From fd7825ea742163b80950c8495996e4b871c95c83 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Thu, 3 Sep 2020 16:16:16 +0200
Subject: [PATCH] Changed default weight_selection to 1

---
 src/cipsi/pt2_stoch_routines.irp.f | 15 +++++++++++----
 src/cipsi/selection.irp.f          | 23 ++++++++++++++++++-----
 src/determinants/EZFIO.cfg         |  2 +-
 3 files changed, 30 insertions(+), 10 deletions(-)

diff --git a/src/cipsi/pt2_stoch_routines.irp.f b/src/cipsi/pt2_stoch_routines.irp.f
index f0bd8847..faced03a 100644
--- a/src/cipsi/pt2_stoch_routines.irp.f
+++ b/src/cipsi/pt2_stoch_routines.irp.f
@@ -287,9 +287,9 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
       call omp_set_nested(.false.)
 
 
-      print '(A)', '========== ================= =========== =============== =============== ================='
-      print '(A)', ' Samples        Energy        Stat. Err     Variance          Norm^2        Seconds      '
-      print '(A)', '========== ================= =========== =============== =============== ================='
+      print '(A)', '========== ======================= ========= ========== ========== ========== ========== '
+      print '(A)', ' Samples          Energy                Variance               Norm^2          Seconds'
+      print '(A)', '========== ======================= ==================== ===================== =========='
 
       PROVIDE global_selection_buffer
 
@@ -529,7 +529,14 @@ 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)', c, avg+E, eqt, avg2, avg3(pt2_stoch_istate), time-time0
+            print '(I10, X, F11.7, X, G10.3, X, G10.3, X, G10.3, X, G10.3, X, G10.3, X, F10.4)', c, &
+              pt2_data     % pt2(pt2_stoch_istate) +E, &
+              pt2_data_err % pt2(pt2_stoch_istate), &
+              pt2_data     % variance(pt2_stoch_istate), &
+              pt2_data_err % variance(pt2_stoch_istate), &
+              pt2_data     % overlap(pt2_stoch_istate,pt2_stoch_istate), &
+              pt2_data_err % overlap(pt2_stoch_istate,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 22d737a1..e599737c 100644
--- a/src/cipsi/selection.irp.f
+++ b/src/cipsi/selection.irp.f
@@ -683,7 +683,12 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
   double precision, allocatable :: values(:)
   integer, allocatable          :: keys(:,:)
   integer                       :: nkeys
-
+  double precision :: s_weight(N_states,N_states)
+  do jstate=1,N_states
+    do istate=1,N_states
+      s_weight(istate,jstate) = dsqrt(selection_weight(istate)*selection_weight(jstate))
+    enddo
+  enddo
 
   if(sp == 3) then
     s1 = 1
@@ -829,17 +834,25 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
 
           case(5)
             ! Variance selection
-            w = w - alpha_h_psi * alpha_h_psi * selection_weight(istate)
+            w = w - alpha_h_psi * alpha_h_psi * s_weight(istate,istate)
+            do jstate=1,N_states
+              if (istate == jstate) cycle
+              w = w + alpha_h_psi*mat(jstate,p1,p2) * s_weight(istate,jstate)
+            enddo
 
           case(6)
-            w = w - coef(istate) * coef(istate) * selection_weight(istate)
+            w = w - coef(istate) * coef(istate) * s_weight(istate,istate)
+            do jstate=1,N_states
+              if (istate == jstate) cycle
+              w = w + coef(istate)*coef(jstate) * s_weight(istate,jstate)
+            enddo
 
           case default
             ! Energy selection
-            w = w + e_pert(istate) * selection_weight(istate)
+            w = w + e_pert(istate) * s_weight(istate,istate)
             do jstate=1,N_states
               if (istate == jstate) cycle
-              w = w - dabs(X(istate))*X(jstate) * sqrt(selection_weight(istate)*selection_weight(jstate))
+              w = w - dabs(X(istate))*X(jstate) * s_weight(istate,jstate)
             enddo
 
         end select
diff --git a/src/determinants/EZFIO.cfg b/src/determinants/EZFIO.cfg
index ef00080b..662c6fbb 100644
--- a/src/determinants/EZFIO.cfg
+++ b/src/determinants/EZFIO.cfg
@@ -44,7 +44,7 @@ default: 2
 type: integer
 doc: Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: rPT2 matching, 3: variance matching, 4: variance and rPT2 matching, 5: variance minimization and matching, 6: CI coefficients 7: input state-average multiplied by variance and rPT2 matching 8: input state-average multiplied by rPT2 matching 9: input state-average multiplied by variance matching
 interface: ezfio,provider,ocaml
-default: 2
+default: 1
 
 [threshold_generators]
 type: Threshold