propagator_oct_m::propagator_t Type Reference

Abstract class implementing propagators. More...

Detailed Description

Abstract class implementing propagators.

Propagators are implemented as a state machine. This abstract class defines the steps which are independent of the actual propatation algorithm, and also independent of the system, to which is is applied.

Definition at line 138 of file propagator.F90.

Inheritance diagram for propagator_oct_m::propagator_t:

Public Attributes
class(system_t), pointer, public	system
	The system using this propagator. More...
real(real64), public	dt
	Physical duration of one time step. More...
real(real64), public	final_time = M_ZERO
	The final time of the simulation. More...
logical, public	inside_scf = .false.
	Indicate whether the system is executing an SCF loop. More...
logical, public	predictor_corrector = .false.
integer, public	scf_count
	Counter for self-consistency iterations. More...
integer, public	max_scf_count
	Maximum number of iterations for self-consistent propagators. More...
integer, public	accumulated_loop_ticks
real(real64), public	scf_tol
	Tolerance for self-consistent propagators. More...
Public Attributes inherited from algorithm_oct_m::algorithm_t
type(algorithm_iterator_t), public	iter
	Iterator for algorithmic operations. More...
type(algorithmic_operation_t), public	start_operation
	algorithm specific initialization operation; More...
type(algorithmic_operation_t), public	final_operation
	algorithm specific finalization operation More...
integer, public	algo_steps
	Number of 'algorithmic steps' per algorithmic iteration. More...
type(iteration_counter_t), public	iteration
	Keep track at which iteration this algorithm is. More...
real(real64), public	elapsed_time = M_ZERO
	Elapsed wall clock time for printing info. More...
Public Attributes inherited from linked_list_oct_m::linked_list_t
integer, public	size = 0

Private Member Functions
procedure	do_operation => propagator_do_operation
	Try to perform one operation of the algorithm. Return .true. if sucessful. More...
procedure	finished => propagator_finished
	indicate whether a propagation has reached the final time More...
procedure	init_iteration_counters => propagator_init_iteration_counters
	Initialize the propagator and system clocks. More...
procedure	save_scf_start => propagator_save_scf_start
	Save the current iteration state (START_SCF_LOOP) and move to next step. More...
procedure	rewind_scf_loop => propagator_rewind_scf_loop
	Reset the iteration state to the beginning of the loop (START_SCF_LOOP) and move to next step. More...

Private Attributes
type(algorithm_iterator_t)	scf_start
	If the algorithm contains a self-consistency loop, we need to save the start of that loop to be able to jump back to it. More...

Member Function/Subroutine Documentation

do_operation()

procedure propagator_oct_m::propagator_t::do_operation

private

Try to perform one operation of the algorithm. Return .true. if sucessful.

Definition at line 158 of file propagator.F90.

finished()

procedure propagator_oct_m::propagator_t::finished

private

indicate whether a propagation has reached the final time

Definition at line 159 of file propagator.F90.

init_iteration_counters()

procedure propagator_oct_m::propagator_t::init_iteration_counters

private

Initialize the propagator and system clocks.

Note that we initialize the system clock here because it requires knowledge of the time-step.

Definition at line 160 of file propagator.F90.

save_scf_start()

procedure propagator_oct_m::propagator_t::save_scf_start

private

Save the current iteration state (START_SCF_LOOP) and move to next step.

Definition at line 161 of file propagator.F90.

rewind_scf_loop()

procedure propagator_oct_m::propagator_t::rewind_scf_loop

private

Reset the iteration state to the beginning of the loop (START_SCF_LOOP) and move to next step.

Definition at line 162 of file propagator.F90.

Member Data Documentation

system

class(system_t), pointer, public propagator_oct_m::propagator_t::system

The system using this propagator.

Definition at line 140 of file propagator.F90.

scf_start

type(algorithm_iterator_t) propagator_oct_m::propagator_t::scf_start

private

If the algorithm contains a self-consistency loop, we need to save the start of that loop to be able to jump back to it.

Definition at line 142 of file propagator.F90.

dt

real(real64), public propagator_oct_m::propagator_t::dt

Physical duration of one time step.

Definition at line 146 of file propagator.F90.

final_time

real(real64), public propagator_oct_m::propagator_t::final_time = M_ZERO

The final time of the simulation.

Definition at line 147 of file propagator.F90.

inside_scf

logical, public propagator_oct_m::propagator_t::inside_scf = .false.

Indicate whether the system is executing an SCF loop.

Definition at line 150 of file propagator.F90.

predictor_corrector

logical, public propagator_oct_m::propagator_t::predictor_corrector = .false.

Definition at line 151 of file propagator.F90.

scf_count

integer, public propagator_oct_m::propagator_t::scf_count

Counter for self-consistency iterations.

Definition at line 152 of file propagator.F90.

max_scf_count

integer, public propagator_oct_m::propagator_t::max_scf_count

Maximum number of iterations for self-consistent propagators.

Definition at line 153 of file propagator.F90.

accumulated_loop_ticks

integer, public propagator_oct_m::propagator_t::accumulated_loop_ticks

Definition at line 154 of file propagator.F90.

scf_tol

real(real64), public propagator_oct_m::propagator_t::scf_tol

Tolerance for self-consistent propagators.

Definition at line 155 of file propagator.F90.

---

The documentation for this type was generated from the following file:

• multisystem/propagators/propagator.F90