From 6455b281ffc4a866f2f22232e2961105316a5c64 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue, 4 Jun 2019 11:42:55 +0200
Subject: [PATCH] Compiles

---
 src/cipsi/pt2_stoch_routines.irp.f |  2 +-
 src/cipsi/selection.irp.f          | 24 +++++++++++++-----------
 src/cipsi/zmq_selection.irp.f      | 14 ++++++--------
 3 files changed, 20 insertions(+), 20 deletions(-)

diff --git a/src/cipsi/pt2_stoch_routines.irp.f b/src/cipsi/pt2_stoch_routines.irp.f
index 994b98f3..d101c6e0 100644
--- a/src/cipsi/pt2_stoch_routines.irp.f
+++ b/src/cipsi/pt2_stoch_routines.irp.f
@@ -333,7 +333,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
     pt2(k) = 0.d0
   enddo
 
-  call update_pt2_and_variance_weights(pt2, variance, norm)
+  call update_pt2_and_variance_weights(pt2, variance, norm, N_states)
 
 end subroutine
 
diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f
index ba2caa1b..4b527874 100644
--- a/src/cipsi/selection.irp.f
+++ b/src/cipsi/selection.irp.f
@@ -6,7 +6,7 @@ BEGIN_PROVIDER [ double precision, pt2_match_weight, (N_states) ]
  ! Weights adjusted along the selection to make the PT2 contributions
  ! of each state coincide.
  END_DOC
- pt2_match_weight = 1.d0
+ pt2_match_weight(:) = 1.d0
 END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, variance_match_weight, (N_states) ]
@@ -15,10 +15,10 @@ BEGIN_PROVIDER [ double precision, variance_match_weight, (N_states) ]
  ! Weights adjusted along the selection to make the variances 
  ! of each state coincide.
  END_DOC
- variance_match_weight = 1.d0
+ variance_match_weight(:) = 1.d0
 END_PROVIDER
 
-subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_states)
+subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
   implicit none
   BEGIN_DOC
 ! Updates the rPT2- and Variance- matching weights.
@@ -36,12 +36,12 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_states)
   enddo
 
   avg = sum(rpt2(1:N_st)) / dble(N_st)
-  do k=1,N_states
+  do k=1,N_st
     pt2_match_weight(k) *= (rpt2(k)/avg)**2
   enddo
 
   avg = sum(variance(1:N_st)) / dble(N_st)
-  do k=1,N_states
+  do k=1,N_st
     variance_match_weight(k) *= (variance(k)/avg)**2
   enddo
 
@@ -54,10 +54,10 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
    BEGIN_DOC
    ! Weights used in the selection criterion
    END_DOC
-   select (weight_selection)
+   select case (weight_selection)
 
      case (0)
-      selection_weight(1:N_states) = weight_one_e_dm(1:N_states)
+      selection_weight(1:N_states) = state_average_weight(1:N_states)
 
      case (1)
       selection_weight(1:N_states) = c0_weight(1:N_states) 
@@ -682,11 +682,13 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
         variance(istate) = variance(istate) + alpha_h_psi * alpha_h_psi
         norm(istate) = norm(istate) + coef * coef
 
-!        if (h0_type == "Variance") then
-!          sum_e_pert = sum_e_pert - alpha_h_psi * alpha_h_psi * selection_weight(istate)
-!        else
+        if (weight_selection /= 5) then
+          ! Energy selection
           sum_e_pert = sum_e_pert + e_pert * selection_weight(istate)
-!        endif
+        else
+          ! Variance selection
+          sum_e_pert = sum_e_pert - alpha_h_psi * alpha_h_psi * selection_weight(istate)
+        endif
       end do
       if(pseudo_sym)then
        if(dabs(mat(1, p1, p2)).lt.thresh_sym)then 
diff --git a/src/cipsi/zmq_selection.irp.f b/src/cipsi/zmq_selection.irp.f
index c7c11eec..b9bd1d02 100644
--- a/src/cipsi/zmq_selection.irp.f
+++ b/src/cipsi/zmq_selection.irp.f
@@ -85,7 +85,11 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
   endif
 
   integer :: nproc_target
-  nproc_target = nproc
+  if (N_det < 3*nproc) then
+    nproc_target = N_det/3
+  else
+    nproc_target = nproc
+  endif
   double precision :: mem
   mem = 8.d0 * N_det * (N_int * 2.d0 * 3.d0 +  3.d0 + 5.d0) / (1024.d0**3)
   call write_double(6,mem,'Estimated memory/thread (Gb)')
@@ -131,13 +135,7 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
     norm(k) = norm(k) * f(k)
   enddo
 
-  ! Adjust PT2 weights for next selection
-  double precision :: pt2_avg
-  pt2_avg = sum(pt2) / dble(N_states)
-  do k=1,N_states
-    pt2_match_weight(k) *= (pt2(k)/pt2_avg)**2
-  enddo
-  SOFT_TOUCH pt2_match_weight
+  call update_pt2_and_variance_weights(pt2, variance, norm, N_states)
 
 end subroutine