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subroutine, public | rt_propagation_output::rt_prop_output (qs_env, run_type, delta_iter, used_time) |
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subroutine, public | rt_propagation_output::rt_convergence (rtp, matrix_s, delta_mos, delta_eps) |
| computes the convergence criterion for RTP and EMD
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subroutine, public | rt_propagation_output::rt_convergence_density (rtp, delta_p, delta_eps) |
| computes the convergence criterion for RTP and EMD based on the density matrix
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subroutine, public | rt_propagation_output::report_density_occupation (filter_eps, rho) |
| Reports the sparsity pattern of the complex density matrix.
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