dressing excited states: ok

src/davidson/EZFIO.cfg

@@ -1,34 +1,15 @@
-
-[threshold_davidson_from_pt2]
-type: logical
-doc: Thresholds of Davidson's algorithm is set to E(rPT2)*threshold_davidson_from_pt2
-interface: ezfio,provider,ocaml
-default: false
-
 [csf_based]
 type: logical
 doc: If |true|, use the CSF-based algorithm
 default: False
 interface: ezfio,provider,ocaml
 
-[distributed_davidson]
-type: logical
-doc: If |true|, use the distributed algorithm
-default: True 
-interface: ezfio,provider,ocaml
-
 [only_expected_s2]
 type: logical
 doc: If |true|, use filter out all vectors with bad |S^2| values
 default: True
 interface: ezfio,provider,ocaml
 
-[n_det_max_full]
-type: Det_number_max
-doc: Maximum number of determinants where |H| is fully diagonalized 
-interface: ezfio,provider,ocaml
-default: 1000
-
 [without_diagonal]
 type: logical
 doc: If |true|, don't use denominator

src/davidson/diagonalization_hs2_dressed.irp.f

@@ -88,12 +88,12 @@ subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_d
   if (dressing_state > 0) then
     do k = 1, N_st
 
-    !  do i = 1, sze
+      do i = 1, sze
-    !    H_jj(i) += u_in(i,k) * dressing_column_h(i,k)
+        H_jj(i) += u_in(i,k) * dressing_column_h(i,k)
-    !  enddo
+      enddo
 
-      l = dressed_column_idx(k)
+      !l = dressed_column_idx(k)
-      H_jj(l) += u_in(l,k) * dressing_column_h(l,k)
+      !H_jj(l) += u_in(l,k) * dressing_column_h(l,k)
 
     enddo
   endif

src/davidson/diagonalization_nonsym_h_dressed.irp.f

@@ -61,9 +61,13 @@ subroutine davidson_diag_nonsym_h(dets_in, u_in, dim_in, energies, sze, N_st, N_
     do k = 1, N_st
       do l = 1, N_st
         f = overlap_states_inv(k,l)
-        do i = 1, N_det
+
-          H_jj(i) += f * dressing_delta(i,k) * psi_coef(i,l)
+        !do i = 1, N_det
+        !  H_jj(i) += f * dressing_delta(i,k) * psi_coef(i,l)
+        do i = 1, dim_in
+          H_jj(i) += f * dressing_delta(i,k) * u_in(i,l)
         enddo
+
       enddo
     enddo
   endif
@@ -417,7 +421,7 @@ subroutine davidson_diag_nonsym_hjj(dets_in, u_in, H_jj, energies, dim_in, sze,
       !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
       do k = 1, N_st_diag
         do i = 1, sze
-          U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) / max(H_jj(i)-lambda(k), 1.d-2)
+          U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k)) / max(H_jj(i)-lambda(k), 1.d-2)
         enddo
 
         if(k <= N_st) then
@@ -428,7 +432,7 @@ subroutine davidson_diag_nonsym_hjj(dets_in, u_in, H_jj, energies, dim_in, sze,
       enddo
       !$OMP END PARALLEL DO
 
-      if ((itertot>1).and.(iter == 1)) then
+      if((itertot>1).and.(iter == 1)) then
         !don't print
         continue
       else

src/davidson_dressed/nonsym_diagonalize_ci.irp.f

@@ -60,6 +60,8 @@ END_PROVIDER
 
   if(diag_algorithm == "Davidson") then
 
+    ASSERT(n_states_diag .lt. n_states)
+
     do j = 1, min(N_states, N_det)
       do i = 1, N_det
         CI_eigenvectors_nonsym_dressed(i,j) = psi_coef(i,j)

src/davidson_undressed/null_dressing_vector.irp.f

@@ -1,10 +1,12 @@
  BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
 &BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
+&BEGIN_PROVIDER [ double precision, dressing_delta   , (N_det,N_states) ]
  implicit none
  BEGIN_DOC
  ! Null dressing vectors
  END_DOC
  dressing_column_h(:,:) = 0.d0
  dressing_column_s(:,:) = 0.d0
+ dressing_delta   (:,:) = 0.d0
 END_PROVIDER