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Update davidson guess for cfg.
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@ -265,36 +265,21 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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! ===================
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! ===================
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converged = .False.
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converged = .False.
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kk=1
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call convertWFfromDETtoCSF(N_st_diag,u_in(1,1),U_csf(1,1))
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do k=N_st+1,N_st_diag
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do k=N_st+1,N_st_diag
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do i=1,sze
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do i=1,sze_csf
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!call random_number(r1)
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call random_number(r1)
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!call random_number(r2)
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call random_number(r2)
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r1 = 0.5
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r2 = 0.5
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r1 = dsqrt(-2.d0*dlog(r1))
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r1 = dsqrt(-2.d0*dlog(r1))
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r2 = dtwo_pi*r2
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r2 = dtwo_pi*r2
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u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st)
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U_csf(i,k) = r1*dcos(r2) * u_csf(i,k-N_st)
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enddo
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enddo
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do while(POPCNT(AND(psi_det(1,1,kk),psi_det(1,2,kk))) .ne. 3)
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U_csf(k,k) = u_csf(k,k) + 10.d0
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kk=kk+1
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end do
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u_in(kk,k) = u_in(kk,k) + 10.d0
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kk=kk+1
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enddo
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enddo
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do k=1,N_st_diag
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do k=1,N_st_diag
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call normalize(u_in(1,k),sze)
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call normalize(U_csf(1,k),sze_csf)
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enddo
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enddo
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call convertWFfromCSFtoDET(N_st_diag,U_csf(1,1),U(1,1))
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do k=1,N_st_diag
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do i=1,sze
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U(i,k) = u_in(i,k)
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enddo
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enddo
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! Make random verctors eigenstates of S2
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call convertWFfromDETtoCSF(N_st_diag,U,U_csf)
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!call convertWFfromCSFtoDET(N_st_diag,U_csf,U)
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do while (.not.converged)
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do while (.not.converged)
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itertot = itertot+1
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itertot = itertot+1
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