Merge branch 'master' of github.com:scemama/quantum_package

plugins/MRCC_Utils/amplitudes.irp.f

@@ -89,7 +89,7 @@ END_PROVIDER
      !$OMP shared(is_active_exc, active_hh_idx, active_pp_idx, n_exc_active)&
      !$OMP private(lref, pp, II, ok, myMask, myDet, ind, phase, wk, ppp, hh, s)
  allocate(lref(N_det_non_ref))
- !$OMP DO schedule(static,10)
+ !$OMP DO dynamic
  do ppp=1,n_exc_active
    active_excitation_to_determinants_val(:,:,ppp) = 0d0
    active_excitation_to_determinants_idx(:,ppp)   = 0

plugins/MRCC_Utils/davidson.irp.f

@@ -852,7 +852,8 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
         ! Compute overlap with U_in
         ! -------------------------
         
-        integer                        :: coord(2), order(N_st_diag)
+        integer                        :: order(N_st_diag)
+        double precision               :: cmax
         overlap = -1.d0
         do k=1,shift2
           do i=1,shift2
@@ -860,10 +861,15 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
           enddo
         enddo
         do k=1,N_st
-          coord = maxloc(overlap)
-          order( coord(2) )  = coord(1)
+          cmax = -1.d0
           do i=1,shift2
-            overlap(coord(1),i) = -1.d0
+            if (overlap(i,k) > cmax) then
+              cmax = overlap(i,k) 
+              order(k) = i
+            endif
+          enddo
+          do i=1,shift2
+            overlap(order(k),i) = -1.d0
           enddo
         enddo
         overlap = y

src/Davidson/diagonalization_hs2.irp.f

@@ -749,7 +749,11 @@ subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
 
       if (state_following) then
 
-        integer                        :: coord(2), order(N_st_diag)
+        ! Compute overlap with U_in
+        ! -------------------------
+        
+        integer                        :: order(N_st_diag)
+        double precision               :: cmax
         overlap = -1.d0
         do k=1,shift2
           do i=1,shift2
@@ -757,10 +761,15 @@ subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
           enddo
         enddo
         do k=1,N_st
-          coord = maxloc(overlap)
-          order( coord(2) )  = coord(1)
+          cmax = -1.d0
           do i=1,shift2
-            overlap(coord(1),i) = -1.d0
+            if (overlap(i,k) > cmax) then
+              cmax = overlap(i,k) 
+              order(k) = i
+            endif
+          enddo
+          do i=1,shift2
+            overlap(order(k),i) = -1.d0
           enddo
         enddo
         overlap = y