Fixed bug in sigma-vector-multi-state.

src/csf/obtain_I_foralpha.irp.f

@@ -68,9 +68,9 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
      !call debug_spindet(Jdomo,1)
      diffSOMO = IEOR(Isomo,Jsomo)
      ndiffSOMO = POPCNT(diffSOMO)
-     if(ndiffSOMO .NE. 2 .AND. ndiffSOMO .NE. 0) then
+     !if(ndiffSOMO .NE. 2 .AND. ndiffSOMO .NE. 0) then
-       cycle
+     !  cycle
-     endif
+     !endif
      diffDOMO = IEOR(Idomo,Jdomo)
      xordiffSOMODOMO = IEOR(diffSOMO,diffDOMO)
      ndiffDOMO = POPCNT(diffDOMO)

src/csf/sigma_vector.irp.f

@@ -1101,7 +1101,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
         ! Initialize the inegral container
         ! dims : (totcolsTKI, nconnectedI)
         allocate(GIJpqrs(totcolsTKI,nconnectedI))  ! gpqrs
-        allocate(TKIGIJ(rowsTKI,n_st,nconnectedI))  ! gpqrs
+        allocate(TKIGIJ(rowsTKI,n_st,nconnectedI))  ! TKI * gpqrs
 
         totcolsTKI = 0
         do j = 1,nconnectedI
@@ -1151,6 +1151,23 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
              TKI, size(TKI,1)*n_st, GIJpqrs, size(GIJpqrs,1), 0.d0, &
              TKIGIJ , size(TKIGIJ,1)*n_st )
 
+        !print *,"DIMs = ",rowsTKI,n_st,totcolsTKI,nconnectedI
+        !print *,"TKI mat"
+        !do kk=1,n_st
+        !  do j=1,totcolsTKI
+        !    print *,TKI(:,kk,j)
+        !  enddo
+        !  print *,"--"
+        !enddo
+
+        !print *,"TKIGIJ mat"
+        !do kk=1,n_st
+        !  do j=1,nconnectedI
+        !    print *,TKIGIJ(:,kk,j)
+        !  enddo
+        !  print *,"--"
+        !enddo
+
 
         ! Collect the result
         totcolsTKI = 0
@@ -1186,12 +1203,15 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
 
 
   ! Add the diagonal contribution
+  do kk=1,n_st
   do i = 1,n_CSF
-     psi_out(i,1) += 1.0d0*diag_energies(i)*psi_in(i,1)
+     psi_out(i,kk) += 1.0d0*diag_energies(i)*psi_in(i,kk)
+  enddo
   enddo
 
 
-end subroutine calculate_sigma_vector_cfg_nst
+end subroutine calculate_sigma_vector_cfg_nst_naive_store
+
 subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, iend, ishift, istep)
   implicit none
   use bitmasks
@@ -1525,8 +1545,10 @@ subroutine calculate_sigma_vector_cfg_nst(psi_out, psi_in, n_st, sze, istart, ie
 
 
   ! Add the diagonal contribution
+  do kk=1,n_st
   do i = 1,n_CSF
-     psi_out(i,1) += 1.0d0*diag_energies(i)*psi_in(i,1)
+     psi_out(i,kk) += 1.0d0*diag_energies(i)*psi_in(i,kk)
+  enddo
   enddo
 
 

src/davidson/diagonalization_hcsf_dressed.irp.f

@@ -88,7 +88,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
   double precision, intent(out)  :: energies(N_st_diag_in)
 
   integer                        :: iter, N_st_diag
-  integer                        :: i,j,k,l,m,kk
+  integer                        :: i,j,k,l,m,kk,ii
   logical, intent(inout)         :: converged
 
   double precision, external     :: u_dot_v, u_dot_u
@@ -110,6 +110,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
   integer                        :: order(N_st_diag_in)
   double precision               :: cmax
   double precision, allocatable  :: U(:,:), U_csf(:,:), overlap(:,:)
+  double precision, allocatable  :: tmpU(:,:), tmpW(:,:)
   double precision, pointer      :: W(:,:), W_csf(:,:)
   logical                        :: disk_based
   double precision               :: energy_shift(N_st_diag_in*davidson_sze_max)
@@ -313,9 +314,24 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
             !call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1))
 !             call calculate_sigma_vector_cfg_nst(W_csf(1,shift+1),U_csf(1,shift+1),N_st_diag,sze_csf,1,sze_csf,0,1)
 !            ! TODO : psi_det_size ? for psi_det
+            allocate(tmpW(sze_csf,N_st_diag))
+            allocate(tmpU(sze_csf,N_st_diag))
             do kk=1,N_st_diag
-                call calculate_sigma_vector_cfg_nst_naive_store(W_csf(1,shift+kk),U_csf(1,shift+kk),1,sze_csf,1,sze_csf,0,1)
+              do ii=1,sze_csf
+                tmpU(ii,kk) = U_csf(ii,shift+kk)
+              enddo
             enddo
+            call calculate_sigma_vector_cfg_nst(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1)
+            do kk=1,N_st_diag
+              do ii=1,sze_csf
+                W_csf(ii,shift+kk)=tmpW(ii,kk)
+              enddo
+            enddo
+            deallocate(tmpW)
+            deallocate(tmpU)
+            !do kk=1,N_st_diag
+            !    call calculate_sigma_vector_cfg_nst_naive_store(W_csf(1,shift+kk),U_csf(1,shift+kk),1,sze_csf,1,sze_csf,0,1)
+            !enddo
         else
             !call convertWFfromCSFtoDET(N_st_diag,U_csf(1,shift+1),U)
             !call convertWFfromCSFtoDET(N_st_diag,W_csf(1,shift+1),W)
@@ -323,9 +339,24 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
             !call convertWFfromDETtoCSF(N_st_diag,U,U_csf(1,shift+1))
             !call convertWFfromDETtoCSF(N_st_diag,W,W_csf(1,shift+1))
 !             call calculate_sigma_vector_cfg_nst(W_csf(1,shift+1),U_csf(1,shift+1),N_st_diag,sze_csf,1,sze_csf,0,1)
+            allocate(tmpW(sze_csf,N_st_diag))
+            allocate(tmpU(sze_csf,N_st_diag))
             do kk=1,N_st_diag
-                call calculate_sigma_vector_cfg_nst_naive_store(W_csf(1,shift+kk),U_csf(1,shift+kk),1,sze_csf,1,sze_csf,0,1)
+              do ii=1,sze_csf
+                tmpU(ii,kk) = U_csf(ii,shift+kk)
+              enddo
             enddo
+            call calculate_sigma_vector_cfg_nst(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1)
+            do kk=1,N_st_diag
+              do ii=1,sze_csf
+                W_csf(ii,shift+kk)=tmpW(ii,kk)
+              enddo
+            enddo
+            deallocate(tmpW)
+            deallocate(tmpU)
+            !do kk=1,N_st_diag
+            !    call calculate_sigma_vector_cfg_nst_naive_store(W_csf(1,shift+kk),U_csf(1,shift+kk),1,sze_csf,1,sze_csf,0,1)
+            !enddo
         endif
       else
          ! Already computed in update below