undressing without s2_eig

plugins/shiftedbk/shifted_bk_routines.irp.f

@@ -24,9 +24,13 @@ use selection_types
 
 
 subroutine delta_ij_done()
+  use bitmasks
   implicit none
   integer :: i, n_det_add
   
+  if(N_det /= N_det_delta_ij) stop "N_det /= N_det_delta_ij"
+
+
   call sort_selection_buffer(sb(1))
 
   do i=2,Nproc
@@ -36,10 +40,16 @@ subroutine delta_ij_done()
   
   call sort_selection_buffer(sb(1))
 
+  call undress_with_alpha(sb(1)%det, sb(1)%cur)
+  
   call fill_H_apply_buffer_no_selection(sb(1)%cur,sb(1)%det,N_int,0) 
   call copy_H_apply_buffer_to_wf()
+  if(N_det == N_det_delta_ij) stop "N_det == N_det_delta_ij"
   if (s2_eig.or.(N_states > 1) ) then
-    call make_s2_eigenfunction
+    print *, "***"
+    print *, "*** WARNING - SHIFTED_BK currently does not support s2_eig ***"
+    print *, "***"
+    !call make_s2_eigenfunction
   endif
   !call save_wavefunction
   n_det_add = max(1, int(float(N_det) * N_det_increase_factor))
@@ -47,11 +57,54 @@ subroutine delta_ij_done()
     call delete_selection_buffer(sb(i))
     call create_selection_buffer(n_det_add, n_det_add*2, sb(i))
   end do
-  !delta_ij = 0d0
 end subroutine
 
 
-subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
+subroutine undress_with_alpha(alpha, n_alpha)
+  use bitmasks
+  implicit none
+
+  integer(bit_kind), intent(in)   :: alpha(N_int,2,n_alpha)
+  integer, intent(in)             :: n_alpha
+  integer, allocatable :: minilist(:)
+  integer(bit_kind), allocatable :: det_minilist(:,:,:)
+  double precision, allocatable :: delta_ij_loc(:,:,:,:)
+  integer :: i, j, k, ex, n_minilist, iproc
+  double precision :: haa, contrib
+  integer, external :: omp_get_thread_num
+  allocate(minilist(N_det), det_minilist(N_int, 2, N_det), delta_ij_loc(N_states, N_det, 2, Nproc))
+  delta_ij_loc = 0d0
+  print *, "UNDRESSING..."
+
+  !$OMP PARALLEL DO DEFAULT(SHARED) SCHEDULE(STATIC,1) PRIVATE(i, j, iproc, n_minilist, ex) &
+  !$OMP PRIVATE(det_minilist, minilist, haa, contrib)
+  do i=1, n_alpha
+    iproc = omp_get_thread_num()+1
+    if(mod(i,10000) == 0) print *, "UNDRESSING", i, "/", n_alpha, iproc
+    n_minilist = 0
+    do j=1, N_det
+      call get_excitation_degree(alpha(1,1,i), psi_det(1,1,j), ex, N_int)
+      if(ex <= 2) then
+        n_minilist += 1
+        det_minilist(:,:,n_minilist) = psi_det(:,:,j)
+        minilist(n_minilist) = j
+      end if
+    end do
+    if(n_minilist > 0) then
+      call i_h_j(alpha(1,1,i), alpha(1,1,i), N_int, haa)
+      call dress_with_alpha_(N_states, N_det, N_int, delta_ij_loc(1,1,1,iproc),  &
+          minilist, det_minilist, n_minilist, alpha(1,1,i), haa, contrib, iproc)
+    end if
+  end do
+  !$OMP END PARALLEL DO
+  
+  do i=Nproc,1,-1
+    delta_ij_tmp(:,:,:) -= delta_ij_loc(:,:,:,i)
+  end do
+end subroutine
+
+
+subroutine dress_with_alpha_(Nstates,Ndet,Nint,delta_ij_loc,minilist, det_minilist, n_minilist, alpha, haa, contrib, iproc)
   use bitmasks
   implicit none
   BEGIN_DOC
@@ -62,25 +115,20 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minili
   !n_minilist : size of minilist
   !alpha : alpha determinant
   END_DOC
-  integer, intent(in)             :: Nint, Ndet, Nstates, n_minilist, iproc, i_gen
+  integer, intent(in)             :: Nint, Ndet, Nstates, n_minilist, iproc
   integer(bit_kind), intent(in)   :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist)
   integer,intent(in)              :: minilist(n_minilist)
   double precision, intent(inout) :: delta_ij_loc(Nstates,N_det,2)
-  double precision :: haa, hij, sij
+  double precision, intent(out)   :: contrib
-  double precision, external :: diag_H_mat_elem_fock
+  double precision, intent(in)    :: haa
+  double precision :: hij, sij
   integer                        :: i,j,k,l,m, l_sd
   double precision :: hdress, sdress
-  double precision :: de, a_h_psi(Nstates), c_alpha, contrib
+  double precision :: de, a_h_psi(Nstates), c_alpha
-
   
+  contrib = 0d0
   a_h_psi = 0d0
   
-  if(current_generator_(iproc) /= i_gen) then
-    current_generator_(iproc) = i_gen
-    call build_fock_tmp(fock_diag_tmp_(1,1,iproc),psi_det_generators(1,1,i_gen),N_int)
-  end if
-
-  haa = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
 
   do l_sd=1,n_minilist
     call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij, sij)
@@ -107,6 +155,37 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minili
       delta_ij_loc(i, minilist(l_sd), 2) += sdress
     end do
   end do
+end subroutine
+
+
+subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  !delta_ij_loc(:,:,1) : dressing column for H
+  !delta_ij_loc(:,:,2) : dressing column for S2
+  !i_gen : generator index in psi_det_generators
+  !minilist : indices of determinants connected to alpha ( in psi_det_sorted )
+  !n_minilist : size of minilist
+  !alpha : alpha determinant
+  END_DOC
+  integer, intent(in)             :: Nint, Ndet, Nstates, n_minilist, iproc, i_gen
+  integer(bit_kind), intent(in)   :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist)
+  integer,intent(in)              :: minilist(n_minilist)
+  double precision, intent(inout) :: delta_ij_loc(Nstates,N_det,2)
+  double precision, external :: diag_H_mat_elem_fock
+  double precision :: haa, contrib
+
+
+  
+  if(current_generator_(iproc) /= i_gen) then
+    current_generator_(iproc) = i_gen
+    call build_fock_tmp(fock_diag_tmp_(1,1,iproc),psi_det_generators(1,1,i_gen),N_int)
+  end if
+
+  haa = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
+  
+  call dress_with_alpha_(Nstates, Ndet, Nint, delta_ij_loc, minilist, det_minilist, n_minilist, alpha, haa, contrib, iproc)
   
   call add_to_selection_buffer(sb(iproc), alpha, contrib)