rt_propagation_output.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

Modules
module	rt_propagation_output
	Routine for the real time propagation output.

Functions/Subroutines
subroutine, public	rt_propagation_output::rt_prop_output (qs_env, run_type, delta_iter, used_time)
	...
subroutine, public	rt_propagation_output::rt_convergence (rtp, matrix_s, delta_mos, delta_eps)
	computes the convergence criterion for RTP and EMD
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
subroutine, public	rt_propagation_output::report_density_occupation (filter_eps, rho)
	Reports the sparsity pattern of the complex density matrix.
subroutine, public	rt_propagation_output::print_moments (moments_section, info_unit, moments, time, imag_opt)
	Print the dipole moments into a file.
subroutine, public	rt_propagation_output::calc_local_moment (moment_matrices, density_matrices, work, moment, imag_opt)
	Calculate the values of real/imaginary parts of moments in all directions.
subroutine, public	rt_propagation_output::print_ft (rtp_section, moments, times, fields, rtc, info_opt, cell)
	Calculate and print the Fourier transforms + polarizabilites from moment trace.