Merge branch 'dev' into csf

configure

@@ -319,8 +319,8 @@ EOF
                 rm ${QP_ROOT}/external/opam_installer.sh
 #                source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
 #
-#                opam switch create ocaml-base-compiler.4.10.0
+#                opam switch create ocaml-base-compiler.4.11.1
-                opam init --verbose --yes --compiler=4.10.0 --disable-sandboxing
+                opam init --verbose --yes --compiler=4.11.1 --disable-sandboxing
 
                 eval $(opam env)
                 opam install -y ${OCAML_PACKAGES}  || exit 1
@@ -339,9 +339,9 @@ EOF
 EOF
                 rm ${QP_ROOT}/external/opam_installer.sh
 #                source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
-#                opam switch create ocaml-base-compiler.4.10.0     || exit 1
+#                opam switch create ocaml-base-compiler.4.11.1     || exit 1
 
-                opam init --verbose --yes --compiler=4.10.0 --disable-sandboxing
+                opam init --verbose --yes --compiler=4.11.1 --disable-sandboxing
                 eval $(opam env)
                 execute << EOF
                   opam install -y \${OCAML_PACKAGES}  || exit 1

src/cipsi/pt2_stoch_routines.irp.f

@@ -352,9 +352,9 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
 
     state_average_weight(:) = state_average_weight_save(:)
     TOUCH state_average_weight
+    call update_pt2_and_variance_weights(pt2_data, N_states)
   endif
 
-  call update_pt2_and_variance_weights(pt2_data, N_states)
 
 end subroutine
 

src/cipsi/selection.irp.f

@@ -653,7 +653,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
         do_cycle = .True.
         do k=1,N_dominant_dets_of_cfgs
           call get_excitation_degree(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int)
-          do_cycle = do_cycle .and. (degree > excitation_alpha_max) 
+          do_cycle = do_cycle .and. (degree > excitation_alpha_max)
         enddo
         if (do_cycle) cycle
       endif
@@ -663,7 +663,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
         do_cycle = .True.
         do k=1,N_dominant_dets_of_cfgs
           call get_excitation_degree(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int)
-          do_cycle = do_cycle .and. (degree > excitation_beta_max) 
+          do_cycle = do_cycle .and. (degree > excitation_beta_max)
         enddo
         if (do_cycle) cycle
       endif

src/cipsi/selection_weight.irp.f

@@ -33,43 +33,27 @@ subroutine update_pt2_and_variance_weights(pt2_data, N_st)
 
   double precision :: avg, element, dt, x
   integer          :: k
-  integer, save    :: i_iter=0
-  integer, parameter :: i_itermax = 1
-  double precision, allocatable, save :: memo_variance(:,:), memo_pt2(:,:)
-
   pt2(:)      = pt2_data % pt2(:)
   variance(:) = pt2_data % variance(:)
 
-  if (i_iter == 0) then
+  avg = sum(pt2(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
-    allocate(memo_variance(N_st,i_itermax), memo_pt2(N_st,i_itermax))
-    memo_pt2(:,:) = 1.d0
-    memo_variance(:,:) = 1.d0
-  endif
 
-  i_iter = i_iter+1
+  dt = 2.d0 !* selection_factor
-  if (i_iter > i_itermax) then
-    i_iter = 1
-  endif
-
-  dt = 2.0d0
-
-  avg = sum(pt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero
   do k=1,N_st
-    element = exp(dt*(pt2(k)/avg -1.d0))
+    element = exp(dt*(pt2(k)/avg - 1.d0))
     element = min(2.0d0 , element)
     element = max(0.5d0 , element)
-    memo_pt2(k,i_iter) = element
+    pt2_match_weight(k) *= element
-    pt2_match_weight(k) *= product(memo_pt2(k,:))
   enddo
 
 
   avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
+
   do k=1,N_st
     element = exp(dt*(variance(k)/avg -1.d0))
     element = min(2.0d0 , element)
     element = max(0.5d0 , element)
-    memo_variance(k,i_iter) = element
+    variance_match_weight(k) *= element
-    variance_match_weight(k) *= product(memo_variance(k,:))
   enddo
 
   if (N_det < 100) then

src/cipsi/slave_cipsi.irp.f

@@ -4,7 +4,7 @@ subroutine run_slave_cipsi
 ! Helper program for distributed parallelism
   END_DOC
 
-  call omp_set_nested(.false.)
+  call omp_set_max_active_levels(1)
   distributed_davidson = .False.
   read_wf = .False.
   SOFT_TOUCH read_wf distributed_davidson
@@ -171,9 +171,9 @@ subroutine run_slave_main
       call write_double(6,(t1-t0),'Broadcast time')
 
       !---
-      call omp_set_nested(.True.)
+      call omp_set_max_active_levels(8)
       call davidson_slave_tcp(0)
-      call omp_set_nested(.False.)
+      call omp_set_max_active_levels(1)
       print *,  mpi_rank, ': Davidson done'
       !---
 

src/csf/configurations.irp.f

@@ -699,9 +699,14 @@ BEGIN_PROVIDER [ integer, dominant_cfg, (N_states) ]
  ! Configuration of the determinants with the largest weight, for each state
  END_DOC
  integer :: k
- do k=1,N_states
+ dominant_cfg(1) = det_to_configuration(dominant_det(1))
-   dominant_cfg(k) = det_to_configuration(dominant_det(k))
+ if (N_det < N_states) then
- enddo
+   dominant_cfg(:) = dominant_cfg(1)
+ else
+   do k=1,N_states
+     dominant_cfg(k) = det_to_configuration(dominant_det(k))
+   enddo
+ endif
 END_PROVIDER