propagator_etrs_oct_m Module Reference

Functions/Subroutines
subroutine, public	td_etrs (ks, namespace, space, hm, ext_partners, gr, st, tr, time, dt, ions_dyn, ions, mc)
	Propagator with enforced time-reversal symmetry. More...
subroutine, public	td_etrs_sc (ks, namespace, space, hm, ext_partners, gr, st, tr, time, dt, ions_dyn, ions, mc, sctol, scsteps)
	Propagator with enforced time-reversal symmetry and self-consistency. More...
subroutine, public	td_aetrs (namespace, space, hm, gr, st, tr, time, dt, ions_dyn, ions, ext_partners, mc)
	Propagator with approximate enforced time-reversal symmetry. More...
subroutine, public	td_caetrs (ks, namespace, space, hm, ext_partners, gr, st, tr, time, dt, ions_dyn, ions, mc)
	Propagator with approximate enforced time-reversal symmetry. More...

Function/Subroutine Documentation

td_etrs()

subroutine, public propagator_etrs_oct_m::td_etrs	(	type(v_ks_t), intent(inout)	ks,
		type(namespace_t), intent(in)	namespace,
		type(electron_space_t), intent(in)	space,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(partner_list_t), intent(in)	ext_partners,
		type(grid_t), intent(inout)	gr,
		type(states_elec_t), intent(inout)	st,
		type(propagator_base_t), intent(inout)	tr,
		real(real64), intent(in)	time,
		real(real64), intent(in)	dt,
		type(ion_dynamics_t), intent(inout)	ions_dyn,
		type(ions_t), intent(inout)	ions,
		type(multicomm_t), intent(inout)	mc
	)

Propagator with enforced time-reversal symmetry.

Parameters

[in,out]

mc

index and domain communicators

Definition at line 167 of file propagator_etrs.F90.

td_etrs_sc()

subroutine, public propagator_etrs_oct_m::td_etrs_sc	(	type(v_ks_t), intent(inout)	ks,
		type(namespace_t), intent(in)	namespace,
		type(electron_space_t), intent(in)	space,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(partner_list_t), intent(in)	ext_partners,
		type(grid_t), intent(inout)	gr,
		type(states_elec_t), intent(inout)	st,
		type(propagator_base_t), intent(inout)	tr,
		real(real64), intent(in)	time,
		real(real64), intent(in)	dt,
		type(ion_dynamics_t), intent(inout)	ions_dyn,
		type(ions_t), intent(inout)	ions,
		type(multicomm_t), intent(inout)	mc,
		real(real64), intent(in)	sctol,
		integer, intent(out), optional	scsteps
	)

Propagator with enforced time-reversal symmetry and self-consistency.

Parameters

[in,out]

mc

index and domain communicators

Definition at line 230 of file propagator_etrs.F90.

td_aetrs()

subroutine, public propagator_etrs_oct_m::td_aetrs	(	type(namespace_t), intent(in)	namespace,
		type(electron_space_t), intent(in)	space,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(grid_t), intent(inout)	gr,
		type(states_elec_t), intent(inout)	st,
		type(propagator_base_t), intent(inout)	tr,
		real(real64), intent(in)	time,
		real(real64), intent(in)	dt,
		type(ion_dynamics_t), intent(inout)	ions_dyn,
		type(ions_t), intent(inout)	ions,
		type(partner_list_t), intent(in)	ext_partners,
		type(multicomm_t), intent(inout)	mc
	)

Propagator with approximate enforced time-reversal symmetry.

Parameters

[in,out]

mc

index and domain communicators

Definition at line 357 of file propagator_etrs.F90.

td_caetrs()

subroutine, public propagator_etrs_oct_m::td_caetrs	(	type(v_ks_t), intent(inout)	ks,
		type(namespace_t), intent(in)	namespace,
		type(electron_space_t), intent(in)	space,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(partner_list_t), intent(in)	ext_partners,
		type(grid_t), intent(inout)	gr,
		type(states_elec_t), intent(inout)	st,
		type(propagator_base_t), intent(inout)	tr,
		real(real64), intent(in)	time,
		real(real64), intent(in)	dt,
		type(ion_dynamics_t), intent(inout)	ions_dyn,
		type(ions_t), intent(inout)	ions,
		type(multicomm_t), intent(inout)	mc
	)

Propagator with approximate enforced time-reversal symmetry.

Parameters

[in,out]

mc

index and domain communicators

Definition at line 402 of file propagator_etrs.F90.