S>0 runs. Need to check energy.

src/csf/cfgCI_utils.c

@@ -32,8 +32,8 @@ void getncsfs1(int *inpnsomo, int *inpms, int *outncsfs){
 }
 
 void getncsfs(int NSOMO, int MS, int *outncsfs){
-    int nparcoupl = (NSOMO + MS)/2;
+    int nparcoupl = (NSOMO + MS)/2; // n_alpha
-    int nparcouplp1 = ((NSOMO + MS)/2)+1;
+    int nparcouplp1 = ((NSOMO + MS)/2)+1; // n_alpha + 1
     double tmpndets=0.0;
     if(NSOMO == 0){
         (*outncsfs) = 1;

src/csf/configuration_CI_sigma_helpers.irp.f

@@ -107,7 +107,7 @@ use bitmasks
     if(Nsomo_I .EQ. 0) then
       kstart = 1
     else
-      kstart = cfg_seniority_index(max(0,Nsomo_I-2))
+      kstart = cfg_seniority_index(max(NSOMOMin,Nsomo_I-2))
     endif
     kend = idxI-1
 
@@ -121,14 +121,14 @@ use bitmasks
           Jsomo = IBCLR(Isomo,p-1)
           Jsomo = IBSET(Jsomo,q-1)
           Jdomo = Idomo
-          kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2)))
+          kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
           kend = idxI-1
         else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
           ! SOMO -> SOMO
           Jsomo = IBCLR(Isomo,p-1)
           Jsomo = IBCLR(Jsomo,q-1)
           Jdomo = IBSET(Idomo,q-1)
-          kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-4)))
+          kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-4)))
           kend = idxI-1
         else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
           ! DOMO -> VMO
@@ -143,7 +143,7 @@ use bitmasks
           Jsomo = IBCLR(Jsomo,q-1)
           Jdomo = IBCLR(Idomo,p-1)
           Jdomo = IBSET(Jdomo,q-1)
-          kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2)))
+          kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
           kend = idxI-1
         else
           print*,"Something went wrong in obtain_associated_alphaI"
@@ -227,12 +227,14 @@ use bitmasks
           endif
 
           ! SOMO
+          !print *,i,j,"|",NalphaIcfg, Jsomo, IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
+          if(POPCNT(Jsomo) .ge. NSOMOMin) then
             NalphaIcfg += 1
-          !print *,i,j,"|",NalphaIcfg
             alphasIcfg_list(1,1,idxI,NalphaIcfg) = Jsomo
             alphasIcfg_list(1,2,idxI,NalphaIcfg) = IOR(Jdomo,ISHFT(1_8,n_core_orb)-1)
             NalphaIcfg_list(idxI) = NalphaIcfg
           endif
+        endif
       end do
     end do
 
@@ -240,7 +242,7 @@ use bitmasks
     ppExistsQ = .False.
     Isomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,1))
     Idomo = iand(reunion_of_act_virt_bitmask(1,1),Icfg(1,2))
-    kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2)))
+    kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
     do k = kstart, idxI-1
       diffSOMO = IEOR(Isomo,iand(act_bitmask(1,1),psi_configuration(1,1,k)))
       ndiffSOMO = POPCNT(diffSOMO)
@@ -257,11 +259,13 @@ use bitmasks
     ! Diagonal part (pp,qq)
     if(nholes > 0 .AND. (.NOT. ppExistsQ))then
       ! SOMO
+      if(POPCNT(Jsomo) .ge. NSOMOMin) then
         NalphaIcfg += 1
         alphasIcfg_list(1,1,idxI,NalphaIcfg) = Icfg(1,1)
         alphasIcfg_list(1,2,idxI,NalphaIcfg) = Icfg(1,2)
         NalphaIcfg_list(idxI) = NalphaIcfg
       endif
+    endif
 
     NalphaIcfg = 0
   enddo ! end loop idxI
@@ -373,7 +377,7 @@ END_PROVIDER
   if(Nsomo_I .EQ. 0) then
     kstart = 1
   else
-    kstart = cfg_seniority_index(max(0,Nsomo_I-2))
+    kstart = cfg_seniority_index(max(NSOMOMin,Nsomo_I-2))
   endif
   kend = idxI-1
   !print *,"Isomo"
@@ -398,14 +402,14 @@ END_PROVIDER
            Jsomo = IBCLR(Isomo,p-1)
            Jsomo = IBSET(Jsomo,q-1)
            Jdomo = Idomo
-           kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2)))
+           kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
            kend = idxI-1
         else if(holetype(i) .EQ. 1 .AND. vmotype(j) .EQ. 2) then
            ! SOMO -> SOMO
            Jsomo = IBCLR(Isomo,p-1)
            Jsomo = IBCLR(Jsomo,q-1)
            Jdomo = IBSET(Idomo,q-1)
-           kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-4)))
+           kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-4)))
            kend = idxI-1
         else if(holetype(i) .EQ. 2 .AND. vmotype(j) .EQ. 1) then
            ! DOMO -> VMO
@@ -420,7 +424,7 @@ END_PROVIDER
            Jsomo = IBCLR(Jsomo,q-1)
            Jdomo = IBCLR(Idomo,p-1)
            Jdomo = IBSET(Jdomo,q-1)
-           kstart = max(1,cfg_seniority_index(max(0,Nsomo_I-2)))
+           kstart = max(1,cfg_seniority_index(max(NSOMOMin,Nsomo_I-2)))
            kend = idxI-1
         else
            print*,"Something went wrong in obtain_associated_alphaI"

src/csf/conversion.irp.f

@@ -73,7 +73,6 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out)
 
     ! perhaps blocking with CFGs of same seniority
     ! can be more efficient
-    print *,"bfIcfg=",bfIcfg, " ndetI=",ndetI
     allocate(tempBuffer(bfIcfg,ndetI))
     tempBuffer = DetToCSFTransformationMatrix(s,:bfIcfg,:ndetI)
 

src/csf/sigma_vector.irp.f

@@ -234,7 +234,7 @@ end subroutine get_phase_qp_to_cfg
   ! initialization
   psi_coef_config = 0.d0
   DetToCSFTransformationMatrix(0,:,:) = 1.d0
-  do i = 2-iand(elec_alpha_num-elec_beta_num,1), NSOMOMax,2
+  do i = 2-iand(MS,1), NSOMOMax,2
     Isomo = IBSET(0_8, i) - 1_8
     ! rows = Ncsfs
     ! cols = Ndets
@@ -287,7 +287,9 @@ end subroutine get_phase_qp_to_cfg
         if (psi_configuration(k,1,i) == 0_bit_kind) cycle
         s = s + popcnt(psi_configuration(k,1,i))
       enddo
-      bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
+      salpha = (s+MS)/2
+      bfIcfg = max(1,nint((binom(s,salpha)-binom(s,salpha+1))))
+      !bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1))))
 
       ! perhaps blocking with CFGs of same seniority
       ! can be more efficient
@@ -1374,7 +1376,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
   integer(omp_lock_kind), allocatable :: lock(:)
   call omp_set_max_active_levels(1)
 
-  print *," sze = ",sze
+  !print *," sze = ",sze
   allocate(lock(sze))
   do i=1,sze
     call omp_init_lock(lock(i))
@@ -1383,7 +1385,6 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
   !  print *,"i=",i," psi_cfg_data_1=",psi_config_data(i,1)," psi_cfg_data_2=",psi_config_data(i,2)
   !end do
 
-  !print *," sze = ",sze
   allocate(diag_energies(n_CSF))
   call calculate_preconditioner_cfg(diag_energies)
 
@@ -1639,6 +1640,7 @@ 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)
@@ -1648,6 +1650,7 @@ subroutine calculate_sigma_vector_cfg_nst_naive_store(psi_out, psi_in, n_st, sze
            ! for E_pp E_rs and E_ppE_rr case
            rowsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,1)
            colsikpq = AIJpqMatrixDimsList(NSOMOalpha,extype,pmodel,qmodel,2)
+           !print *,"j=",j," Nsomo=",NSOMOalpha," rowsikpq=",rowsikpq," colsikpq=",colsikpq, " p=",pmodel," q=",qmodel, " extyp=",extype
            totcolsTKI += colsikpq
            rowsTKI = rowsikpq
         enddo

src/davidson/diagonalization_hcfg.irp.f

@@ -324,6 +324,7 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
                 tmpU(kk,ii) = U_csf(ii,shift+kk)
               enddo
             enddo
+            !tmpU(1,1)=1.0d0
             call calculate_sigma_vector_cfg_nst_naive_store(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1)
             do kk=1,N_st_diag
               do ii=1,sze_csf
@@ -331,6 +332,16 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
               enddo
             enddo
 
+            !U_csf = 0.0d0
+            !U_csf(1,1) = 1.0d0
+            !u_in = 0.0d0
+            !call convertWFfromCSFtoDET(N_st_diag,tmpU,U2)
+            !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))
+            !end do
+            !stop
             deallocate(tmpW)
             deallocate(tmpU)
         endif

src/davidson/diagonalize_ci.irp.f

@@ -71,10 +71,8 @@ END_PROVIDER
 
    if (diag_algorithm == "Davidson") then
 
-     !if (do_csf) then
+     if (do_csf) then
-     if (.true.) then
+       if (sigma_vector_algorithm == 'det') then
-       !if (sigma_vector_algorithm == 'det') then
-       if (.false.) then
          call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
            size(CI_eigenvectors,1),CI_electronic_energy,               &
            N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)