From 0b2fe07290935c470751012eab227e69e23d3c0a Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue, 17 Dec 2019 10:54:03 +0100
Subject: [PATCH] New selection scheme with SA, variance and rPT2

---
 src/cipsi/selection.irp.f  | 16 +++++++++++-----
 src/determinants/EZFIO.cfg |  2 +-
 src/zmq/utils.irp.f        | 12 +-----------
 3 files changed, 13 insertions(+), 17 deletions(-)

diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f
index ba2c8adb..2886f4eb 100644
--- a/src/cipsi/selection.irp.f
+++ b/src/cipsi/selection.irp.f
@@ -114,9 +114,15 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
       print *, '# var weight ', real(variance_match_weight(:),4)
 
      case (6)
-      print *,  'Using CI coefficient weight in selection'
+      print *,  'Using CI coefficient-based selection' 
       selection_weight(1:N_states) = c0_weight(1:N_states)
 
+     case (7)
+      print *,  'Input weights multiplied by variance- and pt2-matching'
+      selection_weight(1:N_states) = c0_weight(1:N_states) * sqrt(variance_match_weight(1:N_states) * pt2_match_weight(1:N_states)) * state_average_weight(1:N_states)
+      print *, '# PT2 weight ', real(pt2_match_weight(:),4)
+      print *, '# var weight ', real(variance_match_weight(:),4)
+
     end select
      print *, '# Total weight ', real(selection_weight(:),4)
 
@@ -784,10 +790,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
 
         select case (weight_selection)
 
-          case(0:4)
-            ! Energy selection
-            w = w + e_pert * selection_weight(istate)
-
           case(5)
             ! Variance selection
             w = w - alpha_h_psi * alpha_h_psi * selection_weight(istate)
@@ -795,6 +797,10 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
           case(6)
             w = w - coef * coef * selection_weight(istate)
 
+          case(default)
+            ! Energy selection
+            w = w + e_pert * selection_weight(istate)
+
         end select
       end do
 
diff --git a/src/determinants/EZFIO.cfg b/src/determinants/EZFIO.cfg
index a8935695..bcbee644 100644
--- a/src/determinants/EZFIO.cfg
+++ b/src/determinants/EZFIO.cfg
@@ -42,7 +42,7 @@ default: 2
 
 [weight_selection]
 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              
+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
 interface: ezfio,provider,ocaml
 default: 2
 
diff --git a/src/zmq/utils.irp.f b/src/zmq/utils.irp.f
index e76238ed..fc6f2ba6 100644
--- a/src/zmq/utils.irp.f
+++ b/src/zmq/utils.irp.f
@@ -241,12 +241,7 @@ IRP_ENDIF
     stop 'Unable to set ZMQ_LINGER on pull socket'
   endif
 
-!  rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVBUF,100000000,4)
-!  if (rc /= 0) then
-!    stop 'Unable to set ZMQ_RCVBUF on pull socket'
-!  endif
-
-  rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,50,4)
+  rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,10,4)
   if (rc /= 0) then
     stop 'Unable to set ZMQ_RCVHWM on pull socket'
   endif
@@ -326,11 +321,6 @@ IRP_ENDIF
     stop 'Unable to set ZMQ_SNDHWM on push socket'
   endif
 
-!  rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDBUF,100000000,4)
-!  if (rc /= 0) then
-!    stop 'Unable to set ZMQ_SNDBUF on push socket'
-!  endif
-
   rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_IMMEDIATE,1,4)
   if (rc /= 0) then
     stop 'Unable to set ZMQ_IMMEDIATE on push socket'