Petsc's adaptive timestepper. More...

#include <timestepper.hpp>

Inheritance diagram for PetscTS:

Collaboration diagram for PetscTS:

[legend]

Public Member Functions
	PetscTS (const Config &config, MasterEq mastereq_, Output output_, int ninit_local)
	Constructor for PetscTS.

	~PetscTS ()

Vec	solveODE (int initid, int iinit_local, Vec rho_t0) override
	Overwrites the default time-stepping by calling PETSc's TSSolve.

void	solveAdjointODE (int iinit_local, Vec rho_t0_bar, double Jbar_leakage, double Jbar_weightedcost, double Jbar_dpdm, double Jbar_energy) override
	Overwrites the default adjoint time-stepping by calling PETSc's TSSolve on the adjoint system.

void	evolveFWD (const double, const double, Vec) override
	Evolves state forward by one time-step from tstart to tstop.

void	evolveBWD (const double, const double, const Vec, Vec, Vec, bool) override
	Evolves adjoint state backward by one time-step and updates reduced gradient.

double	getMinTimestepSize () const override
	Get the smallest timestep size chosen during adaptive timestepping.

Public Member Functions inherited from TimeStepper
	TimeStepper ()

	TimeStepper (const Config &config, MasterEq mastereq_, Output output_, int ninit_local)
	Constructor for time stepper.

virtual	~TimeStepper ()

double	getLeakageIntegral ()

double	getWeightedCostIntegral ()

double	getEnergyIntegral ()

double	getDPDMIntegral ()

Vec	getReducedGradient ()

void	setWriteTrajectoryDataFiles (bool write)

void	setOptimTarget (OptimTarget *optim_target_)

Vec	getFinalState (size_t iinit_local)
	Retrieves the final state for a specific local initial condition.

double	evalLeakage (const Vec x)
	Evaluates leakage into guard levels.

void	evalLeakage_diff (const Vec x, Vec xbar, double Jbar)
	Computes derivative of leakage term.

double	evalWeightedCost (double time, const Vec x)
	Evaluates the weighted cost function term.

void	evalWeightedCost_diff (double time, const Vec x, Vec xbar, double Jbar)
	Computes derivative of weighted cost function term.

double	evalDpDm (Vec x, Vec xm1, Vec xm2)
	Evaluates second-order derivative variation for the state.

void	evalDpDm_diff (int n, Vec xbar, double Jbar)
	Computes derivative of second-order derivative variation term.

double	evalEnergy (double time)
	Evaluates energy integral term.

void	evalEnergy_diff (double time, double Jbar, Vec redgrad)
	Computes derivative of energy integral.

Static Public Member Functions
static PetscErrorCode	RHSMatrixUpdate (TS ts, PetscReal t, Vec x, Mat A, Mat B, void *ptr)
	PETSc callback to update the RHS matrix for the forward system at time t.

static PetscErrorCode	dRHSdpMatrixUpdate (TS ts, PetscReal t, Vec x, Mat A, void *ptr)
	PETSc callback to update the matrix for the derivative of the RHS with respect to control parameters at time t.

static PetscErrorCode	computedRHSdp (Mat A, Vec x, Vec y)
	PETSc callback to compute the action of the derivative of the RHS with respect to parameters on a vector, used during adjoint solves.

static PetscErrorCode	IntegralCosts (TS ts, PetscReal t, Vec x, Vec F, void *ctx)
	PETSc callback to evaluate integral cost functions at time t for the current state x.

static PetscErrorCode	dIntegralCostdYUpdate (TS ts, PetscReal t, Vec x, Mat A, Mat B, void *ptr)
	PETSc callback to update the matrix for the derivative of integral cost functions with respect to the state at time t.

static PetscErrorCode	dIntegralCostdPUpdate (TS ts, PetscReal t, Vec x, Mat A, void *ptr)
	PETSc callback to update the matrix for the derivative of integral cost functions with respect to the parameters at time t.

static PetscErrorCode	monitorTrajectory (TS ts, PetscInt step, PetscReal time, Vec state, void *ctx)
	PETSc callback to monitor the trajectory during time-stepping and write data to output files.

Protected Attributes
TS	ts
	Backward-compatible alias to ts_pool[0].

std::vector< TS >	ts_pool
	One PETSc TS per initial condition.

std::vector< Vec >	q_pool
	One quadrature state vector per TS/initial condition.

Vec	redgrad_ts
	TS-internal gradient vector with PETSc communicator-compatible layout.

Mat	dRHSdp
	MatShell for applying derivative of the RHS to control parameters.

Mat	dIntegralCostdY
	Dense matrix for derivative of integral costs wrt state.

Mat	dIntegralCostdP
	Dense matrix for derivative of integral costs wrt parameters.

PetscReal	dRHSdp_time
	Cached time used by the RHSJacobianP MatShell callbacks.

double	adj_scale_leakage
	Per-solve scaling for leakage integral adjoint contribution.

double	adj_scale_weightedcost
	Per-solve scaling for weighted-cost integral adjoint contribution.

double	adj_scale_energy
	Per-solve scaling for energy integral adjoint contribution.

double	min_timestep_size
	Smallest timestep size chosen during adaptive timestepping.

Protected Attributes inherited from TimeStepper
Vec	x
	Auxiliary vector for forward time stepping.

Vec	xadj
	Auxiliary vector needed for adjoint (backward) time stepping.

Vec	xprimal
	Auxiliary vector for backward time stepping.

std::vector< std::vector< Vec > >	trajectory_states
	Storage for primal states during forward evolution, one trajectory for each local initial condition..

std::vector< Vec >	final_states
	Storage for final states for each local initial condition. Always filled after solveODE.

std::vector< Vec >	dpdm_states
	Storage for states needed for second-order derivative penalty.

int	mpirank_world
	MPI rank in global communicator.

int	mpisize_petsc
	MPI size in Petsc communicator.

int	mpirank_petsc
	MPI rank in Petsc communicator.

PetscInt	localsize_u
	Size of local sub vector u or v in state x=[u,v].

PetscInt	ilow
	First index of the local sub vector u,v.

PetscInt	iupp
	Last index (+1) of the local sub vector u,v.

bool	eval_leakage
	Flag to compute leakage integral term.

bool	eval_energy
	Flag to compute energy integral term.

bool	eval_dpdm
	Flag to compute second-order derivative integral term.

bool	eval_weightedcost
	Flag to compute weighted cost integral term.

double	leakage_integral
	Sums the integral over leakage.

double	energy_integral
	Sums the energy term.

double	dpdm_integral
	Sums second-order derivative variation value.

double	weightedcost_integral
	Sums the integral over weighted cost function.

double	weightedcost_width
	Width parameter for weighted cost function.

int	ntime
	Number of time steps.

double	total_time
	Final evolution time.

double	dt
	Time step size.

bool	writeTrajectoryDataFiles
	Flag to determine whether or not trajectory data will be written to files during forward simulation *‍/.

Vec	redgrad
	Reduced gradient vector for optimization.

OptimTarget *	optim_target
	Pointer to optimization target specification.

Output *	output
	Pointer to output handler.

MasterEq *	mastereq
	Pointer to master equation solver.

Detailed Description

Petsc's adaptive timestepper.

Constructor & Destructor Documentation

◆ PetscTS()

PetscTS::PetscTS	(	const Config &	config,
		MasterEq *	mastereq_,
		Output *	output_,
		int	ninit_local
	)

Constructor for PetscTS.

Parameters

config	Configuration parameters from input file
mastereq_	Pointer to master equation solver
output_	Pointer to output handler
ninit_local	Number of initial conditions local to this processor

◆ ~PetscTS()

PetscTS::~PetscTS ( )

Member Function Documentation

◆ computedRHSdp()

PetscErrorCode PetscTS::computedRHSdp	(	Mat	A,
		Vec	x,
		Vec	y
	)

static

PETSc callback to compute the action of the derivative of the RHS with respect to parameters on a vector, used during adjoint solves.

Computes y = (dRHS/dp)^T x via MasterEq::compute_dRHS_dParams.

Parameters

A	Matrix representing the derivative of the RHS with respect to parameters
x	Input vector
y	Output vector

Returns: PetscErrorCode PETSc error code

◆ dIntegralCostdPUpdate()

PetscErrorCode PetscTS::dIntegralCostdPUpdate	(	TS	ts,
		PetscReal	t,
		Vec	x,
		Mat	A,
		void *	ptr
	)

static

PETSc callback to update the matrix for the derivative of integral cost functions with respect to the parameters at time t.

Parameters

ts	PETSc TS context
t	Current time
x	Current state vector
A	Matrix to store the derivative of integral cost functions with respect to the parameters
ptr	Pointer to PetscTS object (self)

Returns: PetscErrorCode PETSc error code

◆ dIntegralCostdYUpdate()

PetscErrorCode PetscTS::dIntegralCostdYUpdate	(	TS	ts,
		PetscReal	t,
		Vec	x,
		Mat	A,
		Mat	B,
		void *	ptr
	)

static

PETSc callback to update the matrix for the derivative of integral cost functions with respect to the state at time t.

Parameters

ts	PETSc TS context
t	Current time
x	Current state vector
A	Matrix to store the derivative of integral cost functions with respect to the state
B	Matrix to store additional information (not used here, but required by PETSc's interface)
ptr	Pointer to PetscTS object (self)

Returns: PetscErrorCode PETSc error code

◆ dRHSdpMatrixUpdate()

PetscErrorCode PetscTS::dRHSdpMatrixUpdate	(	TS	ts,
		PetscReal	t,
		Vec	x,
		Mat	A,
		void *	ptr
	)

static

PETSc callback to update the matrix for the derivative of the RHS with respect to control parameters at time t.

Parameters

ts	PETSc TS context
t	Current time
x	Current state vector (not used here, but required by PETSc's interface)
A	Matrix to store the derivative of the RHS with respect to parameters
ptr	Pointer to PetscTS object (self)

Returns: PetscErrorCode PETSc error code

◆ evolveBWD()

void PetscTS::evolveBWD	(	const double	tstart,
		const double	tstop,
		const Vec	x_stop,
		Vec	x_adj,
		Vec	grad,
		bool	compute_gradient
	)

inlineoverridevirtual

Evolves adjoint state backward by one time-step and updates reduced gradient.

Abstract base-class implementation is empty. Derived classes that need backward time-stepping should implement this function.

Parameters

tstart	Start time (backward evolution)
tstop	Stop time (backward evolution)
x_stop	State at stop time
x_adj	Adjoint state vector
grad	Gradient vector to update
compute_gradient	Flag to compute gradient

Reimplemented from TimeStepper.

◆ evolveFWD()

void PetscTS::evolveFWD	(	const double	tstart,
		const double	tstop,
		Vec	x
	)

inlineoverridevirtual

Evolves state forward by one time-step from tstart to tstop.

Pure virtual function to be implemented by the derived time-stepping classes.

Parameters

tstart	Start time
tstop	Stop time
x	State vector to evolve

Implements TimeStepper.

◆ getMinTimestepSize()

double PetscTS::getMinTimestepSize ( ) const

inlineoverridevirtual

Get the smallest timestep size chosen during adaptive timestepping.

Returns: double Smallest timestep size from the last forward solve

Reimplemented from TimeStepper.

◆ IntegralCosts()

PetscErrorCode PetscTS::IntegralCosts	(	TS	ts,
		PetscReal	t,
		Vec	x,
		Vec	F,
		void *	ctx
	)

static

PETSc callback to evaluate integral cost functions at time t for the current state x.

Parameters

ts	PETSc TS context
t	Current time
x	Current state vector
F	Vector to store the evaluated integral cost function values
ctx	Pointer to PetscTS object (self)

Returns: PetscErrorCode PETSc error code

◆ monitorTrajectory()

PetscErrorCode PetscTS::monitorTrajectory	(	TS	ts,
		PetscInt	step,
		PetscReal	time,
		Vec	state,
		void *	ctx
	)

static

PETSc callback to monitor the trajectory during time-stepping and write data to output files.

This is called by PETSc's TS at each accepted time step. We use it to write trajectory data to output files via the Output handler, and also to track the minimum timestep size chosen by the adaptive time-stepping.

Parameters

ts	PETSc TS context
step	Current time step index
time	Current time
state	Current state vector
ctx	Pointer to PetscTS object (self)

Returns: PetscErrorCode PETSc error code

◆ RHSMatrixUpdate()

PetscErrorCode PetscTS::RHSMatrixUpdate	(	TS	ts,
		PetscReal	t,
		Vec	x,
		Mat	A,
		Mat	B,
		void *	ptr
	)

static

PETSc callback to update the RHS matrix for the forward system at time t.

This is called by PETSc's TS at each time step to get the current system matrix. We use it to update the MasterEq's RHS MatShell with the current time and assemble it, which is needed for time-dependent Hamiltonian terms.

Parameters

ts	PETSc TS context
t	Current time
x	Current state vector (not used here, but required by PETSc's interface)
A	Matrix to store the RHS (Jacobian) for the forward system
B	Matrix to store the mass matrix (not used here, but required by PETSc's interface)
ptr	Pointer to PetscTS object (self)

Returns: PetscErrorCode PETSc error code

◆ solveAdjointODE()

void PetscTS::solveAdjointODE	(	int	iinit_local,
		Vec	rho_t0_bar,
		double	Jbar_leakage,
		double	Jbar_weightedcost,
		double	Jbar_dpdm,
		double	Jbar_energy
	)

overridevirtual

Overwrites the default adjoint time-stepping by calling PETSc's TSSolve on the adjoint system.

Parameters

iinit_local	Local index of initial condition for this processor
rho_t0_bar	Terminal condition for adjoint state
Jbar_leakage	Adjoint seed of leakage integral term
Jbar_weightedcost	Adjoint seed of weighted cost integral term
Jbar_dpdm	Adjoint seed of second-order derivative variation term
Jbar_energy	Adjoint seed of energy integral term

Reimplemented from TimeStepper.

◆ solveODE()

Vec PetscTS::solveODE	(	int	initid,
		int	iinit_local,
		Vec	rho_t0
	)

overridevirtual

Overwrites the default time-stepping by calling PETSc's TSSolve.

Parameters

initid	Initial condition identifier
iinit_local	Local index of initial condition for this processor
rho_t0	Initial state vector

Returns: Vec Final state vector at time T

Reimplemented from TimeStepper.

Member Data Documentation

◆ adj_scale_energy

double PetscTS::adj_scale_energy

protected

Per-solve scaling for energy integral adjoint contribution.

◆ adj_scale_leakage

double PetscTS::adj_scale_leakage

protected

Per-solve scaling for leakage integral adjoint contribution.

◆ adj_scale_weightedcost

double PetscTS::adj_scale_weightedcost

protected

Per-solve scaling for weighted-cost integral adjoint contribution.

◆ dIntegralCostdP

Mat PetscTS::dIntegralCostdP

protected

Dense matrix for derivative of integral costs wrt parameters.

◆ dIntegralCostdY

Mat PetscTS::dIntegralCostdY

protected

Dense matrix for derivative of integral costs wrt state.

◆ dRHSdp

Mat PetscTS::dRHSdp

protected

MatShell for applying derivative of the RHS to control parameters.

◆ dRHSdp_time

PetscReal PetscTS::dRHSdp_time

protected

Cached time used by the RHSJacobianP MatShell callbacks.

◆ min_timestep_size

double PetscTS::min_timestep_size

protected

Smallest timestep size chosen during adaptive timestepping.

◆ q_pool

std::vector<Vec> PetscTS::q_pool

protected

One quadrature state vector per TS/initial condition.

◆ redgrad_ts

Vec PetscTS::redgrad_ts

protected

TS-internal gradient vector with PETSc communicator-compatible layout.

◆ ts

TS PetscTS::ts

protected

Backward-compatible alias to ts_pool[0].

◆ ts_pool

std::vector<TS> PetscTS::ts_pool

protected

One PETSc TS per initial condition.

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

/home/runner/work/quandary/quandary/include/timestepper.hpp
/home/runner/work/quandary/quandary/src/timestepper.cpp

Public Member Functions

Static Public Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ PetscTS()

◆ ~PetscTS()

Member Function Documentation

◆ computedRHSdp()

◆ dIntegralCostdPUpdate()

◆ dIntegralCostdYUpdate()

◆ dRHSdpMatrixUpdate()

◆ evolveBWD()

◆ evolveFWD()

◆ getMinTimestepSize()

◆ IntegralCosts()

◆ monitorTrajectory()

◆ RHSMatrixUpdate()

◆ solveAdjointODE()

◆ solveODE()

Member Data Documentation

◆ adj_scale_energy

◆ adj_scale_leakage

◆ adj_scale_weightedcost

◆ dIntegralCostdP

◆ dIntegralCostdY

◆ dRHSdp

◆ dRHSdp_time

◆ min_timestep_size

◆ q_pool

◆ redgrad_ts

◆ ts

◆ ts_pool