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Merge pull request #287 from QuantumPackage/dev-stable-tc-scf
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Dev stable tc scf
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@ -39,7 +39,7 @@ subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
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write(*,'(A28,X,I10,X,100(F16.8,X))')'Ndet,E,E+PT2,E+RPT2,|PT2|=',ndet,E_tc ,E_tc + pt2_tmp/norm,E_tc + rpt2_tmp/norm,abs_pt2
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print*,'*****'
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endif
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psi_energy(1:N_states) = eigval_right_tc_bi_orth(1:N_states)
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psi_energy(1:N_states) = eigval_right_tc_bi_orth(1:N_states) - nuclear_repulsion
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psi_s2(1:N_states) = s2_eigvec_tc_bi_orth(1:N_states)
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E_tc = eigval_right_tc_bi_orth(1)
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