rt_make_propagators Module Reference

Routines for calculating a complex matrix exponential. More...

Functions/Subroutines
subroutine, public	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	propagate_exp_density (rtp, rtp_control)
	Propagation of the density matrix instead of the atomic orbitals via a matrix exponential.
subroutine, public	propagate_arnoldi (rtp, rtp_control)
	computes U_prop*MOs using arnoldi subspace algorithm
subroutine, public	propagate_bch (rtp, rtp_control)
	Propagation using the Baker-Campbell-Hausdorff expansion, currently only works for rtp.
subroutine, public	compute_exponential (propagator, propagator_matrix, rtp_control, rtp)
	decides which type of exponential has to be computed
subroutine, public	compute_exponential_sparse (propagator, propagator_matrix, rtp_control, rtp)
	Sparse versions of the matrix exponentials.

Detailed Description

Routines for calculating a complex matrix exponential.

Author

Florian Schiffmann (02.09)

Function/Subroutine Documentation

propagate_exp()

subroutine, public rt_make_propagators::propagate_exp	(	type(rt_prop_type), pointer	rtp,
		type(rtp_control_type), pointer	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

Parameters

rtp	...
rtp_control	...

Author

Florian Schiffmann (02.09)

Definition at line 71 of file rt_make_propagators.F.

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propagate_exp_density()

subroutine, public rt_make_propagators::propagate_exp_density	(	type(rt_prop_type), pointer	rtp,
		type(rtp_control_type), pointer	rtp_control
	)

Propagation of the density matrix instead of the atomic orbitals via a matrix exponential.

Parameters

rtp	...
rtp_control	...

Author

Samuel Andermatt (02.2014)

Definition at line 135 of file rt_make_propagators.F.

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propagate_arnoldi()

subroutine, public rt_make_propagators::propagate_arnoldi	(	type(rt_prop_type), pointer	rtp,
		type(rtp_control_type), pointer	rtp_control
	)

computes U_prop*MOs using arnoldi subspace algorithm

Parameters

rtp	...
rtp_control	...

Author

Florian Schiffmann (02.09)

Definition at line 199 of file rt_make_propagators.F.

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propagate_bch()

subroutine, public rt_make_propagators::propagate_bch	(	type(rt_prop_type), pointer	rtp,
		type(rtp_control_type), pointer	rtp_control
	)

Propagation using the Baker-Campbell-Hausdorff expansion, currently only works for rtp.

Parameters

rtp	...
rtp_control	...

Author

Samuel Andermatt (02.2014)

Definition at line 267 of file rt_make_propagators.F.

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compute_exponential()

subroutine, public rt_make_propagators::compute_exponential	(	type(dbcsr_p_type), dimension(:), pointer	propagator,
		type(dbcsr_p_type), dimension(:), pointer	propagator_matrix,
		type(rtp_control_type), pointer	rtp_control,
		type(rt_prop_type), pointer	rtp
	)

decides which type of exponential has to be computed

Parameters

propagator	...
propagator_matrix	...
rtp_control	...
rtp	...

Author

Florian Schiffmann (02.09)

Definition at line 338 of file rt_make_propagators.F.

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compute_exponential_sparse()

subroutine, public rt_make_propagators::compute_exponential_sparse	(	type(dbcsr_p_type), dimension(:), pointer	propagator,
		type(dbcsr_p_type), dimension(:), pointer	propagator_matrix,
		type(rtp_control_type), pointer	rtp_control,
		type(rt_prop_type), pointer	rtp
	)

Sparse versions of the matrix exponentials.

Parameters

propagator	...
propagator_matrix	...
rtp_control	...
rtp	...

Author

Samuel Andermatt (02.14)

Definition at line 402 of file rt_make_propagators.F.

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