Fixed some bugs for S>0.

src/csf/configuration_CI_sigma_helpers.irp.f

@@ -44,10 +44,13 @@ use bitmasks
   logical                        :: pqAlreadyGenQ
   logical                        :: pqExistsQ
   logical                        :: ppExistsQ
+  integer*8                      :: MS
 
   double precision               :: t0, t1
   call wall_time(t0)
 
+  MS = elec_alpha_num-elec_beta_num
+
   allocate(tableUniqueAlphas(mo_num,mo_num))
   NalphaIcfg_list = 0
 
@@ -128,8 +131,13 @@ use bitmasks
           Jsomo = IBCLR(Isomo,p-1)
           Jsomo = IBCLR(Jsomo,q-1)
           Jdomo = IBSET(Idomo,q-1)
-          kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-4)))
+          ! Check for Minimal alpha electrons (MS)
-          kend = idxI-1
+          if(POPCNT(Jsomo).ge.MS)then
+            kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-4)))
+            kend = idxI-1
+          else
+            cycle
+          endif
         else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
           ! DOMO -> VMO
           Jsomo = IBSET(Isomo,p-1)
@@ -148,6 +156,10 @@ use bitmasks
         else
           print*,"Something went wrong in obtain_associated_alphaI"
         endif
+        ! Check for Minimal alpha electrons (MS)
+        if(POPCNT(Jsomo).lt.MS)then
+          cycle
+        endif
 
         ! Again, we don't have to search from 1
         ! we just use seniority to find the
@@ -211,6 +223,12 @@ use bitmasks
             Jsomo = IBCLR(Isomo,p-1)
             Jsomo = IBCLR(Jsomo,q-1)
             Jdomo = IBSET(Idomo,q-1)
+            if(POPCNT(Jsomo).ge.MS)then
+              kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-4)))
+              kend = idxI-1
+            else
+              cycle
+            endif
           else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
             ! DOMO -> VMO
             Jsomo = IBSET(Isomo,p-1)

src/csf/obtain_I_foralpha.irp.f

@@ -205,12 +205,14 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
   integer*8                                :: xordiffSOMODOMO
   integer                                  :: ndiffSOMO
   integer                                  :: ndiffDOMO
-  integer                                  :: nxordiffSOMODOMO
+  integer                        :: nxordiffSOMODOMO
-  integer :: iii,ii,i,j,k,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp,nholes
+  integer                        :: iii,ii,i,j,k,l,p,q,nsomoJ,nsomoalpha,starti,endi,extyp,nholes
-  integer :: listholes(mo_num)
+  integer                        :: listholes(mo_num)
-  integer :: holetype(mo_num)
+  integer                        :: holetype(mo_num)
-  integer :: end_index
+  integer                        :: end_index
-  integer :: Nsomo_alpha
+  integer                        :: Nsomo_alpha
+  integer*8                      :: MS
+  MS = elec_alpha_num-elec_beta_num
 
   nconnectedI = 0
   end_index = N_configuration
@@ -233,6 +235,10 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
      Idomo = Ialpha(1,2)
      Jsomo = psi_configuration(1,1,i)
      Jdomo = psi_configuration(1,2,i)
+     ! Check for Minimal alpha electrons (MS)
+     if(POPCNT(Isomo).lt.MS)then
+       cycle
+     endif
      diffSOMO = IEOR(Isomo,Jsomo)
      ndiffSOMO = POPCNT(diffSOMO)
      !if(idxI.eq.1)then
@@ -299,6 +305,10 @@ subroutine obtain_connected_I_foralpha(idxI, Ialpha, connectedI, idxs_connectedI
 !IRP_ELSE
               p = TRAILZ(Isomo) + 1
 !IRP_ENDIF
+              ! Check for Minimal alpha electrons (MS)
+              !if(POPCNT(Isomo).lt.MS)then
+              !  cycle
+              !endif
            end if
         case (2)
            ! DOMO -> SOMO

src/csf/sigma_vector.irp.f

@@ -1578,7 +1578,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
   deallocate(excitationIds_single)
   deallocate(excitationTypes_single)
 
-  !print *," singles part psi(1,177)=",psi_out(1,177)
+  !print *," singles part psi(1,5)=",psi_out(1,5)
   
   allocate(listconnectedJ(N_INT,2,max(sze,10000)))
   allocate(alphas_Icfg(N_INT,2,max(sze,10000)))
@@ -1622,6 +1622,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
      call obtain_connected_J_givenI(i, Icfg, listconnectedJ, idslistconnectedJ, nconnectedJ, ntotJ)
 
      ! TODO : remove doubly excited for return
+     !print *,"I=",i," isomo=",psi_configuration(1,1,i)," idomo=",psi_configuration(1,2,i), " psiout=",psi_out(1,5)
      do k = 1,Nalphas_Icfg
         ! Now generate all singly excited with respect to a given alpha CFG
 
@@ -1640,7 +1641,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
         totcolsTKI = 0
         rowsTKI = -1
         NSOMOalpha = getNSOMO(alphas_Icfg(:,:,k))
-        !print *,"alphas_Icfg=",alphas_Icfg(1,1,k)
         do j = 1,nconnectedI
            NSOMOI = getNSOMO(connectedI_alpha(:,:,j))
            p = excitationIds(1,j)
@@ -1690,6 +1690,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
             moj = excitationIds(2,l) ! s
             mol = excitationIds(1,l) ! r
             diagfac =  diagfactors_0 * diagfactors(l)* mo_two_e_integral(mok,mol,moi,moj)! g(pq,sr) = <ps,qr>
+            !print *,"p=",mok,"q=",mol,"r=",moi,"s=",moj
             do m = 1,colsikpq
                ! <ij|kl> = (ik|jl)
                GIJpqrs(totcolsTKI+m,l) = diagfac
@@ -1749,7 +1750,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
   deallocate(excitationTypes)
   deallocate(diagfactors)
 
-  !print *," psi(1,177)=",psi_out(1,177)
+  !print *," psi(1,823)=",psi_out(1,823), " g(1 8, 3 15)=",mo_two_e_integral(1,8,3,15), " ncore=",n_core_orb
 
   ! Add the diagonal contribution
   !$OMP DO

src/davidson/diagonalization_hcfg.irp.f

@@ -339,7 +339,10 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
             !call H_u_0_nstates_openmp(u_in,U2,N_st_diag,sze)
             !call convertWFfromDETtoCSF(N_st_diag,u_in(1,1),W_csf2(1,1))
             !do i=1,sze_csf
-            !  print *,"I=",i," qp=",W_csf2(i,1)," my=",W_csf(i,1), " diff=",dabs(W_csf2(i,1))-dabs(W_csf(i,1))
+            !  print *,"I=",i," qp=",W_csf2(i,1)," my=",W_csf(i,1)," diff=",dabs(W_csf2(i,1))-dabs(W_csf(i,1))
+            !  if(dabs(dabs(W_csf2(i,1))-dabs(W_csf(i,1))) .gt. 1.0e-10)then
+            !    print *,"somo=",psi_configuration(1,1,i)," domo=",psi_configuration(1,2,i)," diff=",dabs(W_csf2(i,1))-dabs(W_csf(i,1))
+            !  endif
             !end do
             !stop
             deallocate(tmpW)