N_miniList = N_fullList
-!     miniList(:,:,:) = fullList(:,:,:)
-!     do i=1,N_fullList
-!       idx_miniList(i) = i
-!     end do
-!     return
-!   end if
-!   
-!   N_miniList = 0
-!   
-!   do i=1,N_fullList
-!     e_a = n_a
-!     e_b = n_b
-!     do ni=1,nint
-!       e_a -= popcnt(iand(fullList(ni, 1, i), key_mask(ni, 1)))
-!       e_b -= popcnt(iand(fullList(ni, 2, i), key_mask(ni, 2)))
-!     end do
-!     
-!     if(e_a + e_b <= 2) then
-!       N_miniList = N_miniList + 1
-!       miniList(:,:,N_miniList) = fullList(:,:,i)
-!       idx_miniList(N_miniList) = i
-!     end if
-!   end do
-! end subroutine
-
-
 subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc,key_mask)
  use bitmasks
  implicit none
@@ -276,19 +228,6 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq
     if(is_connected_to(det_buffer(1,1,i), miniList, Nint, N_miniList)) then
       cycle
     end if
-!     do j=1,N_miniList
-!       nt = 0
-!       do ni=1,Nint
-!         nt += popcnt(xor(miniList(ni,1,j), det_buffer(ni,1,i))) + popcnt(xor(miniList(ni,2,j), det_buffer(ni,2,i)))
-!       end do
-!       if(nt <= 4) then
-!         cycle i_loop
-!       end if
-!     end do
-!     if(connected_to_ref(det_buffer(1,1,i),psi_det_generators,Nint, &
-!        i_generator,N_det_generators) /= 0) then
-!         cycle i_loop
-!     end if
 
     ! Select determinants that are triple or quadruple excitations
     ! from the ref