Data Types
type	oct_prop_t

Functions/Subroutines
subroutine, public	propagation_mod_init (niter, eta, delta, number_checkpoints, zbr98, gradients)
	This subroutine must be called before any QOCT propagations are done. It simply stores in the module some data that is needed for the propagations, and which should stay invariant during the whole run. There is no need for any propagation_mod_close. More...

subroutine, public	propagate_forward (sys, td, par, tg, qcpsi, prop, write_iter)

subroutine, public	propagate_backward (sys, td, qcpsi, prop)

subroutine, public	fwd_step (sys, td, tg, par, par_chi, qcpsi, prop_chi, prop_psi)

subroutine, public	bwd_step (sys, td, tg, par, par_chi, qcchi, prop_chi, prop_psi)

subroutine, public	bwd_step_2 (sys, td, tg, par, par_chi, qcchi, prop_chi, prop_psi)

subroutine	update_hamiltonian_elec_chi (iter, namespace, space, gr, ks, hm, ext_partners, td, tg, par_chi, ions, st, qtildehalf)

subroutine	update_hamiltonian_elec_psi (iter, namespace, space, gr, ks, hm, ext_partners, td, tg, par, st, ions)

subroutine	calculate_g (space, gr, hm, lasers, psi, chi, dl, dq)

subroutine	update_field (iter, cp, space, gr, hm, ext_partners, ions, qcpsi, qcchi, cpp, dir)
	Calculates the value of the control functions at iteration iter, from the state psi and the Lagrange-multiplier chi. More...

subroutine, public	oct_prop_init (prop, namespace, dirname, mesh, mc)

subroutine, public	oct_prop_end (prop)

subroutine, public	oct_prop_check (prop, namespace, space, psi, mesh, kpoints, iter)

subroutine	oct_prop_dump_states (prop, space, iter, psi, mesh, kpoints, ierr)

subroutine	oct_prop_load_states (prop, namespace, space, psi, mesh, kpoints, iter, ierr)

subroutine	vlaser_operator_quadratic (laser, mesh, space, psi, hpsi)

subroutine	vlaser_operator_linear (laser, der, std, psi, hpsi, ik, gyromagnetic_ratio, a_static)

Variables
integer	niter_
	Module variables. More...

integer	number_checkpoints_

real(real64)	eta_

real(real64)	delta_

logical	zbr98_

logical	gradients_

Function/Subroutine Documentation

◆ propagation_mod_init()

subroutine, public propagation_oct_m::propagation_mod_init	(	integer, intent(in)	niter,
		real(real64), intent(in)	eta,
		real(real64), intent(in)	delta,
		integer, intent(in)	number_checkpoints,
		logical, intent(in)	zbr98,
		logical, intent(in)	gradients
	)

This subroutine must be called before any QOCT propagations are done. It simply stores in the module some data that is needed for the propagations, and which should stay invariant during the whole run. There is no need for any propagation_mod_close.

Definition at line 209 of file propagation.F90.

◆ propagate_forward()

subroutine, public propagation_oct_m::propagate_forward	(	type(electrons_t), intent(inout)	sys,
		type(td_t), intent(inout)	td,
		type(controlfunction_t), intent(in)	par,
		class(target_t), intent(inout)	tg,
		type(opt_control_state_t), intent(inout)	qcpsi,
		type(oct_prop_t), intent(inout), optional	prop,
		logical, intent(in), optional	write_iter
	)

Performs a full propagation of state psi, with the laser field specified in par. If write_iter is present and is

set to .true., writes down through the td_write module.

Definition at line 238 of file propagation.F90.

◆ propagate_backward()

subroutine, public propagation_oct_m::propagate_backward	(	type(electrons_t), intent(inout)	sys,
		type(td_t), intent(inout)	td,
		type(opt_control_state_t), intent(inout)	qcpsi,
		type(oct_prop_t), intent(inout)	prop
	)

Performs a full backward propagation of state psi, with the

external fields specified in Hamiltonian h.

Definition at line 380 of file propagation.F90.

◆ fwd_step()

subroutine, public propagation_oct_m::fwd_step	(	type(electrons_t), intent(inout)	sys,
		type(td_t), intent(inout)	td,
		class(target_t), intent(inout)	tg,
		type(controlfunction_t), intent(inout)	par,
		type(controlfunction_t), intent(in)	par_chi,
		type(opt_control_state_t), intent(inout)	qcpsi,
		type(oct_prop_t), intent(inout)	prop_chi,
		type(oct_prop_t), intent(inout)	prop_psi
	)

Performs a forward propagation on the state psi and on the Lagrange-multiplier state chi. It also updates the control function par, according to the following scheme:

|chi> --> U[par_chi](T, 0)|chi> par = par[|psi>, |chi>] |psi> --> U[par](T, 0)|psi>

Note that the control functions "par" are updated on the fly, so that the propagation of psi is performed with the

"new" control functions.

Definition at line 446 of file propagation.F90.

◆ bwd_step()

subroutine, public propagation_oct_m::bwd_step	(	type(electrons_t), intent(inout)	sys,
		type(td_t), intent(inout)	td,
		class(target_t), intent(inout)	tg,
		type(controlfunction_t), intent(in)	par,
		type(controlfunction_t), intent(inout)	par_chi,
		type(opt_control_state_t), intent(inout)	qcchi,
		type(oct_prop_t), intent(inout)	prop_chi,
		type(oct_prop_t), intent(inout)	prop_psi
	)

Performs a backward propagation on the state psi and on the Lagrange-multiplier state chi, according to the following scheme:

|psi> --> U[par](0, T)|psi> par_chi = par_chi[|psi>, |chi>]

|chi> --> U[par_chi](0, T)|chi>

Definition at line 574 of file propagation.F90.

◆ bwd_step_2()

subroutine, public propagation_oct_m::bwd_step_2	(	type(electrons_t), intent(inout)	sys,
		type(td_t), intent(inout)	td,
		class(target_t), intent(inout)	tg,
		type(controlfunction_t), intent(in)	par,
		type(controlfunction_t), intent(inout)	par_chi,
		type(opt_control_state_t), intent(inout)	qcchi,
		type(oct_prop_t), intent(inout)	prop_chi,
		type(oct_prop_t), intent(inout)	prop_psi
	)

Performs a backward propagation on the state psi and on the Lagrange-multiplier state chi, according to the following scheme:

|psi> --> U[par](0, T)|psi> |chi> --> U[par](0, T)|chi>

It also calculates during the propagation, a new "output" field:

par_chi = par_chi[|psi>, |chi>]

Definition at line 676 of file propagation.F90.

◆ update_hamiltonian_elec_chi()

subroutine propagation_oct_m::update_hamiltonian_elec_chi	(	integer, intent(in)	iter,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(inout)	gr,
		type(v_ks_t), intent(inout)	ks,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(partner_list_t), intent(in)	ext_partners,
		type(td_t), intent(inout)	td,
		class(target_t), intent(inout)	tg,
		type(controlfunction_t), intent(in)	par_chi,
		type(ions_t), intent(in)	ions,
		type(states_elec_t), intent(inout)	st,
		real(real64), dimension(:, :), intent(in), optional, contiguous	qtildehalf
	)

private

Definition at line 889 of file propagation.F90.

◆ update_hamiltonian_elec_psi()

subroutine propagation_oct_m::update_hamiltonian_elec_psi	(	integer, intent(in)	iter,
		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(hamiltonian_elec_t), intent(inout)	hm,
		type(partner_list_t), intent(in)	ext_partners,
		type(td_t), intent(inout)	td,
		class(target_t), intent(inout)	tg,
		type(controlfunction_t), intent(in)	par,
		type(states_elec_t), intent(inout)	st,
		type(ions_t), intent(in)	ions
	)

private

Definition at line 984 of file propagation.F90.

◆ calculate_g()

subroutine propagation_oct_m::calculate_g	(	class(space_t), intent(in)	space,
		type(grid_t), intent(inout)	gr,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(lasers_t), intent(in)	lasers,
		type(states_elec_t), intent(inout)	psi,
		type(states_elec_t), intent(inout)	chi,
		complex(real64), dimension(:), intent(inout), contiguous	dl,
		complex(real64), dimension(:), intent(inout), contiguous	dq
	)

private

Definition at line 1033 of file propagation.F90.

◆ update_field()

subroutine propagation_oct_m::update_field	(	integer, intent(in)	iter,
		type(controlfunction_t), intent(inout)	cp,
		class(space_t), intent(in)	space,
		type(grid_t), intent(inout)	gr,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(partner_list_t), intent(in)	ext_partners,
		type(ions_t), intent(in)	ions,
		type(opt_control_state_t), intent(inout)	qcpsi,
		type(opt_control_state_t), intent(inout)	qcchi,
		type(controlfunction_t), intent(in)	cpp,
		character(len=1), intent(in)	dir
	)

private

Calculates the value of the control functions at iteration iter, from the state psi and the Lagrange-multiplier chi.

If dir = 'f', the field must be updated for a forward propagation. In that case, the propagation step that is going to be done moves from (iter-1)*|dt| to iter*|dt|.

If dir = 'b', the field must be updated for a backward propagation. In taht case, the propagation step that is going to be done moves from iter*|dt| to (iter-1)*|dt|.

cp = (1-eta)*cpp - (eta/alpha) * <chi|V|Psi>

Definition at line 1118 of file propagation.F90.

◆ oct_prop_init()

subroutine, public propagation_oct_m::oct_prop_init	(	type(oct_prop_t), intent(inout)	prop,
		type(namespace_t), intent(in)	namespace,
		character(len=*), intent(in)	dirname,
		class(mesh_t), intent(in)	mesh,
		type(multicomm_t), intent(in)	mc
	)

Parameters

[in,out]	prop	The propagator
[in]	namespace	namespace of the system
[in]	dirname	folder name for the restart data
[in]	mesh	the mesh to use
[in]	mc	the object holding mpi communicators and groups

Definition at line 1210 of file propagation.F90.

◆ oct_prop_end()

subroutine, public propagation_oct_m::oct_prop_end ( type(oct_prop_t), intent(inout) prop )

Definition at line 1243 of file propagation.F90.

◆ oct_prop_check()

subroutine, public propagation_oct_m::oct_prop_check	(	type(oct_prop_t), intent(inout)	prop,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(states_elec_t), intent(inout)	psi,
		class(mesh_t), intent(in)	mesh,
		type(kpoints_t), intent(in)	kpoints,
		integer, intent(in)	iter
	)

Definition at line 1260 of file propagation.F90.

◆ oct_prop_dump_states()

subroutine propagation_oct_m::oct_prop_dump_states	(	type(oct_prop_t), intent(inout)	prop,
		class(space_t), intent(in)	space,
		integer, intent(in)	iter,
		type(states_elec_t), intent(in)	psi,
		class(mesh_t), intent(in)	mesh,
		type(kpoints_t), intent(in)	kpoints,
		integer, intent(out)	ierr
	)

private

Definition at line 1313 of file propagation.F90.

◆ oct_prop_load_states()

subroutine propagation_oct_m::oct_prop_load_states	(	type(oct_prop_t), intent(inout)	prop,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(states_elec_t), intent(inout)	psi,
		class(mesh_t), intent(in)	mesh,
		type(kpoints_t), intent(in)	kpoints,
		integer, intent(in)	iter,
		integer, intent(out)	ierr
	)

private

Definition at line 1362 of file propagation.F90.

◆ vlaser_operator_quadratic()

subroutine propagation_oct_m::vlaser_operator_quadratic	(	type(laser_t), intent(in)	laser,
		class(mesh_t), intent(in)	mesh,
		class(space_t), intent(in)	space,
		complex(real64), dimension(:,:), intent(inout), contiguous	psi,
		complex(real64), dimension(:,:), intent(inout), contiguous	hpsi
	)

private

Parameters

[in,out]	psi	psi(dermeshnp_part, hddim)
[in,out]	hpsi	hpsi(dermeshnp_part, hddim)

Definition at line 1413 of file propagation.F90.

◆ vlaser_operator_linear()

subroutine propagation_oct_m::vlaser_operator_linear	(	type(laser_t), intent(in)	laser,
		type(derivatives_t), intent(in)	der,
		type(states_elec_dim_t), intent(in)	std,
		complex(real64), dimension(:,:), intent(inout), contiguous	psi,
		complex(real64), dimension(:,:), intent(inout), contiguous	hpsi,
		integer, intent(in)	ik,
		real(real64), intent(in)	gyromagnetic_ratio,
		real(real64), dimension(:,:), intent(in), optional, contiguous	a_static
	)

private

Definition at line 1473 of file propagation.F90.

Variable Documentation

◆ niter_

integer propagation_oct_m::niter_

private

Module variables.

Definition at line 195 of file propagation.F90.

◆ number_checkpoints_

integer propagation_oct_m::number_checkpoints_

private

Definition at line 196 of file propagation.F90.

◆ eta_

real(real64) propagation_oct_m::eta_

private

Definition at line 197 of file propagation.F90.

◆ delta_

real(real64) propagation_oct_m::delta_

private

Definition at line 198 of file propagation.F90.

◆ zbr98_

logical propagation_oct_m::zbr98_

private

Definition at line 199 of file propagation.F90.

◆ gradients_

logical propagation_oct_m::gradients_

private

Definition at line 200 of file propagation.F90.

Data Types

Functions/Subroutines

Variables

Function/Subroutine Documentation

◆ propagation_mod_init()

◆ propagate_forward()

set to .true., writes down through the td_write module.

◆ propagate_backward()

external fields specified in Hamiltonian h.

◆ fwd_step()

"new" control functions.

◆ bwd_step()

|chi> --> U[par_chi](0, T)|chi>

◆ bwd_step_2()

par_chi = par_chi[|psi>, |chi>]

◆ update_hamiltonian_elec_chi()

◆ update_hamiltonian_elec_psi()

◆ calculate_g()

◆ update_field()

◆ oct_prop_init()

◆ oct_prop_end()

◆ oct_prop_check()

◆ oct_prop_dump_states()

◆ oct_prop_load_states()

◆ vlaser_operator_quadratic()

◆ vlaser_operator_linear()

Variable Documentation

◆ niter_

◆ number_checkpoints_

◆ eta_

◆ delta_

◆ zbr98_

◆ gradients_