propagator_elec_oct_m Module Reference

Functions/Subroutines
subroutine, public	propagator_elec_copy (tro, tri)
subroutine, public	propagator_elec_init (gr, namespace, st, tr, have_fields, family_is_mgga_with_exc)
subroutine, public	propagator_elec_set_scf_prop (tr, threshold)
subroutine, public	propagator_elec_remove_scf_prop (tr)
subroutine, public	propagator_elec_end (tr)
subroutine, public	propagator_elec_run_zero_iter (hm, gr, tr)
subroutine, public	propagator_elec_dt (ks, namespace, space, hm, gr, st, tr, time, dt, nt, ions_dyn, ions, ext_partners, outp, write_handler, scsteps, update_energy, qcchi)
	Propagates st from time - dt to t. If dt<0, it propagates backwards from t+|dt| to t. More...
logical pure function, public	propagator_elec_ions_are_propagated (tr)
subroutine, public	propagator_elec_dt_bo (scf, namespace, space, gr, ks, st, hm, ions, ext_partners, mc, outp, iter, dt, ions_dyn, scsteps)

Function/Subroutine Documentation

propagator_elec_copy()

subroutine, public propagator_elec_oct_m::propagator_elec_copy	(	type(propagator_base_t), intent(inout)	tro,
		type(propagator_base_t), intent(in)	tri
	)

Definition at line 175 of file propagator_elec.F90.

propagator_elec_init()

subroutine, public propagator_elec_oct_m::propagator_elec_init	(	type(grid_t), intent(in)	gr,
		type(namespace_t), intent(in)	namespace,
		type(states_elec_t), intent(in)	st,
		type(propagator_base_t), intent(inout)	tr,
		logical, intent(in)	have_fields,
		logical, intent(in)	family_is_mgga_with_exc
	)

Parameters

[in]

have_fields

whether there is an associated "field" that must be propagated (currently ions or a gauge field).

Definition at line 213 of file propagator_elec.F90.

propagator_elec_set_scf_prop()

subroutine, public propagator_elec_oct_m::propagator_elec_set_scf_prop	(	type(propagator_base_t), intent(inout)	tr,
		real(real64), intent(in), optional	threshold
	)

Definition at line 471 of file propagator_elec.F90.

propagator_elec_remove_scf_prop()

subroutine, public propagator_elec_oct_m::propagator_elec_remove_scf_prop

(

type(propagator_base_t), intent(inout)

tr

)

Definition at line 488 of file propagator_elec.F90.

propagator_elec_end()

subroutine, public propagator_elec_oct_m::propagator_elec_end

(

type(propagator_base_t), intent(inout)

tr

)

Definition at line 501 of file propagator_elec.F90.

propagator_elec_run_zero_iter()

subroutine, public propagator_elec_oct_m::propagator_elec_run_zero_iter	(	type(hamiltonian_elec_t), intent(in)	hm,
		type(grid_t), intent(in)	gr,
		type(propagator_base_t), intent(inout)	tr
	)

Definition at line 524 of file propagator_elec.F90.

propagator_elec_dt()

subroutine, public propagator_elec_oct_m::propagator_elec_dt	(	type(v_ks_t), intent(inout), target	ks,
		type(namespace_t), intent(in)	namespace,
		type(electron_space_t), intent(in)	space,
		type(hamiltonian_elec_t), intent(inout), target	hm,
		type(grid_t), intent(inout), target	gr,
		type(states_elec_t), intent(inout), target	st,
		type(propagator_base_t), intent(inout), target	tr,
		real(real64), intent(in)	time,
		real(real64), intent(in)	dt,
		integer, intent(in)	nt,
		type(ion_dynamics_t), intent(inout)	ions_dyn,
		type(ions_t), intent(inout)	ions,
		type(partner_list_t), intent(in)	ext_partners,
		type(output_t), intent(in)	outp,
		type(td_write_t), intent(in)	write_handler,
		integer, intent(out), optional	scsteps,
		logical, intent(in), optional	update_energy,
		type(opt_control_state_t), intent(inout), optional, target	qcchi
	)

Propagates st from time - dt to t. If dt<0, it propagates backwards from t+|dt| to t.

Definition at line 541 of file propagator_elec.F90.

propagator_elec_ions_are_propagated()

logical pure function, public propagator_elec_oct_m::propagator_elec_ions_are_propagated

(

type(propagator_base_t), intent(in)

tr

)

Definition at line 696 of file propagator_elec.F90.

propagator_elec_dt_bo()

subroutine, public propagator_elec_oct_m::propagator_elec_dt_bo	(	type(scf_t), intent(inout)	scf,
		type(namespace_t), intent(in)	namespace,
		type(electron_space_t), intent(in)	space,
		type(grid_t), intent(inout)	gr,
		type(v_ks_t), intent(inout)	ks,
		type(states_elec_t), intent(inout)	st,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(ions_t), intent(inout)	ions,
		type(partner_list_t), intent(in)	ext_partners,
		type(multicomm_t), intent(inout)	mc,
		type(output_t), intent(inout)	outp,
		integer, intent(in)	iter,
		real(real64), intent(in)	dt,
		type(ion_dynamics_t), intent(inout)	ions_dyn,
		integer, intent(inout)	scsteps
	)

Parameters

[in,out]

mc

index and domain communicators

Definition at line 712 of file propagator_elec.F90.