electrons_oct_m Module Reference

Data Types
interface	electrons_t
	Class describing the electron system. More...

Functions/Subroutines
class(electrons_t) function, pointer	electrons_constructor (namespace, calc_mode_id)
	@ brief Instantiate an instance of an electrons system More...
subroutine	electrons_init_interaction (this, interaction)
subroutine	electrons_init_parallelization (this, grp)
subroutine	electrons_new_algorithm (this, factory)
subroutine	electrons_initialize (this)
subroutine	electrons_algorithm_start (this)
logical function	electrons_do_algorithmic_operation (this, operation, updated_quantities)
logical function	electrons_is_tolerance_reached (this, tol)
subroutine	electrons_update_quantity (this, label)
subroutine	electrons_init_interaction_as_partner (partner, interaction)
subroutine	electrons_copy_quantities_to_interaction (partner, interaction)
subroutine	electrons_output_start (this)
subroutine	electrons_output_write (this)
subroutine	electrons_output_finish (this)
logical function	electrons_process_is_slave (this)
subroutine	electrons_exec_end_of_timestep_tasks (this, prop)
subroutine	electrons_restart_write_data (this)
logical function	electrons_restart_read_data (this)
subroutine	electrons_update_kinetic_energy (this)
subroutine	get_fields_from_interaction (this, time)
subroutine	electrons_ground_state_run_system (sys, from_scratch)
	Run a ground state calculation for a system of electrons. More...
subroutine	electrons_finalize (sys)

Function/Subroutine Documentation

electrons_constructor()

class(electrons_t) function, pointer electrons_oct_m::electrons_constructor ( type(namespace_t), intent(in)  namespace, integer, intent(in), optional  calc_mode_id  )

private

@ brief Instantiate an instance of an electrons system

Note, to use this as a standalone object, several initialization routines present in run.F90/run may need to be called first.

Definition at line 290 of file electrons.F90.

electrons_init_interaction()

subroutine electrons_oct_m::electrons_init_interaction ( class(electrons_t), intent(inout), target  this, class(interaction_t), intent(inout)  interaction  )

private

Definition at line 385 of file electrons.F90.

electrons_init_parallelization()

subroutine electrons_oct_m::electrons_init_parallelization ( class(electrons_t), intent(inout)  this, type(mpi_grp_t), intent(in)  grp  )

private

Definition at line 449 of file electrons.F90.

electrons_new_algorithm()

subroutine electrons_oct_m::electrons_new_algorithm ( class(electrons_t), intent(inout)  this, class(algorithm_factory_t), intent(in)  factory  )

private

Definition at line 642 of file electrons.F90.

electrons_initialize()

subroutine electrons_oct_m::electrons_initialize ( class(electrons_t), intent(inout)  this )

private

Definition at line 675 of file electrons.F90.

electrons_algorithm_start()

subroutine electrons_oct_m::electrons_algorithm_start ( class(electrons_t), intent(inout)  this )

private

Definition at line 700 of file electrons.F90.

electrons_do_algorithmic_operation()

logical function electrons_oct_m::electrons_do_algorithmic_operation ( class(electrons_t), intent(inout)  this, class(algorithmic_operation_t), intent(in)  operation, character(len=:), dimension(:), intent(out), allocatable  updated_quantities  )

private

Definition at line 720 of file electrons.F90.

electrons_is_tolerance_reached()

logical function electrons_oct_m::electrons_is_tolerance_reached ( class(electrons_t), intent(in)  this, real(real64), intent(in)  tol  )

private

Definition at line 920 of file electrons.F90.

electrons_update_quantity()

subroutine electrons_oct_m::electrons_update_quantity ( class(electrons_t), intent(inout)  this, character(len=*), intent(in)  label  )

private

Definition at line 932 of file electrons.F90.

electrons_init_interaction_as_partner()

subroutine electrons_oct_m::electrons_init_interaction_as_partner ( class(electrons_t), intent(in)  partner, class(interaction_surrogate_t), intent(inout)  interaction  )

private

Definition at line 963 of file electrons.F90.

electrons_copy_quantities_to_interaction()

subroutine electrons_oct_m::electrons_copy_quantities_to_interaction ( class(electrons_t), intent(inout)  partner, class(interaction_surrogate_t), intent(inout)  interaction  )

private

Definition at line 981 of file electrons.F90.

electrons_output_start()

subroutine electrons_oct_m::electrons_output_start ( class(electrons_t), intent(inout)  this )

private

Definition at line 1003 of file electrons.F90.

electrons_output_write()

subroutine electrons_oct_m::electrons_output_write ( class(electrons_t), intent(inout)  this )

private

Definition at line 1012 of file electrons.F90.

electrons_output_finish()

subroutine electrons_oct_m::electrons_output_finish ( class(electrons_t), intent(inout)  this )

private

Definition at line 1039 of file electrons.F90.

electrons_process_is_slave()

logical function electrons_oct_m::electrons_process_is_slave ( class(electrons_t), intent(in)  this )

private

Definition at line 1048 of file electrons.F90.

electrons_exec_end_of_timestep_tasks()

subroutine electrons_oct_m::electrons_exec_end_of_timestep_tasks ( class(electrons_t), intent(inout)  this, class(propagator_t), intent(in)  prop  )

private

Definition at line 1059 of file electrons.F90.

electrons_restart_write_data()

subroutine electrons_oct_m::electrons_restart_write_data ( class(electrons_t), intent(inout)  this )

private

Definition at line 1161 of file electrons.F90.

electrons_restart_read_data()

logical function electrons_oct_m::electrons_restart_read_data ( class(electrons_t), intent(inout)  this )

private

Definition at line 1190 of file electrons.F90.

electrons_update_kinetic_energy()

subroutine electrons_oct_m::electrons_update_kinetic_energy ( class(electrons_t), intent(inout)  this )

private

Definition at line 1227 of file electrons.F90.

get_fields_from_interaction()

subroutine electrons_oct_m::get_fields_from_interaction ( class(electrons_t), intent(inout)  this, real(real64), intent(in)  time  )

private

Definition at line 1243 of file electrons.F90.

electrons_ground_state_run_system()

subroutine electrons_oct_m::electrons_ground_state_run_system ( class(electrons_t), intent(inout)  sys, logical, intent(inout)  from_scratch  )

private

Run a ground state calculation for a system of electrons.

Definition at line 1285 of file electrons.F90.

electrons_finalize()

subroutine electrons_oct_m::electrons_finalize ( type(electrons_t), intent(inout)  sys )

private

Definition at line 1299 of file electrons.F90.