Optimal-control targets: abstract base class and public interface. More...

Detailed Description

Optimal-control targets: abstract base class and public interface.

target_t is the abstract base class for all optimal-control targets. Each concrete target (ground state, density, HHG, ...) lives in its own module as a type extending target_t and implementing the deferred bindings below; instances are created through target_factory_oct_m. The shared components (st, dt, move_ions, curr_functional, type) are common to every target; everything specific to one kind belongs in the corresponding derived type.

Historically the dispatch went through a large select case (tgtype) block that forced this module to use every concrete target module. The behaviour now lives in the derived classes and the public routines below are thin wrappers that dispatch dynamically, so this module no longer depends on the individual target_* implementation modules and they can compile independently.

Data Types
interface	target_chi_i
	Apply the target operator to build the chi boundary condition. More...

interface	target_init_i
	Read the target definition from the input file. More...

interface	target_j1_i
	Evaluate the target functional J1. More...

interface	target_output_i
	Write target-specific output. More...

type	target_t
	Abstract optimal-control target. More...

Functions/Subroutines
subroutine, public	target_init_propagation (tg)
	This routine performs all the things that must be initialized prior to a forward evolution, regarding the target. More...

subroutine, public	target_get_state (tg, st)
	This just copies the states_elec_t variable present in target, into st. More...

subroutine, public	target_end (tg, oct)

subroutine, public	target_output (tg, namespace, space, gr, dir, ions, hm, outp)

subroutine, public	target_tdcalc (tg, namespace, space, hm, gr, ions, ext_partners, psi, time, max_time)
	Calculates, at a given point in time marked by the integer index, the integrand of the target functional: \( <Psi(t)\|\hat{O}(t)\|Psi(t)> \). More...

subroutine, public	target_inh (psi, gr, kpoints, tg, time, inh, iter)
	Calculates the inhomogeneous term that appears in the equation for chi, and places it into inh. More...

real(real64) function, public	target_j1 (tg, namespace, gr, kpoints, qcpsi, ions)
	Calculates the J1 functional, i.e.: \( <Psi(T)\|\hat{O}\|Psi(T)> \) in the time-independent case, or else \( \int_0^T dt <Psi(t)\|\hat{O}(t)\|Psi(t)> \) in the time-dependent case. More...

subroutine, public	target_chi (tg, namespace, gr, kpoints, qcpsi_in, qcchi_out, ions)
	Calculate \( \|chi(T)> = \hat{O}(T) \|psi(T)> \). More...

subroutine	target_cleanup_default (tg, oct)
	Default `cleanup`: nothing to release. More...

subroutine	target_tdcalc_default (tg, namespace, space, hm, gr, ions, ext_partners, psi, time, max_time)
	Default `tdcalc`: static targets accumulate nothing in time. More...

subroutine	target_inh_default (tg, psi, gr, kpoints, time, inh, iter)
	Default `inh`: only time-dependent targets define an inhomogeneous term, so reaching here is an internal error. More...

subroutine	target_init_propagation_default (tg)
	Default `init_propagation`: nothing to reset. More...

integer pure function, public	target_mode (tg)

integer pure function, public	target_type (tg)

integer pure function, public	target_curr_functional (tg)

logical pure function, public	target_move_ions (tg)

Variables
integer, parameter, public	oct_tg_groundstate = 1

integer, parameter, public	oct_tg_excited = 2

integer, parameter, public	oct_tg_gstransformation = 3

integer, parameter, public	oct_tg_userdefined = 4

integer, parameter, public	oct_tg_jdensity = 5

integer, parameter, public	oct_tg_local = 6

integer, parameter, public	oct_tg_td_local = 7

integer, parameter, public	oct_tg_exclude_state = 8

integer, parameter, public	oct_tg_hhg = 9

integer, parameter, public	oct_tg_velocity = 10

integer, parameter, public	oct_tg_hhgnew = 12

integer, parameter, public	oct_tg_classical = 13

integer, parameter, public	oct_tg_spin = 14

integer, parameter, public	oct_targetmode_static = 0

integer, parameter, public	oct_targetmode_td = 1

integer, parameter, public	oct_no_curr = 0

integer, parameter, public	oct_curr_square = 1

integer, parameter, public	oct_max_curr_ring = 2

integer, parameter, public	oct_curr_square_td = 3

Function/Subroutine Documentation

◆ target_init_propagation()

subroutine, public target_oct_m::target_init_propagation ( class(target_t), intent(inout) tg )

This routine performs all the things that must be initialized prior to a forward evolution, regarding the target.

Definition at line 276 of file target.F90.

◆ target_get_state()

subroutine, public target_oct_m::target_get_state	(	class(target_t), intent(in)	tg,
		type(states_elec_t), intent(inout)	st
	)

This just copies the states_elec_t variable present in target, into st.

Definition at line 288 of file target.F90.

◆ target_end()

subroutine, public target_oct_m::target_end	(	class(target_t), intent(inout)	tg,
		type(oct_t), intent(in)	oct
	)

Definition at line 301 of file target.F90.

◆ target_output()

subroutine, public target_oct_m::target_output	(	class(target_t), intent(inout)	tg,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		character(len=*), intent(in)	dir,
		type(ions_t), intent(in)	ions,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(output_t), intent(in)	outp
	)

Definition at line 316 of file target.F90.

◆ target_tdcalc()

subroutine, public target_oct_m::target_tdcalc	(	class(target_t), intent(inout)	tg,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(grid_t), intent(in)	gr,
		type(ions_t), intent(inout)	ions,
		type(partner_list_t), intent(in)	ext_partners,
		type(states_elec_t), intent(inout)	psi,
		integer, intent(in)	time,
		integer, intent(in)	max_time
	)

Calculates, at a given point in time marked by the integer index, the integrand of the target functional: \( <Psi(t)|\hat{O}(t)|Psi(t)> \).

Definition at line 339 of file target.F90.

◆ target_inh()

subroutine, public target_oct_m::target_inh	(	type(states_elec_t), intent(inout)	psi,
		type(grid_t), intent(in)	gr,
		type(kpoints_t), intent(in)	kpoints,
		class(target_t), intent(inout)	tg,
		real(real64), intent(in)	time,
		type(states_elec_t), intent(inout)	inh,
		integer, intent(in)	iter
	)

Calculates the inhomogeneous term that appears in the equation for chi, and places it into inh.

Definition at line 365 of file target.F90.

◆ target_j1()

real(real64) function, public target_oct_m::target_j1	(	class(target_t), intent(inout)	tg,
		type(namespace_t), intent(in)	namespace,
		type(grid_t), intent(in)	gr,
		type(kpoints_t), intent(in)	kpoints,
		type(opt_control_state_t), intent(inout)	qcpsi,
		type(ions_t), intent(in), optional	ions
	)

Calculates the J1 functional, i.e.: \( <Psi(T)|\hat{O}|Psi(T)> \) in the time-independent case, or else \( \int_0^T dt <Psi(t)|\hat{O}(t)|Psi(t)> \) in the time-dependent case.

Definition at line 388 of file target.F90.

◆ target_chi()

subroutine, public target_oct_m::target_chi	(	class(target_t), intent(inout)	tg,
		type(namespace_t), intent(in)	namespace,
		type(grid_t), intent(in)	gr,
		type(kpoints_t), intent(in)	kpoints,
		type(opt_control_state_t), intent(inout), target	qcpsi_in,
		type(opt_control_state_t), intent(inout), target	qcchi_out,
		type(ions_t), intent(in)	ions
	)

Calculate \( |chi(T)> = \hat{O}(T) |psi(T)> \).

Definition at line 407 of file target.F90.

◆ target_cleanup_default()

subroutine target_oct_m::target_cleanup_default	(	class(target_t), intent(inout)	tg,
		type(oct_t), intent(in)	oct
	)

private

Default cleanup: nothing to release.

Definition at line 437 of file target.F90.

◆ target_tdcalc_default()

subroutine target_oct_m::target_tdcalc_default	(	class(target_t), intent(inout)	tg,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(grid_t), intent(in)	gr,
		type(ions_t), intent(inout)	ions,
		type(partner_list_t), intent(in)	ext_partners,
		type(states_elec_t), intent(inout)	psi,
		integer, intent(in)	time,
		integer, intent(in)	max_time
	)

private

Default tdcalc: static targets accumulate nothing in time.

Definition at line 449 of file target.F90.

◆ target_inh_default()

subroutine target_oct_m::target_inh_default	(	class(target_t), intent(inout)	tg,
		type(states_elec_t), intent(inout)	psi,
		type(grid_t), intent(in)	gr,
		type(kpoints_t), intent(in)	kpoints,
		real(real64), intent(in)	time,
		type(states_elec_t), intent(inout)	inh,
		integer, intent(in)	iter
	)

private

Default inh: only time-dependent targets define an inhomogeneous term, so reaching here is an internal error.

Definition at line 469 of file target.F90.

◆ target_init_propagation_default()

subroutine target_oct_m::target_init_propagation_default ( class(target_t), intent(inout) tg )

private

Default init_propagation: nothing to reset.

Definition at line 486 of file target.F90.

◆ target_mode()

integer pure function, public target_oct_m::target_mode ( class(target_t), intent(in) tg )

Definition at line 496 of file target.F90.

◆ target_type()

integer pure function, public target_oct_m::target_type ( class(target_t), intent(in) tg )

Definition at line 518 of file target.F90.

◆ target_curr_functional()

integer pure function, public target_oct_m::target_curr_functional ( class(target_t), intent(in) tg )

Definition at line 526 of file target.F90.

◆ target_move_ions()

logical pure function, public target_oct_m::target_move_ions ( class(target_t), intent(in) tg )

Definition at line 534 of file target.F90.

Variable Documentation

◆ oct_tg_groundstate

integer, parameter, public target_oct_m::oct_tg_groundstate = 1

Definition at line 246 of file target.F90.

◆ oct_tg_excited

integer, parameter, public target_oct_m::oct_tg_excited = 2

Definition at line 246 of file target.F90.

◆ oct_tg_gstransformation

integer, parameter, public target_oct_m::oct_tg_gstransformation = 3

Definition at line 246 of file target.F90.

◆ oct_tg_userdefined

integer, parameter, public target_oct_m::oct_tg_userdefined = 4

Definition at line 246 of file target.F90.

◆ oct_tg_jdensity

integer, parameter, public target_oct_m::oct_tg_jdensity = 5

Definition at line 246 of file target.F90.

◆ oct_tg_local

integer, parameter, public target_oct_m::oct_tg_local = 6

Definition at line 246 of file target.F90.

◆ oct_tg_td_local

integer, parameter, public target_oct_m::oct_tg_td_local = 7

Definition at line 246 of file target.F90.

◆ oct_tg_exclude_state

integer, parameter, public target_oct_m::oct_tg_exclude_state = 8

Definition at line 246 of file target.F90.

◆ oct_tg_hhg

integer, parameter, public target_oct_m::oct_tg_hhg = 9

Definition at line 246 of file target.F90.

◆ oct_tg_velocity

integer, parameter, public target_oct_m::oct_tg_velocity = 10

Definition at line 246 of file target.F90.

◆ oct_tg_hhgnew

integer, parameter, public target_oct_m::oct_tg_hhgnew = 12

Definition at line 246 of file target.F90.

◆ oct_tg_classical

integer, parameter, public target_oct_m::oct_tg_classical = 13

Definition at line 246 of file target.F90.

◆ oct_tg_spin

integer, parameter, public target_oct_m::oct_tg_spin = 14

Definition at line 246 of file target.F90.

◆ oct_targetmode_static

integer, parameter, public target_oct_m::oct_targetmode_static = 0

Definition at line 261 of file target.F90.

◆ oct_targetmode_td

integer, parameter, public target_oct_m::oct_targetmode_td = 1

Definition at line 261 of file target.F90.

◆ oct_no_curr

integer, parameter, public target_oct_m::oct_no_curr = 0

Definition at line 265 of file target.F90.

◆ oct_curr_square

integer, parameter, public target_oct_m::oct_curr_square = 1

Definition at line 265 of file target.F90.

◆ oct_max_curr_ring

integer, parameter, public target_oct_m::oct_max_curr_ring = 2

Definition at line 265 of file target.F90.

◆ oct_curr_square_td

integer, parameter, public target_oct_m::oct_curr_square_td = 3

Definition at line 265 of file target.F90.

Detailed Description

Data Types

Functions/Subroutines

Variables

Function/Subroutine Documentation

◆ target_init_propagation()

◆ target_get_state()

◆ target_end()

◆ target_output()

◆ target_tdcalc()

◆ target_inh()

◆ target_j1()

◆ target_chi()

◆ target_cleanup_default()

◆ target_tdcalc_default()

◆ target_inh_default()

◆ target_init_propagation_default()

◆ target_mode()

◆ target_type()

◆ target_curr_functional()

◆ target_move_ions()

Variable Documentation

◆ oct_tg_groundstate

◆ oct_tg_excited

◆ oct_tg_gstransformation

◆ oct_tg_userdefined

◆ oct_tg_jdensity

◆ oct_tg_local

◆ oct_tg_td_local

◆ oct_tg_exclude_state

◆ oct_tg_hhg

◆ oct_tg_velocity

◆ oct_tg_hhgnew

◆ oct_tg_classical

◆ oct_tg_spin

◆ oct_targetmode_static

◆ oct_targetmode_td

◆ oct_no_curr

◆ oct_curr_square

◆ oct_max_curr_ring

◆ oct_curr_square_td