rt_propagation_methods.F File Reference

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

Go to the source code of this file.

Modules
module	rt_propagation_methods
	Routines for propagating the orbitals.

Functions/Subroutines
subroutine, public	rt_propagation_methods::propagation_step (qs_env, rtp, rtp_control)
	performs a single propagation step a(t+Dt)=U(t+Dt,t)*a(0) and calculates the new exponential
subroutine, public	rt_propagation_methods::calc_sinvh (rtp, matrix_ks, matrix_ks_im, rtp_control)
	computes S_inv*H, if needed Sinv*B and S_inv*H_imag and store these quantities to the
subroutine, public	rt_propagation_methods::s_matrices_create (s_mat, rtp)
	calculates the needed overlap-like matrices depending on the way the exponential is calculated, only S^-1 is needed
subroutine, public	rt_propagation_methods::put_data_to_history (rtp, mos, rho, s_mat, ihist)
	...