From e68bd1f98a61c214f2a1b1913c3bdd98baa08509 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue, 3 Jul 2018 15:30:26 +0200
Subject: [PATCH] Added 1/c0^2 weight in selection

---
 plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f |  6 ++++
 src/Determinants/EZFIO.cfg                   |  8 ++---
 src/Determinants/density_matrix.irp.f        | 34 ++++++++++++++++++--
 3 files changed, 41 insertions(+), 7 deletions(-)

diff --git a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
index 95759730..4d92e304 100644
--- a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
+++ b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
@@ -366,6 +366,12 @@ subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_
     end if
   end do pullLoop
 
+  if (zmq_abort(zmq_to_qp_run_socket) == -1) then
+    call sleep(1)
+    if (zmq_abort(zmq_to_qp_run_socket) == -1) then
+      print *, irp_here, ': Error in sending abort signal (2)'
+    endif
+  endif
 
   if(tooth == comb_teeth+1) then
     pt2(pt2_stoch_istate) = sum(pt2_detail(pt2_stoch_istate,:))
diff --git a/src/Determinants/EZFIO.cfg b/src/Determinants/EZFIO.cfg
index d55dd612..ecf3dd88 100644
--- a/src/Determinants/EZFIO.cfg
+++ b/src/Determinants/EZFIO.cfg
@@ -40,11 +40,11 @@ doc: Force the wave function to be an eigenfunction of S^2
 interface: ezfio,provider,ocaml
 default: True
 
-[use_l3_weight]
-type: logical
-doc: If true, set the state-averaged weight to 1/(Norm_L3(Psi))
+[used_weight]
+type: integer
+doc: 0: 1/(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi))
 interface: ezfio,provider,ocaml
-default: False
+default: 0
 
 
 [threshold_generators]
diff --git a/src/Determinants/density_matrix.irp.f b/src/Determinants/density_matrix.irp.f
index ea32ece4..c7afebc6 100644
--- a/src/Determinants/density_matrix.irp.f
+++ b/src/Determinants/density_matrix.irp.f
@@ -365,7 +365,7 @@ end
 BEGIN_PROVIDER [ double precision, l3_weight, (N_states) ]
  implicit none
  BEGIN_DOC
- ! Weight of the states in the selection : 1/(sum_i c_i^4)
+ ! Weight of the states in the selection : 1/(sum_i |c_i|^3)
  END_DOC
  integer :: i,k
  double precision :: c
@@ -388,6 +388,30 @@ BEGIN_PROVIDER [ double precision, l3_weight, (N_states) ]
 
 END_PROVIDER
 
+BEGIN_PROVIDER [ double precision, c0_weight, (N_states) ]
+ implicit none
+ BEGIN_DOC
+ ! Weight of the states in the selection : 1/c_0^2
+ END_DOC
+ integer :: i,k
+ double precision :: c
+ do i=1,N_states
+   c0_weight(i) = 1.d-31
+   c = maxval(psi_coef(:,i) * psi_coef(:,i))
+   c0_weight(i) = 1.d0/c
+   c0_weight(i) = min(c0_weight(i), 100.d0)
+ enddo
+ if (mpi_master) then
+    print *,  ''
+    print *,  'c0 weights'
+    print *,  '----------'
+    print *,  ''
+    print *,  c0_weight(1:N_states)
+    print *,  ''
+ endif
+
+END_PROVIDER
+
 
 BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
  implicit none
@@ -397,8 +421,12 @@ BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
  logical :: exists
 
  state_average_weight(:) = 1.d0
- if (use_l3_weight) then
-  state_average_weight(:) = l3_weight(:)
+ if (used_weight == 0) then
+  state_average_weight(:) = c0_weight(:)
+ else if (used_weight == 1) then
+  state_average_weight(:) = 1./N_states
+ else if (used_weight == 3) then
+  state_average_weight(:) = l3_weight
  else
   call ezfio_has_determinants_state_average_weight(exists)
   if (exists) then