Output Class Reference

Output management for quantum control simulations and optimization. More...

#include <output.hpp>

Public Member Functions
	Output ()
	Output (const Config &config, MPI_Comm comm_petsc, MPI_Comm comm_init, bool quietmode=false)
	Constructor with configuration and MPI setup.
	~Output ()
void	writeOptimFile (int optim_iter, double objective, double gnorm, double stepsize, double Favg, double cost, double tikh_regul, double penalty_leakage, double penalty_dpdm, double penalty_energy, double penalty_variation, double penalty_weightedcost)
	Writes optimization progress to history file.
void	writeControls (Vec params, MasterEq *mastereq, int ntime, double dt)
	Writes current control pulses per oscillator and control parameters.
void	writeGradient (Vec grad)
	Writes gradient vector for debugging adjoint calculations.
void	openTrajectoryDataFiles (std::string prefix, int initid)
	Opens data files for time evolution output for one oscillator.
void	writeTrajectoryDataFiles (int timestep, double time, const Vec state, MasterEq *mastereq)
	Writes time evolution data to files.
void	closeTrajectoryDataFiles ()
	Closes open time evolution data files.

Public Attributes
std::string	output_dir
	Directory path for output data files.
int	output_optimization_stride
	Write output files every N optimization iterations.

Protected Attributes
int	mpirank_world
	Rank of processor in MPI_COMM_WORLD.
int	mpirank_petsc
	Rank of processor for PETSc parallelization.
int	mpisize_petsc
	Size of communicator for PETSc parallelization.
int	mpirank_init
	Rank of processor for initial condition parallelization.
bool	quietmode
	Flag for reduced screen output.
FILE *	optimfile
	Output file for logging optimization progress.
int	output_timestep_stride
	Time domain output frequency (write every N time steps)
std::vector< OutputType >	output_observables
	List of output types applied to all oscillators.
size_t	noscillators
	Number of oscillators in the system.
bool	writeFullState
	Flag to determine if evolution of full state vector should be written to file.
bool	writeExpectedEnergy
	Flag to determine if evolution of expected energy per oscillator should be written to files.
bool	writeExpectedEnergy_comp
	Flag to determine if evolution of expected energy of the full composite system should be written to file.
bool	writePopulation
	Flag to determine if the evolution of the energy level occupations per oscillator should be written to files.
bool	writePopulation_comp
	Flag to determine if the evolution of the energy level occupations of the full composite system should be written to file.
FILE *	ufile
	File for writing real part of fullstate evolution.
FILE *	vfile
	File for writing imaginary part of fullstate evolution.
std::vector< FILE * >	expectedfile
	Files for expected energy evolution per oscillator.
std::vector< FILE * >	populationfile
	Files for population evolution per oscillator.
FILE *	expectedfile_comp
	File for expected energy evolution of the full composite system.
FILE *	populationfile_comp
	File for population evolution of the full composite system.

Detailed Description

Output management for quantum control simulations and optimization.

This class handles all file output operations for Quandary, including optimization progress logging, control pulse output, state evolution data, and population dynamics. It manages MPI-aware output to avoid duplicate writes in parallel runs.

Constructor & Destructor Documentation

Output() [1/2]

Output::Output

(

)

Output() [2/2]

Output::Output	(	const Config &	config,
		MPI_Comm	comm_petsc,
		MPI_Comm	comm_init,
		bool	quietmode = false
	)

Constructor with configuration and MPI setup.

Parameters

config	Configuration parameters from input file
comm_petsc	MPI communicator for PETSc parallelization
comm_init	MPI communicator for initial condition parallelization
quietmode	Flag for reduced output (default: false)

~Output()

Output::~Output

(

)

Member Function Documentation

closeTrajectoryDataFiles()

void Output::closeTrajectoryDataFiles

(

)

Closes open time evolution data files.

Properly closes and flushes all output files after time-stepping completion.

openTrajectoryDataFiles()

void Output::openTrajectoryDataFiles	(	std::string	prefix,
		int	initid
	)

Opens data files for time evolution output for one oscillator.

Prepares files for writing full state, expected energy, and population evolution data. Called before timestepping starts.

Parameters

prefix	Filename prefix for output files
initid	Initial condition identifier

writeControls()

void Output::writeControls	(	Vec	params,
		MasterEq *	mastereq,
		int	ntime,
		double	dt
	)

Writes current control pulses per oscillator and control parameters.

Called every output_optimization_stride optimization iterations. Control pulses are written to <output_dir>/control<ioscillator>.dat Control parameters are written to <output_dir>/params.dat

Parameters

params	Current parameter vector
mastereq	Pointer to master equation solver
ntime	Total number of time steps
dt	Time step size

writeGradient()

void Output::writeGradient

(

Vec

grad

)

Writes gradient vector for debugging adjoint calculations.

Gradient is written to <output_dir>/grad.dat

Parameters

grad	Gradient vector to output

writeOptimFile()

void Output::writeOptimFile	(	int	optim_iter,
		double	objective,
		double	gnorm,
		double	stepsize,
		double	Favg,
		double	cost,
		double	tikh_regul,
		double	penalty_leakage,
		double	penalty_dpdm,
		double	penalty_energy,
		double	penalty_variation,
		double	penalty_weightedcost
	)

Writes optimization progress to history file.

Called at every optimization iteration to log convergence data. Optimization history will be written to <output_dir>/optim_history.dat.

Parameters

optim_iter	Current optimization iteration
objective	Total objective function value
gnorm	Gradient norm
stepsize	Optimization step size
Favg	Average fidelity
cost	Final-time cost term
tikh_regul	Tikhonov regularization term
penalty_leakage	Penalty term for leakage
penalty_weightedcost	Weighted cost penalty
penalty_dpdm	Second-order derivative penalty
penalty_energy	Energy penalty term
penalty_variation	Control variation penalty

writeTrajectoryDataFiles()

void Output::writeTrajectoryDataFiles	(	int	timestep,
		double	time,
		const Vec	state,
		MasterEq *	mastereq
	)

Writes time evolution data to files.

Outputs state vector, expected energies, and populations at current time step. Called at each time step

Parameters

timestep	Current time step number
time	Current time value
state	Current state vector
mastereq	Pointer to master equation solver

Member Data Documentation

expectedfile

std::vector<FILE *> Output::expectedfile

protected

Files for expected energy evolution per oscillator.

expectedfile_comp

FILE* Output::expectedfile_comp

protected

File for expected energy evolution of the full composite system.

mpirank_init

int Output::mpirank_init

protected

Rank of processor for initial condition parallelization.

mpirank_petsc

int Output::mpirank_petsc

protected

Rank of processor for PETSc parallelization.

mpirank_world

int Output::mpirank_world

protected

Rank of processor in MPI_COMM_WORLD.

mpisize_petsc

int Output::mpisize_petsc

protected

Size of communicator for PETSc parallelization.

noscillators

size_t Output::noscillators

protected

Number of oscillators in the system.

optimfile

FILE* Output::optimfile

protected

Output file for logging optimization progress.

output_dir

std::string Output::output_dir

Directory path for output data files.

output_observables

std::vector<OutputType> Output::output_observables

protected

List of output types applied to all oscillators.

output_optimization_stride

int Output::output_optimization_stride

Write output files every N optimization iterations.

output_timestep_stride

int Output::output_timestep_stride

protected

Time domain output frequency (write every N time steps)

populationfile

std::vector<FILE *> Output::populationfile

protected

Files for population evolution per oscillator.

populationfile_comp

FILE* Output::populationfile_comp

protected

File for population evolution of the full composite system.

quietmode

bool Output::quietmode

protected

Flag for reduced screen output.

ufile

FILE* Output::ufile

protected

File for writing real part of fullstate evolution.

vfile

FILE* Output::vfile

protected

File for writing imaginary part of fullstate evolution.

writeExpectedEnergy

bool Output::writeExpectedEnergy

protected

Flag to determine if evolution of expected energy per oscillator should be written to files.

writeExpectedEnergy_comp

bool Output::writeExpectedEnergy_comp

protected

Flag to determine if evolution of expected energy of the full composite system should be written to file.

writeFullState

bool Output::writeFullState

protected

Flag to determine if evolution of full state vector should be written to file.

writePopulation

bool Output::writePopulation

protected

Flag to determine if the evolution of the energy level occupations per oscillator should be written to files.

writePopulation_comp

bool Output::writePopulation_comp

protected

Flag to determine if the evolution of the energy level occupations of the full composite system should be written to file.

---

The documentation for this class was generated from the following files:

• /home/runner/work/quandary/quandary/include/output.hpp
• /home/runner/work/quandary/quandary/src/output.cpp