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Doublet also works. Running tests.
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@ -761,7 +761,10 @@ end subroutine get_phase_qp_to_cfg
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! 4. DOMO -> SOMO
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!print *,"Doing DOMO -> SOMO"
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!AIJpqContainer(NSOMOMin,4,1,1,1,1) = 1.0d0
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AIJpqContainer(1,1,1:2,1:2,4,NSOMOMin) = 1.0d0
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AIJpqContainer(1,1,1,1,4,NSOMOMin) = 1.0d0
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AIJpqContainer(1,1,2,2,4,NSOMOMin) = 1.0d0
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AIJpqContainer(1,1,2,1,4,NSOMOMin) =-1.0d0
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AIJpqContainer(1,1,1,2,4,NSOMOMin) =-1.0d0
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do i = NSOMOMin+2, NSOMOMax, 2
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Isomo = ISHFT(1_8,i)-1
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do j = i,i, 2
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@ -779,6 +782,10 @@ end subroutine get_phase_qp_to_cfg
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Jsomo = ISHFT(1_8,j)-1
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endif
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!print *,"k,l=",k,l
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!call debug_spindet(Jsomo,1)
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!call debug_spindet(Isomo,1)
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!AIJpqContainer(i,4,k,l,:,:) = 0.0d0
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AIJpqContainer(:,:,k,l,4,i) = 0.0d0
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call getApqIJMatrixDims(Isomo, &
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@ -324,7 +324,8 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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tmpU(kk,ii) = U_csf(ii,shift+kk)
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enddo
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enddo
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!tmpU(1,1)=1.0d0
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!tmpU =0.0d0
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!tmpU(1,2)=1.0d0
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double precision :: irp_rdtsc
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double precision :: ticks_0, ticks_1
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integer*8 :: irp_imax
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@ -333,7 +334,13 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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call calculate_sigma_vector_cfg_nst_naive_store(tmpW,tmpU,N_st_diag,sze_csf,1,sze_csf,0,1)
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!ticks_1 = irp_rdtsc()
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!print *,' ----Cycles:',(ticks_1-ticks_0)/dble(irp_imax)," ----"
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!print *,' tmpW(1,1)=',tmpW(1,1)
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!print *,' tmpW(1,2)=',tmpW(1,2)
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!do ii=1,sze
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! if (dabs(tmpW(1,ii)) > 1e-18) then
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! print *,tmpW(1,ii)
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! print *,ii,"somo=",psi_configuration(1,1,ii)," domo=",psi_configuration(1,2,ii)
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! endif
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!end do
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!stop
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do kk=1,N_st_diag
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do ii=1,sze_csf
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@ -149,7 +149,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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character*(16384) :: write_buffer
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double precision :: to_print(3,N_st)
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double precision :: cpu, wall
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integer :: shift, shift2, itermax, istate
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integer :: shift, shift2, itermax, istate, ii
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double precision :: r1, r2, alpha
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logical :: state_ok(N_st_diag_in*davidson_sze_max)
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integer :: nproc_target
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@ -362,11 +362,17 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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irp_imax = 1
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!ticks_0 = irp_rdtsc()
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!U = 0d0
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!U(1,1)=1.0d0
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!U(4587,1)=1.0d0
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call H_S2_u_0_nstates_openmp(W(1,shift+1),S_d,U(1,shift+1),N_st_diag,sze)
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!ticks_1 = irp_rdtsc()
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!print *,' ----Cycles:',(ticks_1-ticks_0)/dble(irp_imax)," ----"
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!print *,W(1,1)
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!print *,' tmpW(4587,1)=',W(4587,1)
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!do ii=1,sze
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! if (dabs(W(ii,1)) > 1e-18) then
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! print *,W(ii,1)
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! print *,ii,"alpha=",psi_det(1,1,ii)," beta=",psi_det(1,2,ii)
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! endif
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!end do
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!stop
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endif
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S(1:sze,shift+1:shift+N_st_diag) = real(S_d(1:sze,1:N_st_diag))
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