From 13f2c5d5a9522a63e1644320bb63c5a5a3e23d36 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed, 16 Nov 2016 20:37:13 +0100
Subject: [PATCH] Removed state-following in MRCC

---
 plugins/MRCC_Utils/davidson.irp.f | 68 +++++++++++++++----------------
 1 file changed, 34 insertions(+), 34 deletions(-)

diff --git a/plugins/MRCC_Utils/davidson.irp.f b/plugins/MRCC_Utils/davidson.irp.f
index 8e0af39e..0470960a 100644
--- a/plugins/MRCC_Utils/davidson.irp.f
+++ b/plugins/MRCC_Utils/davidson.irp.f
@@ -784,7 +784,7 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
     if (s2_eig) then
         logical :: state_ok(N_st_diag*davidson_sze_max)
         do k=1,shift2
-          state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
+          state_ok(k) = (dabs(s2(k)-expected_s2) < 1.d0)
         enddo
         do k=1,shift2
           if (.not. state_ok(k)) then
@@ -803,39 +803,39 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
       endif
 
 
-      ! Compute overlap with U_in
-      ! -------------------------
-      
-      integer :: coord(2), order(N_st_diag)
-      overlap = -1.d0
-      do k=1,shift2 
-        do i=1,shift2
-          overlap(k,i) = dabs(y(k,i))
-        enddo
-      enddo
-      do k=1,N_st
-        coord = maxloc(overlap)
-        order( coord(2) )  = coord(1)
-        overlap(coord(1),coord(2)) = -1.d0
-      enddo
-      overlap = y
-      do k=1,N_st
-       l = order(k)
-       if (k /= l) then
-         y(1:shift2,k) = overlap(1:shift2,l)
-       endif
-      enddo
-      do k=1,N_st
-        overlap(k,1) = lambda(k)
-        overlap(k,2) = s2(k)
-      enddo
-      do k=1,N_st
-       l = order(k)
-       if (k /= l) then
-         lambda(k) = overlap(l,1)
-         s2(k) = overlap(l,2)
-       endif
-      enddo
+!      ! Compute overlap with U_in
+!      ! -------------------------
+!      
+!      integer :: coord(2), order(N_st_diag)
+!      overlap = -1.d0
+!      do k=1,shift2 
+!        do i=1,shift2
+!          overlap(k,i) = dabs(y(k,i))
+!        enddo
+!      enddo
+!      do k=1,N_st
+!        coord = maxloc(overlap)
+!        order( coord(2) )  = coord(1)
+!        overlap(coord(1),coord(2)) = -1.d0
+!      enddo
+!      overlap = y
+!      do k=1,N_st
+!       l = order(k)
+!       if (k /= l) then
+!         y(1:shift2,k) = overlap(1:shift2,l)
+!       endif
+!      enddo
+!      do k=1,N_st
+!        overlap(k,1) = lambda(k)
+!        overlap(k,2) = s2(k)
+!      enddo
+!      do k=1,N_st
+!       l = order(k)
+!       if (k /= l) then
+!         lambda(k) = overlap(l,1)
+!         s2(k) = overlap(l,2)
+!       endif
+!      enddo
 
 
       ! Express eigenvectors of h in the determinant basis