fixed bug in dressed_matrix

plugins/MRCC_Utils/mrcc_utils.irp.f

@@ -63,7 +63,7 @@ BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
      i =idx_ref(ii)
      h_matrix_dressed(i,i,istate) += delta_ii(ii,istate)
     do jj = 1, N_det_non_ref
-     j =idx_ref(jj)
+     j =idx_non_ref(jj)
      h_matrix_dressed(i,j,istate) += delta_ij(ii,jj,istate)
      h_matrix_dressed(j,i,istate) += delta_ij(ii,jj,istate)
     enddo

plugins/Psiref_Utils/psi_ref.irp.f

@@ -1,36 +0,0 @@
-use bitmasks
-
- BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ]
-&BEGIN_PROVIDER [ double precision, psi_ref_coef,  (psi_det_size,n_states) ]
-&BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ]
-&BEGIN_PROVIDER [ integer, N_det_ref ]
-  implicit none
-  BEGIN_DOC
-  ! Reference wave function, defined as determinants with coefficients > 0.05
-  ! idx_ref gives the indice of the ref determinant in psi_det.
-  END_DOC
-  integer                        :: i, k, l
-  logical                        :: good
-  N_det_ref = 0
-  do i=1,N_det
-    good = .False.
-    do l = 1, N_states
-     psi_ref_coef(i,l) = 0.d0
-     good = good.or.(dabs(psi_coef(i,l)) > 0.05d0)
-    enddo
-    if (good) then
-      N_det_ref = N_det_ref+1
-      do k=1,N_int
-        psi_ref(k,1,N_det_ref) = psi_det(k,1,i)
-        psi_ref(k,2,N_det_ref) = psi_det(k,2,i)
-      enddo
-      idx_ref(N_det_ref) = i
-      do k=1,N_states
-        psi_ref_coef(N_det_ref,k) = psi_coef(i,k)
-      enddo
-    endif
-  enddo
-  call write_int(output_determinants,N_det_ref, 'Number of determinants in the reference')
-
-END_PROVIDER
-