separated providers for sorted wfn

separate psi_coef_sorted and psi_coef_sorted_bit from linked providers
reuse same det_sorted and order for complex

src/determinants/determinants.irp.f

@@ -280,7 +280,6 @@ END_PROVIDER
 
 
  BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted, (N_int,2,psi_det_size) ]
-&BEGIN_PROVIDER [ double precision, psi_coef_sorted, (psi_det_size,N_states) ]
 &BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_sorted, (psi_det_size) ]
 &BEGIN_PROVIDER [ integer, psi_det_sorted_order, (psi_det_size) ]
    implicit none
@@ -302,9 +301,6 @@ END_PROVIDER
        psi_det_sorted(j,1,i) = psi_det(j,1,iorder(i))
        psi_det_sorted(j,2,i) = psi_det(j,2,iorder(i))
      enddo
-     do k=1,N_states
-       psi_coef_sorted(i,k) = psi_coef(iorder(i),k)
-     enddo
      psi_average_norm_contrib_sorted(i) = -psi_average_norm_contrib_sorted(i)
    enddo
    do i=1,N_det
@@ -312,29 +308,74 @@ END_PROVIDER
    enddo
 
    psi_det_sorted(:,:,N_det+1:psi_det_size) = 0_bit_kind
-   psi_coef_sorted(N_det+1:psi_det_size,:) = 0.d0
    psi_average_norm_contrib_sorted(N_det+1:psi_det_size) = 0.d0
    psi_det_sorted_order(N_det+1:psi_det_size) = 0
 
    deallocate(iorder)
 
+END_PROVIDER
+BEGIN_PROVIDER [ double precision, psi_coef_sorted, (psi_det_size,N_states) ]
+  implicit none
+  integer                        :: i,j,k
+  do i=1,N_det
+    j=psi_det_sorted_order(i)
+    do k=1,N_states
+      psi_coef_sorted(j,k) = psi_coef(i,k)
+    enddo
+  enddo
+  psi_coef_sorted(N_det+1:psi_det_size,:) = 0.d0
 END_PROVIDER
 
  BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,psi_det_size) ]
-&BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (psi_det_size,N_states) ]
+&BEGIN_PROVIDER [ integer, psi_det_sorted_bit_order, (psi_det_size) ]
-   implicit none
+  implicit none
-   BEGIN_DOC
+  integer :: i,j
-   ! Determinants on which we apply $\langle i|H|psi \rangle$ for perturbation.
+  integer*8, allocatable         :: bit_tmp(:)
-   ! They are sorted by determinants interpreted as integers. Useful
+  integer*8, external            :: det_search_key
-   ! to accelerate the search of a random determinant in the wave
-   ! function.
-   END_DOC
 
-   call sort_dets_by_det_search_key(N_det, psi_det, psi_coef, size(psi_coef,1),       &
+  allocate(bit_tmp(N_det))
-       psi_det_sorted_bit, psi_coef_sorted_bit, N_states)
 
+  do i=1,N_det
+    psi_det_sorted_bit_order(i) = i
+    !$DIR FORCEINLINE
+    bit_tmp(i) = det_search_key(psi_det(1,1,i),N_int)
+  enddo
+  call i8sort(bit_tmp,psi_det_sorted_bit_order,N_det)
+  do i=1,N_det
+    do j=1,N_int
+      psi_det_sorted_bit(j,1,i) = psi_det(j,1,psi_det_sorted_bit_order(i))
+      psi_det_sorted_bit(j,2,i) = psi_det(j,2,psi_det_sorted_bit_order(i))
+    enddo
+  enddo
+  deallocate(bit_tmp)
 END_PROVIDER
 
+BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (psi_det_size,N_states) ]
+  implicit none
+  integer :: i,k
+  do i=1,N_det
+    do k=1,N_states
+      psi_coef_sorted_bit(i,k) = psi_coef(psi_det_sorted_bit_order(i),k)
+    enddo
+  enddo
+END_PROVIDER
+
+
+! BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,psi_det_size) ]
+!&BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (psi_det_size,N_states) ]
+!   implicit none
+!   BEGIN_DOC
+!   ! Determinants on which we apply $\langle i|H|psi \rangle$ for perturbation.
+!   ! They are sorted by determinants interpreted as integers. Useful
+!   ! to accelerate the search of a random determinant in the wave
+!   ! function.
+!   END_DOC
+!
+!   call sort_dets_by_det_search_key(N_det, psi_det, psi_coef, size(psi_coef,1),       &
+!       psi_det_sorted_bit, psi_coef_sorted_bit, N_states)
+!
+!END_PROVIDER
+
 subroutine sort_dets_by_det_search_key(Ndet, det_in, coef_in, sze, det_out, coef_out, N_st)
    use bitmasks
    implicit none
@@ -490,7 +531,7 @@ subroutine save_wavefunction_truncated(thr)
   if (mpi_master) then
     if (is_complex) then
       call save_wavefunction_general_complex(N_det_save,min(N_states,N_det_save),&
-                psi_det_sorted_complex,size(psi_coef_sorted_complex,1),psi_coef_sorted_complex)
+                psi_det_sorted,size(psi_coef_sorted_complex,1),psi_coef_sorted_complex)
     else
     call save_wavefunction_general(N_det_save,min(N_states,N_det_save),psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
     endif
@@ -513,7 +554,7 @@ subroutine save_wavefunction
   if (mpi_master) then
     if (is_complex) then
       call save_wavefunction_general_complex(N_det,N_states,&
-                  psi_det_sorted_complex,size(psi_coef_sorted_complex,1),psi_coef_sorted_complex)
+                  psi_det_sorted,size(psi_coef_sorted_complex,1),psi_coef_sorted_complex)
     else
     call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
     endif

src/determinants/determinants_complex.irp.f

@@ -70,62 +70,69 @@ END_PROVIDER
 !                                                                              !
 !==============================================================================!
 
-!TODO: implement for complex (new psi_det_sorted? reuse? combine complex provider with real?)
+BEGIN_PROVIDER [ complex*16, psi_coef_sorted_complex, (psi_det_size,N_states) ]
- BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_complex, (N_int,2,psi_det_size) ]
+  implicit none
-&BEGIN_PROVIDER [ complex*16, psi_coef_sorted_complex, (psi_det_size,N_states) ]
+  integer                        :: i,j,k
-&BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_sorted_complex, (psi_det_size) ]
+  do i=1,N_det
-&BEGIN_PROVIDER [ integer, psi_det_sorted_order_complex, (psi_det_size) ]
+    j=psi_det_sorted_order(i)
-   implicit none
+    do k=1,N_states
-   BEGIN_DOC
+      psi_coef_sorted_complex(j,k) = psi_coef_complex(i,k)
-   ! Wave function sorted by determinants contribution to the norm (state-averaged)
+    enddo
-   !
+  enddo
-   ! psi_det_sorted_order(i) -> k : index in psi_det
+  psi_coef_sorted_complex(N_det+1:psi_det_size,:) = (0.d0,0.d0)
-   END_DOC
-   integer                        :: i,j,k
-   integer, allocatable           :: iorder(:)
-   allocate ( iorder(N_det) )
-   do i=1,N_det
-     psi_average_norm_contrib_sorted_complex(i) = -psi_average_norm_contrib(i)
-     iorder(i) = i
-   enddo
-   call dsort(psi_average_norm_contrib_sorted_complex,iorder,N_det)
-   do i=1,N_det
-     do j=1,N_int
-       psi_det_sorted_complex(j,1,i) = psi_det(j,1,iorder(i))
-       psi_det_sorted_complex(j,2,i) = psi_det(j,2,iorder(i))
-     enddo
-     do k=1,N_states
-       psi_coef_sorted_complex(i,k) = psi_coef_complex(iorder(i),k)
-     enddo
-     psi_average_norm_contrib_sorted_complex(i) = -psi_average_norm_contrib_sorted_complex(i)
-   enddo
-   do i=1,N_det
-     psi_det_sorted_order_complex(iorder(i)) = i
-   enddo
-
-   psi_det_sorted_complex(:,:,N_det+1:psi_det_size) = 0_bit_kind
-   psi_coef_sorted_complex(N_det+1:psi_det_size,:) = (0.d0,0.d0)
-   psi_average_norm_contrib_sorted_complex(N_det+1:psi_det_size) = 0.d0
-   psi_det_sorted_order_complex(N_det+1:psi_det_size) = 0
-
-   deallocate(iorder)
-
 END_PROVIDER
 
- BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit_complex, (N_int,2,psi_det_size) ]
+!!TODO: implement for complex (new psi_det_sorted? reuse? combine complex provider with real?)
-&BEGIN_PROVIDER [ complex*16, psi_coef_sorted_bit_complex, (psi_det_size,N_states) ]
+! BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_complex, (N_int,2,psi_det_size) ]
-   implicit none
+!&BEGIN_PROVIDER [ complex*16, psi_coef_sorted_complex, (psi_det_size,N_states) ]
-   BEGIN_DOC
+!&BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_sorted_complex, (psi_det_size) ]
-   ! Determinants on which we apply $\langle i|H|psi \rangle$ for perturbation.
+!&BEGIN_PROVIDER [ integer, psi_det_sorted_order_complex, (psi_det_size) ]
-   ! They are sorted by determinants interpreted as integers. Useful
+!   implicit none
-   ! to accelerate the search of a random determinant in the wave
+!   BEGIN_DOC
-   ! function.
+!   ! Wave function sorted by determinants contribution to the norm (state-averaged)
-   END_DOC
+!   !
+!   ! psi_det_sorted_order(i) -> k : index in psi_det
+!   END_DOC
+!   integer                        :: i,j,k
+!   integer, allocatable           :: iorder(:)
+!   allocate ( iorder(N_det) )
+!   do i=1,N_det
+!     psi_average_norm_contrib_sorted_complex(i) = -psi_average_norm_contrib(i)
+!     iorder(i) = i
+!   enddo
+!   call dsort(psi_average_norm_contrib_sorted_complex,iorder,N_det)
+!   do i=1,N_det
+!     do j=1,N_int
+!       psi_det_sorted_complex(j,1,i) = psi_det(j,1,iorder(i))
+!       psi_det_sorted_complex(j,2,i) = psi_det(j,2,iorder(i))
+!     enddo
+!     do k=1,N_states
+!       psi_coef_sorted_complex(i,k) = psi_coef_complex(iorder(i),k)
+!     enddo
+!     psi_average_norm_contrib_sorted_complex(i) = -psi_average_norm_contrib_sorted_complex(i)
+!   enddo
+!   do i=1,N_det
+!     psi_det_sorted_order_complex(iorder(i)) = i
+!   enddo
+!
+!   psi_det_sorted_complex(:,:,N_det+1:psi_det_size) = 0_bit_kind
+!   psi_coef_sorted_complex(N_det+1:psi_det_size,:) = (0.d0,0.d0)
+!   psi_average_norm_contrib_sorted_complex(N_det+1:psi_det_size) = 0.d0
+!   psi_det_sorted_order_complex(N_det+1:psi_det_size) = 0
+!
+!   deallocate(iorder)
+!
+!END_PROVIDER
 
-   call sort_dets_by_det_search_key_complex(N_det, psi_det, psi_coef_complex, &
-                                 size(psi_coef_complex,1), psi_det_sorted_bit_complex, &
-                                 psi_coef_sorted_bit_complex, N_states)
 
+BEGIN_PROVIDER [ complex*16, psi_coef_sorted_bit_complex, (psi_det_size,N_states) ]
+  implicit none
+  integer :: i,k
+  do i=1,N_det
+    do k=1,N_states
+      psi_coef_sorted_bit_complex(i,k) = psi_coef_complex(psi_det_sorted_bit_order(i),k)
+    enddo
+  enddo
 END_PROVIDER
 
 subroutine sort_dets_by_det_search_key_complex(Ndet, det_in, coef_in, sze, det_out, coef_out, N_st)

src/determinants/prune_wf.irp.f

@@ -25,11 +25,7 @@ BEGIN_PROVIDER [ logical, pruned, (N_det) ]
  else
 
   ndet_new = max(1,int( dble(N_det) * (1.d0 - pruning) + 0.5d0 ))
-  if (is_complex) then
-    thr = psi_average_norm_contrib_sorted_complex(ndet_new)
-  else
   thr = psi_average_norm_contrib_sorted(ndet_new)
-  endif
   do i=1, N_det
     pruned(i) = psi_average_norm_contrib(i) < thr
   enddo