From 81628a6ae0f67f61d1411f75c39f715c28cecfc2 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed, 2 Sep 2020 10:47:29 +0200
Subject: [PATCH] Printing overlap

---
 src/cipsi/pt2_stoch_routines.irp.f | 15 ++++++++++++---
 src/cipsi/selection.irp.f          | 16 ++++++++--------
 2 files changed, 20 insertions(+), 11 deletions(-)

diff --git a/src/cipsi/pt2_stoch_routines.irp.f b/src/cipsi/pt2_stoch_routines.irp.f
index f268430f..f0bd8847 100644
--- a/src/cipsi/pt2_stoch_routines.irp.f
+++ b/src/cipsi/pt2_stoch_routines.irp.f
@@ -314,9 +314,18 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
 
       print '(A)', '========== ================= =========== =============== =============== ================='
 
-    pt2_overlap(:,pt2_stoch_istate) = pt2_data % overlap(:,pt2_stoch_istate)
-print *, 'Overlap'
+    do k=1,N_states
+      pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate)
+    enddo
+!    ! The overlap is not exactly zero because of the guiding function.
+!    ! Remove the bias
+!    do k=1,pt2_stoch_istate-1
+!      pt2_overlap(k,pt2_stoch_istate) -= pt2_data % overlap(k,pt2_stoch_istate)
+!    enddo
+print *, 'Overlap before orthogonalization'
 print *, pt2_overlap(:,pt2_stoch_istate)
+print *, 'Overlap after orthogonalization'
+print *, pt2_overlap(pt2_stoch_istate,:)
 print *, '-------'
     SOFT_TOUCH pt2_overlap
 
@@ -520,7 +529,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_
 
           if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then
             time1 = time
-            print '(G10.3, 2X, F16.10, 2X, G10.3, 2X, G14.6, 2X, G14.6, 2X, F10.4, A10)', c, avg+E, eqt, avg2, avg3(pt2_stoch_istate), time-time0, ''
+            print '(G10.3, 2X, F16.10, 2X, G10.3, 2X, G14.6, 2X, G14.6, 2X, F10.4)', c, avg+E, eqt, avg2, avg3(pt2_stoch_istate), time-time0
             if (stop_now .or. (                                      &
                   (do_exit .and. (dabs(pt2_data_err % pt2(pt2_stoch_istate)) /    &
                   (1.d-20 + dabs(pt2_data % pt2(pt2_stoch_istate)) ) <= relative_error))) ) then
diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f
index 9390a9bf..071d9294 100644
--- a/src/cipsi/selection.irp.f
+++ b/src/cipsi/selection.irp.f
@@ -780,17 +780,17 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
         endif
       enddo
 
-      do istate=1,N_states
-        do jstate=1,N_states
-          pt2_data % overlap(jstate,istate) += coef(jstate) * coef(istate)
-        enddo
-      enddo
-
       ! Gram-Schmidt using input overlap matrix
       do istate=1,N_states
         do jstate=1,istate-1
-          if ( (pt2_overlap(istate,jstate) == 0.d0).or.(pt2_overlap(jstate,jstate) == 0.d0) ) cycle
-          coef(istate) = coef(istate) - pt2_overlap(istate,jstate)/pt2_overlap(jstate,jstate) * coef(jstate)
+          if ( (pt2_overlap(jstate,istate) == 0.d0).or.(pt2_overlap(jstate,jstate) == 0.d0) ) cycle
+          coef(istate) = coef(istate) - pt2_overlap(jstate,istate)/pt2_overlap(jstate,jstate) * coef(jstate)
+        enddo
+      enddo
+
+      do istate=1, N_states
+        do jstate=1,N_states
+          pt2_data % overlap(jstate,istate) += coef(jstate) * coef(istate)
         enddo
       enddo