Documentation for module rt_propagation_output

Routine for the real time propagation output.

source: rt_propagation_output.F
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public Subroutines/Functions:

Reports the sparsity pattern of the complex density matrix
computs the convergence criterion for RTP and EMD
computs the convergence criterion for RTP and EMD based on the density matrix
...

SUBROUTINEreport_density_occupation(filter_eps, rho)

Reports the sparsity pattern of the complex density matrix

Arguments:
REAL(dp)
:: filter_eps ...
POINTER
:: rho(:) ...

SUBROUTINErt_convergence(rtp, matrix_s, delta_mos, delta_eps)

computs the convergence criterion for RTP and EMD

Arguments:
POINTER
:: rtp ...
TYPE(dbcsr_type),
POINTER
:: matrix_s Overlap matrix without the derivatives
POINTER
:: delta_mos(:) ...
REAL(dp),
INTENT(out)
:: delta_eps ...

SUBROUTINErt_convergence_density(rtp, delta_p, delta_eps)

computs the convergence criterion for RTP and EMD based on the density matrix

Arguments:
POINTER
:: rtp ...
POINTER
:: delta_p(:) ...
REAL(dp),
INTENT(out)
:: delta_eps ...

SUBROUTINErt_prop_output(qs_env, run_type, delta_iter, used_time)

...

Arguments:
POINTER
:: qs_env ...
INTEGER,
INTENT(in)
:: run_type ...
REAL(dp),
INTENT(in),
OPTIONAL
:: delta_iter ...
REAL(dp),
INTENT(in),
OPTIONAL
:: used_time ...