propagation_ops_elec_oct_m Module Reference

Data Types
type	propagation_ops_elec_t

Functions/Subroutines
subroutine, public	propagation_ops_elec_update_hamiltonian (namespace, space, st, mesh, hm, ext_partners, time)
subroutine, public	propagation_ops_elec_move_ions (wo, gr, hm, st, namespace, space, ions_dyn, ions, ext_partners, mc, time, dt, save_pos)
subroutine, public	propagation_ops_elec_propagate_ions_and_cell (gr, hm, st, namespace, space, ions_dyn, ions, mc, time, dt_ions)
subroutine, public	propagation_ops_elec_restore_ions (wo, ions_dyn, ions)
subroutine, public	propagation_ops_elec_propagate_gauge_field (wo, gfield, dt, time, save_gf)
subroutine, public	propagation_ops_elec_restore_gauge_field (wo, namespace, space, hm, mesh, ext_partners)
subroutine, public	propagation_ops_elec_exp_apply (te, namespace, st, mesh, hm, dt, op)
subroutine, public	propagation_ops_elec_fuse_density_exp_apply (te, namespace, st, gr, hm, dt, dt2, op, st_td)
	Apply \( \e^{-i dt H} \) to all states, and accumulate the density in the same pass. More...
subroutine, public	propagation_ops_do_pack (st, hm, ib, ik, copy)
subroutine, public	propagation_ops_do_unpack (st, hm, ib, ik)
subroutine, public	propagation_ops_finish_unpack (st, hm, ib, ik)
subroutine, public	propagation_ops_elec_interpolate_get (hm, vks_old)
subroutine	calculate_mxll_dipole_field (hm, mesh, st)

Function/Subroutine Documentation

propagation_ops_elec_update_hamiltonian()

subroutine, public propagation_ops_elec_oct_m::propagation_ops_elec_update_hamiltonian	(	type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(states_elec_t), intent(inout)	st,
		class(mesh_t), intent(in)	mesh,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(partner_list_t), intent(in)	ext_partners,
		real(real64), intent(in)	time
	)

Definition at line 178 of file propagation_ops_elec.F90.

propagation_ops_elec_move_ions()

subroutine, public propagation_ops_elec_oct_m::propagation_ops_elec_move_ions	(	class(propagation_ops_elec_t), intent(inout)	wo,
		type(grid_t), intent(inout)	gr,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(states_elec_t), intent(inout)	st,
		type(namespace_t), intent(in)	namespace,
		type(electron_space_t), intent(in)	space,
		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,
		real(real64), intent(in)	time,
		real(real64), intent(in)	dt,
		logical, intent(in), optional	save_pos
	)

Parameters

[in,out]

mc

index and domain communicators

Definition at line 203 of file propagation_ops_elec.F90.

propagation_ops_elec_propagate_ions_and_cell()

subroutine, public propagation_ops_elec_oct_m::propagation_ops_elec_propagate_ions_and_cell	(	type(grid_t), intent(inout)	gr,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(states_elec_t), intent(inout)	st,
		type(namespace_t), intent(in)	namespace,
		type(electron_space_t), intent(in)	space,
		type(ion_dynamics_t), intent(inout)	ions_dyn,
		type(ions_t), intent(inout)	ions,
		type(multicomm_t), intent(inout)	mc,
		real(real64), intent(in)	time,
		real(real64), intent(in)	dt_ions
	)

Parameters

[in,out]

mc

index and domain communicators

Definition at line 244 of file propagation_ops_elec.F90.

propagation_ops_elec_restore_ions()

subroutine, public propagation_ops_elec_oct_m::propagation_ops_elec_restore_ions	(	class(propagation_ops_elec_t), intent(inout)	wo,
		type(ion_dynamics_t), intent(inout)	ions_dyn,
		type(ions_t), intent(inout)	ions
	)

Definition at line 272 of file propagation_ops_elec.F90.

propagation_ops_elec_propagate_gauge_field()

subroutine, public propagation_ops_elec_oct_m::propagation_ops_elec_propagate_gauge_field	(	class(propagation_ops_elec_t), intent(inout)	wo,
		type(gauge_field_t), intent(inout)	gfield,
		real(real64), intent(in)	dt,
		real(real64), intent(in)	time,
		logical, intent(in), optional	save_gf
	)

Definition at line 292 of file propagation_ops_elec.F90.

propagation_ops_elec_restore_gauge_field()

subroutine, public propagation_ops_elec_oct_m::propagation_ops_elec_restore_gauge_field	(	class(propagation_ops_elec_t), intent(inout)	wo,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(hamiltonian_elec_t), intent(inout)	hm,
		class(mesh_t), intent(in)	mesh,
		type(partner_list_t), intent(in)	ext_partners
	)

Definition at line 320 of file propagation_ops_elec.F90.

propagation_ops_elec_exp_apply()

subroutine, public propagation_ops_elec_oct_m::propagation_ops_elec_exp_apply	(	type(exponential_t), intent(inout)	te,
		type(namespace_t), intent(in)	namespace,
		type(states_elec_t), intent(inout)	st,
		class(mesh_t), intent(in)	mesh,
		type(hamiltonian_elec_t), intent(inout)	hm,
		real(real64), intent(in)	dt,
		class(operator_t), intent(in), optional	op
	)

Parameters

[in]

op

operator to be applied in the exponential

Definition at line 349 of file propagation_ops_elec.F90.

propagation_ops_elec_fuse_density_exp_apply()

subroutine, public propagation_ops_elec_oct_m::propagation_ops_elec_fuse_density_exp_apply	(	type(exponential_t), intent(inout)	te,
		type(namespace_t), intent(in)	namespace,
		type(states_elec_t), intent(inout)	st,
		type(grid_t), intent(in)	gr,
		type(hamiltonian_elec_t), intent(inout)	hm,
		real(real64), intent(in)	dt,
		real(real64), intent(in), optional	dt2,
		class(operator_t), intent(in), optional	op,
		type(states_elec_t), intent(inout), optional, target	st_td
	)

Apply \( \e^{-i dt H} \) to all states, and accumulate the density in the same pass.

With dt only, the states are propagated a half time-step: stpsib <- exp(-i dt H) stpsib. The density of stpsib is written to strho.

With dt and dt2, the states are simultaneously propagated half and full time-steps: stpsib <- exp(-i dt H) stpsib. zpsib_dt <- exp(-i dt2 H) stpsib

If st_td is present, zpsib_dt points to st_tdpsib, so the dt2-propagated states are also returned. Otherwise zpsib_dt is a local buffer that is discarded.

If dt2 is passed, the density is always computed for the full time step. If st_td is present, the density is returned in st_tdrho, otherwise it is returned in strho.

Parameters

[in]	op	operator to be applied in the exponential
[in,out]	st_td	Optional full-time states, required for the

Definition at line 409 of file propagation_ops_elec.F90.

propagation_ops_do_pack()

subroutine, public propagation_ops_elec_oct_m::propagation_ops_do_pack	(	type(states_elec_t), intent(inout)	st,
		type(hamiltonian_elec_t), intent(inout)	hm,
		integer, intent(in)	ib,
		integer, intent(in)	ik,
		logical, intent(in), optional	copy
	)

Definition at line 521 of file propagation_ops_elec.F90.

propagation_ops_do_unpack()

subroutine, public propagation_ops_elec_oct_m::propagation_ops_do_unpack	(	type(states_elec_t), intent(inout)	st,
		type(hamiltonian_elec_t), intent(inout)	hm,
		integer, intent(in)	ib,
		integer, intent(in)	ik
	)

Definition at line 544 of file propagation_ops_elec.F90.

propagation_ops_finish_unpack()

subroutine, public propagation_ops_elec_oct_m::propagation_ops_finish_unpack	(	type(states_elec_t), intent(inout)	st,
		type(hamiltonian_elec_t), intent(inout)	hm,
		integer, intent(in)	ib,
		integer, intent(in)	ik
	)

Definition at line 560 of file propagation_ops_elec.F90.

propagation_ops_elec_interpolate_get()

subroutine, public propagation_ops_elec_oct_m::propagation_ops_elec_interpolate_get	(	type(hamiltonian_elec_t), intent(inout)	hm,
		type(potential_interpolation_t), intent(inout)	vks_old
	)

Definition at line 576 of file propagation_ops_elec.F90.

calculate_mxll_dipole_field()

subroutine propagation_ops_elec_oct_m::calculate_mxll_dipole_field ( type(hamiltonian_elec_t), intent(inout), target  hm, class(mesh_t), intent(in)  mesh, type(states_elec_t), intent(in)  st  )

private

Definition at line 589 of file propagation_ops_elec.F90.