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Corrected bugs in CASSD
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b21cfe99c8
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@ -115,7 +115,7 @@ program full_ci
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call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
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call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
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exc_max = max(exc_max,degree)
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exc_max = max(exc_max,degree)
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enddo
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enddo
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print *, psi_coef_cas_diagonalized(i,:)
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print *, psi_cas_coef(i,:)
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call debug_det(psi_cas(1,1,i),N_int)
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call debug_det(psi_cas(1,1,i),N_int)
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print *, ''
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print *, ''
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enddo
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enddo
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@ -177,6 +177,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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converged = .False.
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converged = .False.
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do k=1,N_st
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call normalize(u_in(1,k),sze)
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enddo
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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
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double precision :: r1, r2
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double precision :: r1, r2
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@ -195,7 +199,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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enddo
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enddo
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do while (.not.converged)
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do while (.not.converged)
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do k=1,N_st_diag
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do k=1,N_st_diag
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