rt_make_propagators.F File Reference

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

Go to the source code of this file.

Modules
module	rt_make_propagators
	Routines for calculating a complex matrix exponential.

Functions/Subroutines
subroutine, public	rt_make_propagators::propagate_exp (rtp, rtp_control)
	performs propagations if explicit matrix exponentials are used ETRS: exp(i*H(t+dt)*dt/2)*exp(i*H(t)*dt/2)*MOS EM: exp[-idt/2H(t+dt/2)*MOS
subroutine, public	rt_make_propagators::propagate_exp_density (rtp, rtp_control)
	Propagation of the density matrix instead of the atomic orbitals via a matrix exponential.
subroutine, public	rt_make_propagators::propagate_arnoldi (rtp, rtp_control)
	computes U_prop*MOs using arnoldi subspace algorithm
subroutine, public	rt_make_propagators::propagate_bch (rtp, rtp_control)
	Propagation using the Baker-Campbell-Hausdorff expansion, currently only works for rtp.
subroutine, public	rt_make_propagators::compute_exponential (propagator, propagator_matrix, rtp_control, rtp)
	decides which type of exponential has to be computed
subroutine, public	rt_make_propagators::compute_exponential_sparse (propagator, propagator_matrix, rtp_control, rtp)
	Sparse versions of the matrix exponentials.