Working on fix for MRCC but maybe broke ShiftedBk.

plugins/DavidsonDressed/diagonalize_CI.irp.f

@@ -175,14 +175,29 @@ BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det) ]
  integer                        :: i, j, k
 
   h_matrix_dressed(1:N_det,1:N_det) = h_matrix_all_dets(1:N_det,1:N_det)
+
+!  do k=1,N_states
+!    do j=1,N_det
+!      do i=1,N_det
+!        h_matrix_dressed(i,j) = h_matrix_dressed(i,j) +       &
+!            0.5d0 * (dressing_column_h(i,k) * psi_coef(j,k) + &
+!                     dressing_column_h(j,k) * psi_coef(i,k))
+!      enddo
+!    enddo
+!  enddo
+
+  integer :: l,jj
+  double precision :: f
   do k=1,N_states
-    do j=1,N_det
+    l = dressed_column_idx(k)
-      do i=1,N_det
+    f = 1.d0/psi_coef(l,k)
-        h_matrix_dressed(i,j) = h_matrix_dressed(i,j) +             &
+    do i=1,N_det
-            0.5d0 * (dressing_column_h(i,k) * psi_coef(j,k) + &
+       if (i==l) cycle
-                     dressing_column_h(j,k) * psi_coef(i,k))
+       h_matrix_dressed(i,l) = h_matrix_dressed(i,l) + dressing_column_h(i,k) *f
-      enddo
+       h_matrix_dressed(l,i) = h_matrix_dressed(l,i) + dressing_column_h(i,k) *f
+       h_matrix_dressed(l,l) = h_matrix_dressed(l,l) - psi_coef(i,k) * dressing_column_h(i,k) *f*f
     enddo
+
   enddo
 
 END_PROVIDER

plugins/dress_zmq/dressing_vector.irp.f

@@ -1,4 +1,3 @@
-
  BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
 &BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
  implicit none
@@ -22,3 +21,5 @@
  enddo
 END_PROVIDER
 
+
+

plugins/mrcepa0/dressing.irp.f

@@ -483,6 +483,7 @@ END_PROVIDER
   threshold_selectors = 1.d0
   threshold_generators = 1d0 
   target_error = thresh_dressed_ci * 5.d-2
+target_error = 0.d0
   call ZMQ_mrcc(E_CI_before, mrcc, delta_ij_mrcc_zmq, delta_ij_s2_mrcc_zmq, abs(target_error))
 
   mrcc_previous_E(:) = mrcc_E0_denominator(:)

plugins/mrcepa0/dressing_vector.irp.f

@@ -1,30 +1,70 @@
 
-
  BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
 &BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
  implicit none
  BEGIN_DOC
- ! Null dressing vectors
+ ! \Delta_{state-specific}. \Psi
  END_DOC
 
- integer :: i,ii,k,j,jj, l
+ integer :: i,ii,k,j, l
  double precision :: f, tmp
  double precision, external :: u_dot_v
+ logical, external :: detEq
 
  dressing_column_h(:,:) = 0.d0
  dressing_column_s(:,:) = 0.d0
+
  do k=1,N_states
-   l = dressed_column_idx(k)
+  integer :: jj
-   f = -1.d0/psi_coef(l,k)
    do jj=1,N_det_non_ref
      j = idx_non_ref(jj)
-     dressing_column_h(j,k) = 2.d0*delta_ij   (k,jj) 
+     dressing_column_h(j,k) = delta_ij   (k,jj) 
-     dressing_column_s(j,k) = 2.d0*delta_ij_s2(k,jj)
+     dressing_column_s(j,k) = delta_ij_s2(k,jj)
-     dressing_column_h(l,k) += psi_coef(j,k) * delta_ij(k,jj)
+  enddo
-     dressing_column_s(l,k) += psi_coef(j,k) * delta_ij_s2(k,jj)
-   enddo
-   dressing_column_h(l,k) *= f
-   dressing_column_s(l,k) *= f
  enddo
 END_PROVIDER
 
+
+
+
+! BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
+!&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
+! implicit none
+! BEGIN_DOC
+! ! Null dressing vectors
+! END_DOC
+!
+! integer :: i,ii,k,j,jj, l
+! double precision :: f, tmp
+! double precision, external :: u_dot_v
+!
+! dressing_column_h(:,:) = 0.d0
+! dressing_column_s(:,:) = 0.d0
+! do k=1,N_states
+!   l = dressed_column_idx(k)
+!   f = 1.d0/psi_coef(l,k)
+!
+!   do jj=1,N_det_non_ref
+!     j = idx_non_ref(jj)
+!     if (j /= l) then
+!      dressing_column_h(j,k) = 2.d0*delta_ij   (k,jj) 
+!      dressing_column_s(j,k) = 2.d0*delta_ij_s2(k,jj)
+!     else
+!      dressing_column_h(j,k) = delta_ij   (k,jj) 
+!      dressing_column_s(j,k) = delta_ij_s2(k,jj)
+!     endif
+!   enddo
+!
+!   double precision :: h,s2
+!   h  = u_dot_v (dressing_column_h(1,k), psi_coef(1,k), N_det) - psi_coef(l,k) * dressing_column_h(l,k)
+!   s2 = u_dot_v (dressing_column_s(1,k), psi_coef(1,k), N_det) - psi_coef(l,k) * dressing_column_s(l,k)
+!
+!   dressing_column_h(l,k) = dressing_column_h(l,k) - 0.5d0 * h 
+!   dressing_column_s(l,k) = dressing_column_s(l,k) - 0.5d0 * s2 
+!
+!   dressing_column_h(:,k) *= f
+!   dressing_column_s(:,k) *= f
+!
+! enddo
+!END_PROVIDER
+!

src/Davidson/diagonalization_hs2_dressed.irp.f

@@ -7,7 +7,7 @@ BEGIN_PROVIDER [ integer, dressed_column_idx, (N_states) ]
  double precision :: tmp
  integer, external :: idamax 
  do i=1,N_states
-   dressed_column_idx(i) = idamax(size(psi_coef,1), psi_coef(1,i), 1)
+   dressed_column_idx(i) = idamax(N_det, psi_coef(1,i), 1)
  enddo
 END_PROVIDER