void KinsolSolver::initialize(ComputeSystemFunction pComputeSystem,
double *pParameters, int pSize, void *pUserData)
{
if (mSolver)
// The solver has already been initialised, so reset things...
reset();
// Initialise the ODE solver itself
OpenCOR::CoreSolver::CoreNlaSolver::initialize(pComputeSystem, pParameters, pSize);
// Create some vectors
mParametersVector = N_VMake_Serial(pSize, pParameters);
mOnesVector = N_VNew_Serial(pSize);
N_VConst(1.0, mOnesVector);
// Create the KINSOL solver
mSolver = KINCreate();
// Use our own error handler
KINSetErrHandlerFn(mSolver, errorHandler, this);
// Initialise the KINSOL solver
KINInit(mSolver, systemFunction, mParametersVector);
// Set some user data
mUserData = new KinsolSolverUserData(pUserData, pComputeSystem);
KINSetUserData(mSolver, mUserData);
// Set the linear solver
KINDense(mSolver, pSize);
}
cvode_mem *SOLVER(cvode, init, TARGET, SIMENGINE_STORAGE, solver_props *props){
cvode_mem *mem = (cvode_mem*) malloc(props->num_models*sizeof(cvode_mem));
unsigned int modelid;
// Only need to create this buffer in the first memory space as we are using this only for scratch
// and outside of the CVODE solver to compute the last outputs
mem[0].k1 = (CDATAFORMAT*)malloc(props->statesize*props->num_models*sizeof(CDATAFORMAT));
for(modelid=0; modelid<props->num_models; modelid++){
// Set the modelid on a per memory structure basis
mem[modelid].modelid = modelid;
// Store solver properties
mem[modelid].props = props;
// Create intial value vector
// This is done to avoid having the change the internal indexing within the flows and for the output_buffer
mem[modelid].y0 = N_VMake_Serial(props->statesize, &(props->model_states[modelid*props->statesize]));
// Create data structure for solver
mem[modelid].cvmem = CVodeCreate(CV_BDF, CV_NEWTON);
// Initialize CVODE
if(CVodeInit(mem[modelid].cvmem, user_fun_wrapper, props->starttime, ((N_Vector)(mem[modelid].y0))) != CV_SUCCESS){
fprintf(stderr, "Couldn't initialize CVODE");
}
// Set solver tolerances
if(CVodeSStolerances(mem[modelid].cvmem, props->reltol, props->abstol) != CV_SUCCESS){
fprintf(stderr, "Could not set CVODE tolerances");
}
// Set linear solver
if(CVDense(mem[modelid].cvmem, mem[modelid].props->statesize) != CV_SUCCESS){
fprintf(stderr, "Could not set CVODE linear solver");
}
// Set user data to contain pointer to memory structure for use in model_flows
if(CVodeSetUserData(mem[modelid].cvmem, &mem[modelid]) != CV_SUCCESS){
fprintf(stderr, "CVODE failed to initialize user data");
}
}
return mem;
}
void IdaSolver::initialize(const double &pVoiStart, const double &pVoiEnd,
const int &pStatesCount, const int &pCondVarCount,
double *pConstants, double *pRates, double *pStates,
double *pAlgebraic, double *pCondVar,
ComputeEssentialVariablesFunction pComputeEssentialVariables,
ComputeResidualsFunction pComputeResiduals,
ComputeRootInformationFunction pComputeRootInformation,
ComputeStateInformationFunction pComputeStateInformation)
{
static const double VoiEpsilon = 1.0e-9;
if (!mSolver) {
// Initialise the ODE solver itself
OpenCOR::CoreSolver::CoreDaeSolver::initialize(pVoiStart, pVoiEnd,
pStatesCount,
pCondVarCount,
pConstants, pRates,
pStates, pAlgebraic,
pCondVar,
pComputeEssentialVariables,
pComputeResiduals,
pComputeRootInformation,
pComputeStateInformation);
// Retrieve some of the IDA properties
if (mProperties.contains(MaximumStepProperty))
mMaximumStep = mProperties.value(MaximumStepProperty).toDouble();
else
emit error(QObject::tr("the 'maximum step' property value could not be retrieved"));
if (mProperties.contains(MaximumNumberOfStepsProperty))
mMaximumNumberOfSteps = mProperties.value(MaximumNumberOfStepsProperty).toInt();
else
emit error(QObject::tr("the 'maximum number of steps' property value could not be retrieved"));
if (mProperties.contains(RelativeToleranceProperty))
mRelativeTolerance = mProperties.value(RelativeToleranceProperty).toDouble();
else
emit error(QObject::tr("the 'relative tolerance' property value could not be retrieved"));
if (mProperties.contains(AbsoluteToleranceProperty))
mAbsoluteTolerance = mProperties.value(AbsoluteToleranceProperty).toDouble();
else
emit error(QObject::tr("the 'absolute tolerance' property value could not be retrieved"));
// Create the states vector
mStatesVector = N_VMake_Serial(pStatesCount, pStates);
mRatesVector = N_VMake_Serial(pStatesCount, pRates);
// Create the IDA solver
mSolver = IDACreate();
// Use our own error handler
IDASetErrHandlerFn(mSolver, errorHandler, this);
// Initialise the IDA solver
IDAInit(mSolver, residualFunction, pVoiStart,
mStatesVector, mRatesVector);
IDARootInit(mSolver, pCondVarCount, rootFindingFunction);
//---GRY--- NEED TO CHECK THAT OUR IDA CODE WORKS AS EXPECTED BY TRYING
// IT OUT ON A MODEL WHICH NEEDS ROOT FINDING (E.G. THE
// SAUCERMAN MODEL)...
// Set some user data
delete mUserData; // Just in case the solver got initialised before
mUserData = new IdaSolverUserData(pConstants, pAlgebraic, pCondVar,
pComputeEssentialVariables,
pComputeResiduals,
pComputeRootInformation);
IDASetUserData(mSolver, mUserData);
// Set the linear solver
IDADense(mSolver, pStatesCount);
// Set the maximum step
IDASetMaxStep(mSolver, mMaximumStep);
// Set the maximum number of steps
IDASetMaxNumSteps(mSolver, mMaximumNumberOfSteps);
// Set the relative and absolute tolerances
IDASStolerances(mSolver, mRelativeTolerance, mAbsoluteTolerance);
// Compute the model's initial conditions
// Note: this requires retrieving the model's state information, setting
// the IDA object's id vector and then calling IDACalcIC()...
double *id = new double[pStatesCount];
pComputeStateInformation(id);
N_Vector idVector = N_VMake_Serial(pStatesCount, id);
IDASetId(mSolver, idVector);
IDACalcIC(mSolver, IDA_YA_YDP_INIT,
pVoiStart+((pVoiEnd-pVoiStart > 0)?VoiEpsilon:-VoiEpsilon));
N_VDestroy_Serial(idVector);
delete[] id;
} else {
// Reinitialise the IDA object
IDAReInit(mSolver, pVoiStart, mStatesVector, mRatesVector);
// Compute the model's new initial conditions
IDACalcIC(mSolver, IDA_YA_YDP_INIT,
pVoiStart+((pVoiEnd-pVoiStart > 0)?VoiEpsilon:-VoiEpsilon));
}
}
void Arkode::initialize()
{
_properties = dynamic_cast<ISystemProperties*>(_system);
_continuous_system = dynamic_cast<IContinuous*>(_system);
_event_system = dynamic_cast<IEvent*>(_system);
_mixed_system = dynamic_cast<IMixedSystem*>(_system);
_time_system = dynamic_cast<ITime*>(_system);
IGlobalSettings* global_settings = dynamic_cast<ISolverSettings*>(_arkodesettings)->getGlobalSettings();
// Kennzeichnung, dass initialize()() (vor der Integration) aufgerufen wurde
_idid = 5000;
_tLastEvent = 0.0;
_event_n = 0;
SolverDefaultImplementation::initialize();
_dimSys = _continuous_system->getDimContinuousStates();
_dimZeroFunc = _event_system->getDimZeroFunc();
if (_dimSys == 0)
_dimSys = 1; // introduce dummy state
if (_dimSys <= 0)
{
_idid = -1;
throw ModelicaSimulationError(SOLVER,"Cvode::initialize()");
}
else
{
// Allocate state vectors, stages and temporary arrays
if (_z)
delete[] _z;
if (_zInit)
delete[] _zInit;
if (_zWrite)
delete[] _zWrite;
if (_zeroSign)
delete[] _zeroSign;
if (_absTol)
delete[] _absTol;
if(_delta)
delete [] _delta;
if(_deltaInv)
delete [] _deltaInv;
if(_ysave)
delete [] _ysave;
_z = new double[_dimSys];
_zInit = new double[_dimSys];
_zWrite = new double[_dimSys];
_zeroSign = new int[_dimZeroFunc];
_absTol = new double[_dimSys];
_delta =new double[_dimSys];
_deltaInv =new double[_dimSys];
_ysave =new double[_dimSys];
memset(_z, 0, _dimSys * sizeof(double));
memset(_zInit, 0, _dimSys * sizeof(double));
memset(_ysave, 0, _dimSys * sizeof(double));
// Counter initialisieren
_outStps = 0;
if (_arkodesettings->getDenseOutput())
{
// Ausgabeschrittweite
_hOut = global_settings->gethOutput();
}
// Allocate memory for the solver //arkodeCreate
_arkodeMem = ARKodeCreate();
/*
if (check_flag((void*) _cvodeMem, "CVodeCreate", 0))
{
_idid = -5;
throw ModelicaSimulationError(SOLVER,"Cvode::initialize()");
}
*/
//
// Make Cvode ready for integration
//
// Set initial values for CVODE
_continuous_system->evaluateAll(IContinuous::CONTINUOUS);
_continuous_system->getContinuousStates(_zInit);
memcpy(_z, _zInit, _dimSys * sizeof(double));
// Get nominal values
_absTol[0] = 1.0; // in case of dummy state
_continuous_system->getNominalStates(_absTol);
for (int i = 0; i < _dimSys; i++)
_absTol[i] *= dynamic_cast<ISolverSettings*>(_arkodesettings)->getATol();
_ARK_y0 = N_VMake_Serial(_dimSys, _zInit);
_ARK_y = N_VMake_Serial(_dimSys, _z);
_ARK_yWrite = N_VMake_Serial(_dimSys, _zWrite);
_ARK_absTol = N_VMake_Serial(_dimSys, _absTol);
/*
if (check_flag((void*) _CV_y0, "N_VMake_Serial", 0))
{
_idid = -5;
throw ModelicaSimulationError(SOLVER,"Cvode::initialize()");
}
*/
// Initialize Cvode (Initial values are required)
_idid = ARKodeInit(_arkodeMem, NULL, ARK_fCallback, _tCurrent, _ARK_y0);
if (_idid < 0)
{
_idid = -5;
throw ModelicaSimulationError(SOLVER,"Cvode::initialize()");
}
// Set Tolerances
_idid = ARKodeSVtolerances(_arkodeMem, dynamic_cast<ISolverSettings*>(_arkodesettings)->getRTol(), _ARK_absTol); // RTOL and ATOL
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,"CVode::initialize()");
// Set the pointer to user-defined data
_idid = ARKodeSetUserData(_arkodeMem, _data);
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,"Cvode::initialize()");
_idid = ARKodeSetInitStep(_arkodeMem, 1e-6); // INITIAL STEPSIZE
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,"Cvode::initialize()");
_idid = ARKodeSetMaxConvFails(_arkodeMem, 100); // Maximale Fehler im Konvergenztest
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,"CVoder::initialize()");
_idid = ARKodeSetMinStep(_arkodeMem, dynamic_cast<ISolverSettings*>(_arkodesettings)->getLowerLimit()); // MINIMUM STEPSIZE
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,"CVode::initialize()");
_idid = ARKodeSetMaxStep(_arkodeMem, global_settings->getEndTime() / 10.0); // MAXIMUM STEPSIZE
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,"CVode::initialize()");
_idid = ARKodeSetMaxNonlinIters(_arkodeMem, 5); // Max number of iterations
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,"CVode::initialize()");
_idid = ARKodeSetMaxErrTestFails(_arkodeMem, 100);
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,"CVode::initialize()");
_idid = ARKodeSetMaxNumSteps(_arkodeMem, 1000); // Max Number of steps
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,"Cvode::initialize()");
// Initialize linear solver
/*
#ifdef USE_SUNDIALS_LAPACK
_idid = CVLapackDense(_cvodeMem, _dimSys);
#else
*/
_idid = ARKDense(_arkodeMem, _dimSys);
/*
#endif
*/
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,"Cvode::initialize()");
// Use own jacobian matrix
// Check if Colored Jacobians are worth to use
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,"ARKode::initialize()");
if (_dimZeroFunc)
{
_idid = ARKodeRootInit(_arkodeMem, _dimZeroFunc, &ARK_ZerofCallback);
memset(_zeroSign, 0, _dimZeroFunc * sizeof(int));
_idid = ARKodeSetRootDirection(_arkodeMem, _zeroSign);
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,"CVode::initialize()");
memset(_zeroSign, -1, _dimZeroFunc * sizeof(int));
memset(_zeroVal, -1, _dimZeroFunc * sizeof(int));
}
_arkode_initialized = true;
//
// CVODE is ready for integration
//
// BOOST_LOG_SEV(cvode_lg::get(), cvode_info) << "CVode initialized";
}
}
int dynamixMain (int argc, char * argv[]) {
//// DECLARING VARIABLES
// Struct of parameters
PARAMETERS p;
// CVode variables
void * cvode_mem = NULL; // pointer to block of CVode memory
N_Vector y, yout; // arrays of populations
// arrays for energetic parameters
realtype ** V = NULL; // pointer to k-c coupling constants
realtype * Vbridge = NULL; // pointer to array of bridge coupling constants.
// first element [0] is Vkb1, last [Nb] is VcbN
realtype * Vnobridge = NULL; // coupling constant when there is no bridge
//// Setting defaults for parameters to be read from input
//// done setting defaults
int flag;
realtype * k_pops = NULL; // pointers to arrays of populations
realtype * l_pops = NULL;
realtype * c_pops = NULL;
realtype * b_pops = NULL;
realtype * ydata = NULL; // pointer to ydata (contains all populations)
realtype * wavefunction = NULL; // (initial) wavefunction
realtype * dm = NULL; // density matrix
realtype * dmt = NULL; // density matrix in time
realtype * wfnt = NULL; // density matrix in time
realtype * k_energies = NULL; // pointers to arrays of energies
realtype * c_energies = NULL;
realtype * b_energies = NULL;
realtype * l_energies = NULL;
realtype t0 = 0.0; // initial time
realtype t = 0;
realtype tret = 0; // time returned by the solver
time_t startRun; // time at start of log
time_t endRun; // time at end of log
struct tm * currentTime = NULL; // time structure for localtime
#ifdef DEBUG
FILE * realImaginary; // file containing real and imaginary parts of the wavefunction
#endif
FILE * log; // log file with run times
realtype * tkprob = NULL; // total probability in k, l, c, b states at each timestep
realtype * tlprob = NULL;
realtype * tcprob = NULL;
realtype * tbprob = NULL;
double ** allprob = NULL; // populations in all states at all times
realtype * times = NULL;
realtype * qd_est = NULL;
realtype * qd_est_diag = NULL;
std::string inputFile = "ins/parameters.in"; // name of input file
std::string cEnergiesInput = "ins/c_energies.in";
std::string cPopsInput = "ins/c_pops.in";
std::string bEnergiesInput = "ins/b_energies.in";
std::string VNoBridgeInput = "ins/Vnobridge.in";
std::string VBridgeInput = "ins/Vbridge.in";
std::map<const std::string, bool> outs; // map of output file names to bool
// default output directory
p.outputDir = "outs/";
double summ = 0; // sum variable
// ---- process command line flags ---- //
opterr = 0;
int c;
std::string insDir;
/* process command line options */
while ((c = getopt(argc, argv, "i:o:")) != -1) {
switch (c) {
case 'i':
// check that it ends in a slash
std::cerr << "[dynamix]: assigning input directory" << std::endl;
insDir = optarg;
if (strcmp(&(insDir.at(insDir.length() - 1)), "/")) {
std::cerr << "ERROR: option -i requires argument ("
<< insDir << ") to have a trailing slash (/)." << std::endl;
return 1;
}
else {
// ---- assign input files ---- //
inputFile = insDir + "parameters.in";
cEnergiesInput = insDir + "c_energies.in";
cPopsInput = insDir + "c_pops.in";
bEnergiesInput = insDir + "b_energies.in";
VNoBridgeInput = insDir + "Vnobridge.in";
VBridgeInput = insDir + "Vbridge.in";
}
break;
case 'o':
std::cerr << "[dynamix]: assigning output directory" << std::endl;
p.outputDir = optarg;
break;
case '?':
if (optopt == 'i') {
fprintf(stderr, "Option -%c requires a directory argument.\n", optopt);
}
else if (isprint(optopt)) {
fprintf(stderr, "Unknown option -%c.\n", optopt);
}
else {
fprintf(stderr, "Unknown option character `\\x%x'.\n", optopt);
}
return 1;
default:
continue;
}
}
optind = 1; // reset global variable counter for the next time this is run
std::cerr << "[dynamix]: ARGUMENTS" << std::endl;
for (int ii = 0; ii < argc; ii++) {
std::cerr << "[dynamix]: " << argv[ii] << std::endl;
}
//// ASSIGN PARAMETERS FROM INPUT FILE
// ---- TODO create output directory if it does not exist ---- //
flag = mkdir(p.outputDir.c_str(), 0755);
std::cerr << "Looking for inputs in all the " << inputFile << " places" << std::endl;
assignParams(inputFile.c_str(), &p);
// Decide which output files to make
#ifdef DEBUG
std::cout << "Assigning outputs as specified in " << inputFile << "\n";
#endif
assignOutputs(inputFile.c_str(), outs, &p);
#ifdef DEBUG
// print out which outputs will be made
for (std::map<const std::string, bool>::iterator it = outs.begin(); it != outs.end(); it++) {
std::cout << "Output file: " << it->first << " will be created.\n";
}
#endif
// OPEN LOG FILE; PUT IN START TIME //
if (isOutput(outs, "log.out")) {
log = fopen("log.out", "w"); // note that this file is closed at the end of the program
}
time(&startRun);
currentTime = localtime(&startRun);
if (isOutput(outs, "log.out")) {
fprintf(log, "Run started at %s\n", asctime(currentTime));
}
if (isOutput(outs, "log.out")) {
// make a note about the laser intensity.
fprintf(log,"The laser intensity is %.5e W/cm^2.\n\n",pow(p.pumpAmpl,2)*3.5094452e16);
}
//// READ DATA FROM INPUTS
p.Nc = numberOfValuesInFile(cEnergiesInput.c_str());
p.Nb = numberOfValuesInFile(bEnergiesInput.c_str());
k_pops = new realtype [p.Nk];
c_pops = new realtype [p.Nc];
b_pops = new realtype [p.Nb];
l_pops = new realtype [p.Nl];
k_energies = new realtype [p.Nk];
c_energies = new realtype [p.Nc];
b_energies = new realtype [p.Nb];
l_energies = new realtype [p.Nl];
if (numberOfValuesInFile(cPopsInput.c_str()) != p.Nc) {
fprintf(stderr, "ERROR [Inputs]: c_pops and c_energies not the same length.\n");
return -1;
}
readArrayFromFile(c_energies, cEnergiesInput.c_str(), p.Nc);
if (p.bridge_on) {
if (p.bridge_on && (p.Nb < 1)) {
std::cerr << "\nERROR: bridge_on but no bridge states. The file b_energies.in is probably empty.\n";
return -1;
}
p.Vbridge.resize(p.Nb+1);
readArrayFromFile(b_energies, bEnergiesInput.c_str(), p.Nb);
readVectorFromFile(p.Vbridge, VBridgeInput.c_str(), p.Nb + 1);
#ifdef DEBUG
std::cout << "COUPLINGS:";
for (int ii = 0; ii < p.Nb+1; ii++) {
std::cout << " " << p.Vbridge[ii];
}
std::cout << std::endl;
#endif
}
else {
p.Nb = 0;
p.Vnobridge.resize(1);
readVectorFromFile(p.Vnobridge, VNoBridgeInput.c_str(), 1);
}
#ifdef DEBUG
std::cout << "\nDone reading things from inputs.\n";
#endif
//// PREPROCESS DATA FROM INPUTS
// check torsion parameters, set up torsion spline
if (p.torsion) {
#ifdef DEBUG
std::cout << "Torsion is on." << std::endl;
#endif
// error checking
if (p.torsionSite > p.Nb) {
std::cerr << "ERROR: torsion site (" << p.torsionSite
<< ") is larger than number of bridge sites (" << p.Nb << ")." << std::endl;
exit(-1);
}
else if (p.torsionSite < 0) {
std::cerr << "ERROR: torsion site is less than zero." << std::endl;
exit(-1);
}
if (!fileExists(p.torsionFile)) {
std::cerr << "ERROR: torsion file " << p.torsionFile << " does not exist." << std::endl;
}
// create spline
p.torsionV = new Spline(p.torsionFile.c_str());
if (p.torsionV->getFirstX() != 0.0) {
std::cerr << "ERROR: time in " << p.torsionFile << " should start at 0.0." << std::endl;
exit(-1);
}
if (p.torsionV->getLastX() < p.tout) {
std::cerr << "ERROR: time in " << p.torsionFile << " should be >= tout." << std::endl;
exit(-1);
}
}
// set number of processors for OpenMP
//omp_set_num_threads(p.nproc);
mkl_set_num_threads(p.nproc);
p.NEQ = p.Nk+p.Nc+p.Nb+p.Nl; // total number of equations set
p.NEQ2 = p.NEQ*p.NEQ; // number of elements in DM
#ifdef DEBUG
std::cout << "\nTotal number of states: " << p.NEQ << std::endl;
std::cout << p.Nk << " bulk, " << p.Nc << " QD, " << p.Nb << " bridge, " << p.Nl << " bulk VB.\n";
#endif
tkprob = new realtype [p.numOutputSteps+1]; // total population on k, b, c at each timestep
tcprob = new realtype [p.numOutputSteps+1];
tbprob = new realtype [p.numOutputSteps+1];
tlprob = new realtype [p.numOutputSteps+1];
allprob = new double * [p.numOutputSteps+1];
for (int ii = 0; ii <= p.numOutputSteps; ii++) {
allprob[ii] = new double [p.NEQ];
}
// assign times.
p.times.resize(p.numOutputSteps+1);
for (int ii = 0; ii <= p.numOutputSteps; ii++) {
p.times[ii] = float(ii)/p.numOutputSteps*p.tout;
}
qd_est = new realtype [p.numOutputSteps+1];
qd_est_diag = new realtype [p.numOutputSteps+1];
p.Ik = 0; // set index start positions for each type of state
p.Ic = p.Nk;
p.Ib = p.Ic+p.Nc;
p.Il = p.Ib+p.Nb;
// assign bulk conduction and valence band energies
// for RTA, bulk and valence bands have parabolic energies
if (p.rta) {
buildParabolicBand(k_energies, p.Nk, p.kBandEdge, CONDUCTION, &p);
buildParabolicBand(l_energies, p.Nl, p.lBandTop, VALENCE, &p);
}
else {
buildContinuum(k_energies, p.Nk, p.kBandEdge, p.kBandTop);
buildContinuum(l_energies, p.Nl, p.kBandEdge - p.valenceBand - p.bulk_gap, p.kBandEdge - p.bulk_gap);
}
// calculate band width
p.kBandWidth = k_energies[p.Nk - 1] - k_energies[0];
//// BUILD INITIAL WAVEFUNCTION
// bridge states (empty to start)
initializeArray(b_pops, p.Nb, 0.0);
// coefficients in bulk and other states depend on input conditions in bulk
if (!p.rta) {
#ifdef DEBUG
std::cout << "\ninitializing k_pops\n";
#endif
if (p.bulk_constant) {
initializeArray(k_pops, p.Nk, 0.0);
#ifdef DEBUG
std::cout << "\ninitializing k_pops with constant probability in range of states\n";
#endif
initializeArray(k_pops+p.Nk_first-1, p.Nk_final-p.Nk_first+1, 1.0);
initializeArray(l_pops, p.Nl, 0.0); // populate l states (all 0 to start off)
initializeArray(c_pops, p.Nc, 0.0); // QD states empty to start
}
else if (p.bulk_Gauss) {
buildKPopsGaussian(k_pops, k_energies, p.kBandEdge,
p.bulkGaussSigma, p.bulkGaussMu, p.Nk); // populate k states with FDD
initializeArray(l_pops, p.Nl, 0.0); // populate l states (all 0 to start off)
initializeArray(c_pops, p.Nc, 0.0); // QD states empty to start
}
else if (p.qd_pops) {
readArrayFromFile(c_pops, cPopsInput.c_str(), p.Nc); // QD populations from file
initializeArray(l_pops, p.Nl, 0.0); // populate l states (all 0 to start off)
initializeArray(k_pops, p.Nk, 0.0); // populate k states (all zero to start off)
}
else {
initializeArray(k_pops, p.Nk, 0.0); // populate k states (all zero to start off)
initializeArray(l_pops, p.Nl, 1.0); // populate l states (all populated to start off)
initializeArray(c_pops, p.Nc, 0.0); // QD states empty to start
}
#ifdef DEBUG
std::cout << "\nThis is k_pops:\n";
for (int ii = 0; ii < p.Nk; ii++) {
std::cout << k_pops[ii] << std::endl;
}
std::cout << "\n";
#endif
}
// with RTA, use different set of switches
else {
// bulk valence band
if (p.VBPopFlag == POP_EMPTY) {
#ifdef DEBUG
std::cout << "Initializing empty valence band" << std::endl;
#endif
initializeArray(l_pops, p.Nl, 0.0);
}
else if (p.VBPopFlag == POP_FULL) {
#ifdef DEBUG
std::cout << "Initializing full valence band" << std::endl;
#endif
initializeArray(l_pops, p.Nl, 1.0);
}
else {
std::cerr << "ERROR: unrecognized VBPopFlag " << p.VBPopFlag << std::endl;
}
// bulk conduction band
if (p.CBPopFlag == POP_EMPTY) {
#ifdef DEBUG
std::cout << "Initializing empty conduction band" << std::endl;
#endif
initializeArray(k_pops, p.Nk, 0.0);
}
else if (p.CBPopFlag == POP_FULL) {
#ifdef DEBUG
std::cout << "Initializing full conduction band" << std::endl;
#endif
initializeArray(k_pops, p.Nk, 1.0);
}
else if (p.CBPopFlag == POP_CONSTANT) {
#ifdef DEBUG
std::cout << "Initializing constant distribution in conduction band" << std::endl;
#endif
initializeArray(k_pops, p.Nk, 0.0);
initializeArray(k_pops, p.Nk, 1e-1); // FIXME
initializeArray(k_pops+p.Nk_first-1, p.Nk_final-p.Nk_first+1, 1.0);
}
else if (p.CBPopFlag == POP_GAUSSIAN) {
#ifdef DEBUG
std::cout << "Initializing Gaussian in conduction band" << std::endl;
#endif
buildKPopsGaussian(k_pops, k_energies, p.kBandEdge,
p.bulkGaussSigma, p.bulkGaussMu, p.Nk);
}
else {
std::cerr << "ERROR: unrecognized CBPopFlag " << p.CBPopFlag << std::endl;
}
//// QD
if (p.QDPopFlag == POP_EMPTY) {
initializeArray(c_pops, p.Nc, 0.0);
}
else if (p.QDPopFlag == POP_FULL) {
initializeArray(c_pops, p.Nc, 1.0);
}
else {
std::cerr << "ERROR: unrecognized QDPopFlag " << p.QDPopFlag << std::endl;
}
}
// create empty wavefunction
wavefunction = new realtype [2*p.NEQ];
initializeArray(wavefunction, 2*p.NEQ, 0.0);
// assign real parts of wavefunction coefficients (imaginary are zero)
for (int ii = 0; ii < p.Nk; ii++) {
wavefunction[p.Ik + ii] = k_pops[ii];
}
for (int ii = 0; ii < p.Nc; ii++) {
wavefunction[p.Ic + ii] = c_pops[ii];
}
for (int ii = 0; ii < p.Nb; ii++) {
wavefunction[p.Ib + ii] = b_pops[ii];
}
for (int ii = 0; ii < p.Nl; ii++) {
wavefunction[p.Il + ii] = l_pops[ii];
}
if (isOutput(outs, "psi_start.out")) {
outputWavefunction(wavefunction, p.NEQ);
}
// Give all coefficients a random phase
if (p.random_phase) {
float phi;
// set the seed
if (p.random_seed == -1) { srand(time(NULL)); }
else { srand(p.random_seed); }
for (int ii = 0; ii < p.NEQ; ii++) {
phi = 2*3.1415926535*(float)rand()/(float)RAND_MAX;
wavefunction[ii] = wavefunction[ii]*cos(phi);
wavefunction[ii + p.NEQ] = wavefunction[ii + p.NEQ]*sin(phi);
}
}
#ifdef DEBUG
// print out details of wavefunction coefficients
std::cout << std::endl;
for (int ii = 0; ii < p.Nk; ii++) {
std::cout << "starting wavefunction: Re[k(" << ii << ")] = " << wavefunction[p.Ik + ii] << std::endl;
}
for (int ii = 0; ii < p.Nc; ii++) {
std::cout << "starting wavefunction: Re[c(" << ii << ")] = " << wavefunction[p.Ic + ii] << std::endl;
}
for (int ii = 0; ii < p.Nb; ii++) {
std::cout << "starting wavefunction: Re[b(" << ii << ")] = " << wavefunction[p.Ib + ii] << std::endl;
}
for (int ii = 0; ii < p.Nl; ii++) {
std::cout << "starting wavefunction: Re[l(" << ii << ")] = " << wavefunction[p.Il + ii] << std::endl;
}
for (int ii = 0; ii < p.Nk; ii++) {
std::cout << "starting wavefunction: Im[k(" << ii << ")] = " << wavefunction[p.Ik + ii + p.NEQ] << std::endl;
}
for (int ii = 0; ii < p.Nc; ii++) {
std::cout << "starting wavefunction: Im[c(" << ii << ")] = " << wavefunction[p.Ic + ii + p.NEQ] << std::endl;
}
for (int ii = 0; ii < p.Nb; ii++) {
std::cout << "starting wavefunction: Im[b(" << ii << ")] = " << wavefunction[p.Ib + ii + p.NEQ] << std::endl;
}
for (int ii = 0; ii < p.Nl; ii++) {
std::cout << "starting wavefunction: Im[l(" << ii << ")] = " << wavefunction[p.Il + ii + p.NEQ] << std::endl;
}
std::cout << std::endl;
summ = 0;
for (int ii = 0; ii < 2*p.NEQ; ii++) {
summ += pow(wavefunction[ii],2);
}
std::cout << "\nTotal population is " << summ << "\n\n";
#endif
//// ASSEMBLE ARRAY OF ENERGIES
// TODO TODO
p.energies.resize(p.NEQ);
for (int ii = 0; ii < p.Nk; ii++) {
p.energies[p.Ik + ii] = k_energies[ii];
}
for (int ii = 0; ii < p.Nc; ii++) {
p.energies[p.Ic + ii] = c_energies[ii];
}
for (int ii = 0; ii < p.Nb; ii++) {
p.energies[p.Ib + ii] = b_energies[ii];
}
for (int ii = 0; ii < p.Nl; ii++) {
p.energies[p.Il + ii] = l_energies[ii];
}
#ifdef DEBUG
for (int ii = 0; ii < p.NEQ; ii++) {
std::cout << "p.energies[" << ii << "] is " << p.energies[ii] << "\n";
}
#endif
//// ASSIGN COUPLING CONSTANTS
V = new realtype * [p.NEQ];
for (int ii = 0; ii < p.NEQ; ii++) {
V[ii] = new realtype [p.NEQ];
}
buildCoupling(V, &p, outs);
if (isOutput(outs, "log.out")) {
// make a note in the log about system timescales
double tau = 0; // fundamental system timescale
if (p.Nk == 1) {
fprintf(log, "\nThe timescale (tau) is undefined (Nk == 1).\n");
}
else {
if (p.bridge_on) {
if (p.scale_bubr) {
tau = 1.0/(2*p.Vbridge[0]*M_PI);
}
else {
tau = ((p.kBandTop - p.kBandEdge)/(p.Nk - 1))/(2*pow(p.Vbridge[0],2)*M_PI);
}
}
else {
if (p.scale_buqd) {
tau = 1.0/(2*p.Vnobridge[0]*M_PI);
}
else {
tau = ((p.kBandTop - p.kBandEdge)/(p.Nk - 1))/(2*pow(p.Vnobridge[0],2)*M_PI);
}
}
fprintf(log, "\nThe timescale (tau) is %.9e a.u.\n", tau);
}
}
//// CREATE DENSITY MATRIX
if (! p.wavefunction) {
// Create the initial density matrix
dm = new realtype [2*p.NEQ2];
initializeArray(dm, 2*p.NEQ2, 0.0);
#pragma omp parallel for
for (int ii = 0; ii < p.NEQ; ii++) {
// diagonal part
dm[p.NEQ*ii + ii] = pow(wavefunction[ii],2) + pow(wavefunction[ii + p.NEQ],2);
if (p.coherent) {
// off-diagonal part
for (int jj = 0; jj < ii; jj++) {
// real part of \rho_{ii,jj}
dm[p.NEQ*ii + jj] = wavefunction[ii]*wavefunction[jj] + wavefunction[ii+p.NEQ]*wavefunction[jj+p.NEQ];
// imaginary part of \rho_{ii,jj}
dm[p.NEQ*ii + jj + p.NEQ2] = wavefunction[ii]*wavefunction[jj+p.NEQ] - wavefunction[jj]*wavefunction[ii+p.NEQ];
// real part of \rho_{jj,ii}
dm[p.NEQ*jj + ii] = dm[p.NEQ*ii + jj];
// imaginary part of \rho_{jj,ii}
dm[p.NEQ*jj + ii + p.NEQ2] = -1*dm[p.NEQ*ii + jj + p.NEQ*p.NEQ];
}
}
}
// Create the array to store the density matrix in time
dmt = new realtype [2*p.NEQ2*(p.numOutputSteps+1)];
initializeArray(dmt, 2*p.NEQ2*(p.numOutputSteps+1), 0.0);
#ifdef DEBUG2
// print out density matrix
std::cout << "\nDensity matrix without normalization:\n\n";
for (int ii = 0; ii < p.NEQ; ii++) {
for (int jj = 0; jj < p.NEQ; jj++) {
fprintf(stdout, "(%+.1e,%+.1e) ", dm[p.NEQ*ii + jj], dm[p.NEQ*ii + jj + p.NEQ2]);
}
fprintf(stdout, "\n");
}
#endif
// Normalize the DM so that populations add up to 1.
// No normalization if RTA is on.
if (!p.rta) {
summ = 0.0;
for (int ii = 0; ii < p.NEQ; ii++) {
// assume here that diagonal elements are all real
summ += dm[p.NEQ*ii + ii];
}
if ( summ == 0.0 ) {
std::cerr << "\nFATAL ERROR [populations]: total population is 0!\n";
return -1;
}
if (summ != 1.0) {
// the variable 'summ' is now a multiplicative normalization factor
summ = 1.0/summ;
for (int ii = 0; ii < 2*p.NEQ2; ii++) {
dm[ii] *= summ;
}
}
#ifdef DEBUG
std::cout << "\nThe normalization factor for the density matrix is " << summ << "\n\n";
#endif
}
// Error checking for total population; recount population first
summ = 0.0;
for (int ii = 0; ii < p.NEQ; ii++) {
summ += dm[p.NEQ*ii + ii];
}
if ( fabs(summ-1.0) > 1e-12 && (!p.rta)) {
std::cerr << "\nWARNING [populations]: After normalization, total population is not 1, it is " << summ << "!\n";
}
#ifdef DEBUG
std::cout << "\nAfter normalization, the sum of the populations in the density matrix is " << summ << "\n\n";
#endif
// Add initial DM to parameters.
p.startDM.resize(2*p.NEQ2);
memcpy(&(p.startDM[0]), &(dm[0]), 2*p.NEQ2*sizeof(double));
}
// wavefunction
else {
// Create the array to store the wavefunction in time
wfnt = new realtype [2*p.NEQ*(p.numOutputSteps+1)];
initializeArray(wfnt, 2*p.NEQ*(p.numOutputSteps+1), 0.0);
// normalize
summ = 0.0;
for (int ii = 0; ii < p.NEQ; ii++) {
summ += pow(wavefunction[ii],2) + pow(wavefunction[ii+p.NEQ],2);
}
#ifdef DEBUG
std::cout << "Before normalization, the total population is " << summ << std::endl;
#endif
summ = 1.0/sqrt(summ);
for (int ii = 0; ii < 2*p.NEQ; ii++) {
wavefunction[ii] *= summ;
}
// check total population
summ = 0.0;
for (int ii = 0; ii < p.NEQ; ii++) {
summ += pow(wavefunction[ii],2) + pow(wavefunction[ii+p.NEQ],2);
}
#ifdef DEBUG
std::cout << "After normalization, the total population is " << summ << std::endl;
#endif
if (fabs(summ - 1.0) > 1e-12) {
std::cerr << "WARNING: wavefunction not normalized! Total density is " << summ << std::endl;
}
// Add initial wavefunction to parameters.
p.startWfn.resize(2*p.NEQ);
memcpy(&(p.startWfn[0]), &(wavefunction[0]), 2*p.NEQ*sizeof(double));
}
//// BUILD HAMILTONIAN
// //TODO TODO
#ifdef DEBUG
fprintf(stderr, "Building Hamiltonian.\n");
#endif
realtype * H = NULL;
H = new realtype [p.NEQ2];
for (int ii = 0; ii < p.NEQ2; ii++) {
H[ii] = 0.0;
}
buildHamiltonian(H, p.energies, V, &p);
// add Hamiltonian to p
p.H.resize(p.NEQ2);
for (int ii = 0; ii < p.NEQ2; ii++) {
p.H[ii] = H[ii];
}
// create sparse version of H
p.H_sp.resize(p.NEQ2);
p.H_cols.resize(p.NEQ2);
p.H_rowind.resize(p.NEQ2 + 1);
int job [6] = {0, 0, 0, 2, p.NEQ2, 1};
int info = 0;
mkl_ddnscsr(&job[0], &(p.NEQ), &(p.NEQ), &(p.H)[0], &(p.NEQ), &(p.H_sp)[0],
&(p.H_cols)[0], &(p.H_rowind)[0], &info);
//// SET UP CVODE VARIABLES
#ifdef DEBUG
std::cout << "\nCreating N_Vectors.\n";
if (p.wavefunction) {
std::cout << "\nProblem size is " << 2*p.NEQ << " elements.\n";
}
else {
std::cout << "\nProblem size is " << 2*p.NEQ2 << " elements.\n";
}
#endif
// Creates N_Vector y with initial populations which will be used by CVode//
if (p.wavefunction) {
y = N_VMake_Serial(2*p.NEQ, wavefunction);
}
else {
y = N_VMake_Serial(2*p.NEQ2, dm);
}
// put in t = 0 information
if (! p.wavefunction) {
updateDM(y, dmt, 0, &p);
}
else {
updateWfn(y, wfnt, 0, &p);
}
// the vector yout has the same dimensions as y
yout = N_VClone(y);
#ifdef DEBUG
realImaginary = fopen("real_imaginary.out", "w");
#endif
// Make plot files
makePlots(outs, &p);
// only do propagation if not just making plots
if (! p.justPlots) {
// Make outputs independent of time propagation
computeGeneralOutputs(outs, &p);
// create CVode object
// this is a stiff problem, I guess?
#ifdef DEBUG
std::cout << "\nCreating cvode_mem object.\n";
#endif
cvode_mem = CVodeCreate(CV_BDF, CV_NEWTON);
flag = CVodeSetUserData(cvode_mem, (void *) &p);
#ifdef DEBUG
std::cout << "\nInitializing CVode solver.\n";
#endif
// initialize CVode solver //
if (p.wavefunction) {
//flag = CVodeInit(cvode_mem, &RHS_WFN, t0, y);
flag = CVodeInit(cvode_mem, &RHS_WFN_SPARSE, t0, y);
}
else {
if (p.kinetic) {
flag = CVodeInit(cvode_mem, &RHS_DM_RELAX, t0, y);
}
else if (p.rta) {
flag = CVodeInit(cvode_mem, &RHS_DM_RTA, t0, y);
//flag = CVodeInit(cvode_mem, &RHS_DM_RTA_BLAS, t0, y);
}
else if (p.dephasing) {
flag = CVodeInit(cvode_mem, &RHS_DM_dephasing, t0, y);
}
else {
//flag = CVodeInit(cvode_mem, &RHS_DM, t0, y);
flag = CVodeInit(cvode_mem, &RHS_DM_BLAS, t0, y);
}
}
#ifdef DEBUG
std::cout << "\nSpecifying integration tolerances.\n";
#endif
// specify integration tolerances //
flag = CVodeSStolerances(cvode_mem, p.reltol, p.abstol);
#ifdef DEBUG
std::cout << "\nAttaching linear solver module.\n";
#endif
// attach linear solver module //
if (p.wavefunction) {
flag = CVDense(cvode_mem, 2*p.NEQ);
}
else {
// Diagonal approximation to the Jacobian saves memory for large systems
flag = CVDiag(cvode_mem);
}
//// CVODE TIME PROPAGATION
#ifdef DEBUG
std::cout << "\nAdvancing the solution in time.\n";
#endif
for (int ii = 1; ii <= p.numsteps; ii++) {
t = (p.tout*((double) ii)/((double) p.numsteps));
flag = CVode(cvode_mem, t, yout, &tret, 1);
#ifdef DEBUGf
std::cout << std::endl << "CVode flag at step " << ii << ": " << flag << std::endl;
#endif
if ((ii % (p.numsteps/p.numOutputSteps) == 0) || (ii == p.numsteps)) {
// show progress in stdout
if (p.progressStdout) {
fprintf(stdout, "\r%-.2lf percent done", ((double)ii/((double)p.numsteps))*100);
fflush(stdout);
}
// show progress in a file
if (p.progressFile) {
std::ofstream progressFile("progress.tmp");
progressFile << ((double)ii/((double)p.numsteps))*100 << " percent done." << std::endl;
progressFile.close();
}
if (p.wavefunction) {
updateWfn(yout, wfnt, ii*p.numOutputSteps/p.numsteps, &p);
}
else {
updateDM(yout, dmt, ii*p.numOutputSteps/p.numsteps, &p);
}
}
}
#ifdef DEBUG
fclose(realImaginary);
#endif
//// MAKE FINAL OUTPUTS
// finalize log file //
time(&endRun);
currentTime = localtime(&endRun);
if (isOutput(outs, "log.out")) {
fprintf(log, "Final status of 'flag' variable: %d\n\n", flag);
fprintf(log, "Run ended at %s\n", asctime(currentTime));
fprintf(log, "Run took %.3g seconds.\n", difftime(endRun, startRun));
fclose(log); // note that the log file is opened after variable declaration
}
if (p.progressStdout) {
printf("\nRun took %.3g seconds.\n", difftime(endRun, startRun));
}
// Compute density outputs.
#ifdef DEBUG
std::cout << "Computing outputs..." << std::endl;
#endif
if (p.wavefunction) {
computeWfnOutput(wfnt, outs, &p);
}
else {
computeDMOutput(dmt, outs, &p);
}
#ifdef DEBUG
std::cout << "done computing outputs" << std::endl;
#endif
// do analytical propagation
if (p.analytical && (! p.bridge_on)) {
computeAnalyticOutputs(outs, &p);
}
}
//// CLEAN UP
#ifdef DEBUG
fprintf(stdout, "Deallocating N_Vectors.\n");
#endif
// deallocate memory for N_Vectors //
N_VDestroy_Serial(y);
N_VDestroy_Serial(yout);
#ifdef DEBUG
fprintf(stdout, "Freeing CVode memory.\n");
#endif
// free solver memory //
CVodeFree(&cvode_mem);
#ifdef DEBUG
fprintf(stdout, "Freeing memory in main.\n");
#endif
// delete all these guys
delete [] tkprob;
delete [] tlprob;
delete [] tcprob;
delete [] tbprob;
for (int ii = 0; ii <= p.numOutputSteps; ii++) {
delete [] allprob[ii];
}
delete [] allprob;
delete [] k_pops;
delete [] c_pops;
delete [] b_pops;
delete [] l_pops;
if (p.bridge_on) {
delete [] Vbridge;
}
else {
delete [] Vnobridge;
}
delete [] k_energies;
delete [] c_energies;
delete [] b_energies;
delete [] l_energies;
delete [] wavefunction;
delete [] H;
for (int ii = 0; ii < p.NEQ; ii++) {
delete [] V[ii];
}
delete [] V;
if (p.wavefunction) {
delete [] wfnt;
}
else {
delete [] dm;
delete [] dmt;
}
delete [] times;
delete [] qd_est;
delete [] qd_est_diag;
std::cout << "whoo" << std::endl;
return 0;
}
void Ida::initialize()
{
_properties = dynamic_cast<ISystemProperties*>(_system);
_continuous_system = dynamic_cast<IContinuous*>(_system);
_event_system = dynamic_cast<IEvent*>(_system);
_mixed_system = dynamic_cast<IMixedSystem*>(_system);
_time_system = dynamic_cast<ITime*>(_system);
IGlobalSettings* global_settings = dynamic_cast<ISolverSettings*>(_idasettings)->getGlobalSettings();
// Kennzeichnung, dass initialize()() (vor der Integration) aufgerufen wurde
_idid = 5000;
_tLastEvent = 0.0;
_event_n = 0;
SolverDefaultImplementation::initialize();
_dimStates = _continuous_system->getDimContinuousStates();
_dimZeroFunc = _event_system->getDimZeroFunc()+_event_system->getDimClock();
_dimAE = _continuous_system->getDimAE();
if(_dimAE>0)
_dimSys=_dimAE+ _dimStates;
else
_dimSys=_dimStates;
if (_dimStates <= 0)
{
_idid = -1;
throw std::invalid_argument("Ida::initialize()");
}
else
{
// Allocate state vectors, stages and temporary arrays
/*if (_z)
delete[] _z;
if (_zInit)
delete[] _zInit;
if (_zWrite)
delete[] _zWrite;*/
if (_y)
delete[] _y;
if (_yInit)
delete[] _yInit;
if (_yWrite)
delete[] _yWrite;
if (_ypWrite)
delete[] _ypWrite;
if (_yp)
delete[] _yp;
if (_dae_res)
delete[] _dae_res;
if (_zeroSign)
delete[] _zeroSign;
if (_absTol)
delete[] _absTol;
if(_delta)
delete [] _delta;
if(_deltaInv)
delete [] _deltaInv;
if(_ysave)
delete [] _ysave;
_y = new double[_dimSys];
_yp = new double[_dimSys];
_yInit = new double[_dimSys];
_yWrite = new double[_dimSys];
_ypWrite = new double[_dimSys];
_dae_res = new double[_dimSys];
/*
_z = new double[_dimSys];
_zInit = new double[_dimSys];
_zWrite = new double[_dimSys];
*/
_zeroSign = new int[_dimZeroFunc];
_absTol = new double[_dimSys];
_delta =new double[_dimSys];
_deltaInv =new double[_dimSys];
_ysave =new double[_dimSys];
memset(_y, 0, _dimSys * sizeof(double));
memset(_yp, 0, _dimSys * sizeof(double));
memset(_yInit, 0, _dimSys * sizeof(double));
memset(_ysave, 0, _dimSys * sizeof(double));
std::fill_n(_absTol, _dimSys, 1.0);
// Counter initialisieren
_outStps = 0;
if (_idasettings->getDenseOutput())
{
// Ausgabeschrittweite
_hOut = global_settings->gethOutput();
}
// Allocate memory for the solver
_idaMem = IDACreate();
if (check_flag((void*) _idaMem, "IDACreate", 0))
{
_idid = -5;
throw std::invalid_argument(/*_idid,_tCurrent,*/"Ida::initialize()");
}
//
// Make Ida ready for integration
//
// Set initial values for IDA
//_continuous_system->evaluateAll(IContinuous::CONTINUOUS);
_continuous_system->getContinuousStates(_yInit);
memcpy(_y, _yInit, _dimStates * sizeof(double));
if(_dimAE>0)
{
_mixed_system->getAlgebraicDAEVars(_yInit+_dimStates);
memcpy(_y+_dimStates, _yInit+_dimStates, _dimAE * sizeof(double));
_continuous_system->getContinuousStates(_yp);
}
// Get nominal values
_continuous_system->getNominalStates(_absTol);
for (int i = 0; i < _dimStates; i++)
_absTol[i] = dynamic_cast<ISolverSettings*>(_idasettings)->getATol();
_CV_y0 = N_VMake_Serial(_dimSys, _yInit);
_CV_y = N_VMake_Serial(_dimSys, _y);
_CV_yp = N_VMake_Serial(_dimSys, _yp);
_CV_yWrite = N_VMake_Serial(_dimSys, _yWrite);
_CV_ypWrite = N_VMake_Serial(_dimSys, _ypWrite);
_CV_absTol = N_VMake_Serial(_dimSys, _absTol);
if (check_flag((void*) _CV_y0, "N_VMake_Serial", 0))
{
_idid = -5;
throw std::invalid_argument("Ida::initialize()");
}
//is already initialized: calcFunction(_tCurrent, NV_DATA_S(_CV_y0), NV_DATA_S(_CV_yp),NV_DATA_S(_CV_yp));
// Initialize Ida (Initial values are required)
_idid = IDAInit(_idaMem, rhsFunctionCB, _tCurrent, _CV_y0, _CV_yp);
if (_idid < 0)
{
_idid = -5;
throw std::invalid_argument("Ida::initialize()");
}
_idid = IDASetErrHandlerFn(_idaMem, errOutputIDA, _data);
if (_idid < 0)
throw std::invalid_argument("IDA::initialize()");
// Set Tolerances
_idid = IDASVtolerances(_idaMem, dynamic_cast<ISolverSettings*>(_idasettings)->getRTol(), _CV_absTol); // RTOL and ATOL
if (_idid < 0)
throw std::invalid_argument("IDA::initialize()");
// Set the pointer to user-defined data
_idid = IDASetUserData(_idaMem, _data);
if (_idid < 0)
throw std::invalid_argument("IDA::initialize()");
_idid = IDASetInitStep(_idaMem, 1e-6); // INITIAL STEPSIZE
if (_idid < 0)
throw std::invalid_argument("Ida::initialize()");
_idid = IDASetMaxStep(_idaMem, global_settings->getEndTime() / 10.0); // MAXIMUM STEPSIZE
if (_idid < 0)
throw std::invalid_argument("IDA::initialize()");
_idid = IDASetMaxNonlinIters(_idaMem, 5); // Max number of iterations
if (_idid < 0)
throw std::invalid_argument("IDA::initialize()");
_idid = IDASetMaxErrTestFails(_idaMem, 100);
if (_idid < 0)
throw std::invalid_argument("IDA::initialize()");
_idid = IDASetMaxNumSteps(_idaMem, 1e3); // Max Number of steps
if (_idid < 0)
throw std::invalid_argument(/*_idid,_tCurrent,*/"IDA::initialize()");
// Initialize linear solver
_idid = IDADense(_idaMem, _dimSys);
if (_idid < 0)
throw std::invalid_argument("IDA::initialize()");
if(_dimAE>0)
{
_idid = IDASetSuppressAlg(_idaMem, TRUE);
double* tmp = new double[_dimSys];
std::fill_n(tmp, _dimStates, 1.0);
std::fill_n(tmp+_dimStates, _dimAE, 0.0);
_idid = IDASetId(_idaMem, N_VMake_Serial(_dimSys,tmp));
delete [] tmp;
if (_idid < 0)
throw std::invalid_argument("IDA::initialize()");
}
// Use own jacobian matrix
//_idid = CVDlsSetDenseJacFn(_idaMem, &jacobianFunctionCB);
//if (_idid < 0)
// throw std::invalid_argument("IDA::initialize()");
if (_dimZeroFunc)
{
_idid = IDARootInit(_idaMem, _dimZeroFunc, &zeroFunctionCB);
memset(_zeroSign, 0, _dimZeroFunc * sizeof(int));
_idid = IDASetRootDirection(_idaMem, _zeroSign);
if (_idid < 0)
throw std::invalid_argument(/*_idid,_tCurrent,*/"IDA::initialize()");
memset(_zeroSign, -1, _dimZeroFunc * sizeof(int));
memset(_zeroVal, -1, _dimZeroFunc * sizeof(int));
}
_ida_initialized = true;
//
// IDA is ready for integration
//
// BOOST_LOG_SEV(ida_lg::get(), ida_info) << "IDA initialized";
}
}
void CvodeSolver::initialize(const double &pVoiStart,
const int &pRatesStatesCount, double *pConstants,
double *pRates, double *pStates,
double *pAlgebraic,
ComputeRatesFunction pComputeRates)
{
if (!mSolver) {
// Retrieve some of the CVODE properties
double maximumStep = MaximumStepDefaultValue;
int maximumNumberOfSteps = MaximumNumberOfStepsDefaultValue;
QString integrationMethod = IntegrationMethodDefaultValue;
QString iterationType = IterationTypeDefaultValue;
QString linearSolver = LinearSolverDefaultValue;
QString preconditioner = PreconditionerDefaultValue;
int upperHalfBandwidth = UpperHalfBandwidthDefaultValue;
int lowerHalfBandwidth = LowerHalfBandwidthDefaultValue;
double relativeTolerance = RelativeToleranceDefaultValue;
double absoluteTolerance = AbsoluteToleranceDefaultValue;
if (mProperties.contains(MaximumStepId)) {
maximumStep = mProperties.value(MaximumStepId).toDouble();
} else {
emit error(QObject::tr("the 'maximum step' property value could not be retrieved"));
return;
}
if (mProperties.contains(MaximumNumberOfStepsId)) {
maximumNumberOfSteps = mProperties.value(MaximumNumberOfStepsId).toInt();
} else {
emit error(QObject::tr("the 'maximum number of steps' property value could not be retrieved"));
return;
}
if (mProperties.contains(IntegrationMethodId)) {
integrationMethod = mProperties.value(IntegrationMethodId).toString();
} else {
emit error(QObject::tr("the 'integration method' property value could not be retrieved"));
return;
}
if (mProperties.contains(IterationTypeId)) {
iterationType = mProperties.value(IterationTypeId).toString();
if (!iterationType.compare(NewtonIteration)) {
// We are dealing with a Newton iteration, so retrieve and check
// its linear solver
if (mProperties.contains(LinearSolverId)) {
linearSolver = mProperties.value(LinearSolverId).toString();
bool needUpperAndLowerHalfBandwidths = false;
if ( !linearSolver.compare(DenseLinearSolver)
|| !linearSolver.compare(DiagonalLinearSolver)) {
// We are dealing with a dense/diagonal linear solver,
// so nothing more to do
} else if (!linearSolver.compare(BandedLinearSolver)) {
// We are dealing with a banded linear solver, so we
// need both an upper and a lower half bandwidth
needUpperAndLowerHalfBandwidths = true;
} else {
// We are dealing with a GMRES/Bi-CGStab/TFQMR linear
// solver, so retrieve and check its preconditioner
if (mProperties.contains(PreconditionerId)) {
preconditioner = mProperties.value(PreconditionerId).toString();
} else {
emit error(QObject::tr("the 'preconditioner' property value could not be retrieved"));
return;
}
if (!preconditioner.compare(BandedPreconditioner)) {
// We are dealing with a banded preconditioner, so
// we need both an upper and a lower half bandwidth
needUpperAndLowerHalfBandwidths = true;
}
}
if (needUpperAndLowerHalfBandwidths) {
if (mProperties.contains(UpperHalfBandwidthId)) {
upperHalfBandwidth = mProperties.value(UpperHalfBandwidthId).toInt();
if ( (upperHalfBandwidth < 0)
|| (upperHalfBandwidth >= pRatesStatesCount)) {
emit error(QObject::tr("the 'upper half-bandwidth' property must have a value between 0 and %1").arg(pRatesStatesCount-1));
return;
}
} else {
emit error(QObject::tr("the 'upper half-bandwidth' property value could not be retrieved"));
return;
}
if (mProperties.contains(LowerHalfBandwidthId)) {
lowerHalfBandwidth = mProperties.value(LowerHalfBandwidthId).toInt();
if ( (lowerHalfBandwidth < 0)
|| (lowerHalfBandwidth >= pRatesStatesCount)) {
emit error(QObject::tr("the 'lower half-bandwidth' property must have a value between 0 and %1").arg(pRatesStatesCount-1));
return;
}
} else {
emit error(QObject::tr("the 'lower half-bandwidth' property value could not be retrieved"));
return;
}
}
} else {
emit error(QObject::tr("the 'linear solver' property value could not be retrieved"));
return;
}
}
} else {
emit error(QObject::tr("the 'iteration type' property value could not be retrieved"));
return;
}
if (mProperties.contains(RelativeToleranceId)) {
relativeTolerance = mProperties.value(RelativeToleranceId).toDouble();
if (relativeTolerance < 0) {
emit error(QObject::tr("the 'relative tolerance' property must have a value greater than or equal to 0"));
return;
}
} else {
emit error(QObject::tr("the 'relative tolerance' property value could not be retrieved"));
return;
}
if (mProperties.contains(AbsoluteToleranceId)) {
absoluteTolerance = mProperties.value(AbsoluteToleranceId).toDouble();
if (absoluteTolerance < 0) {
emit error(QObject::tr("the 'absolute tolerance' property must have a value greater than or equal to 0"));
return;
}
} else {
emit error(QObject::tr("the 'absolute tolerance' property value could not be retrieved"));
return;
}
if (mProperties.contains(InterpolateSolutionId)) {
mInterpolateSolution = mProperties.value(InterpolateSolutionId).toBool();
} else {
emit error(QObject::tr("the 'interpolate solution' property value could not be retrieved"));
return;
}
// Initialise the ODE solver itself
OpenCOR::Solver::OdeSolver::initialize(pVoiStart, pRatesStatesCount,
pConstants, pRates, pStates,
pAlgebraic, pComputeRates);
// Create the states vector
mStatesVector = N_VMake_Serial(pRatesStatesCount, pStates);
// Create the CVODE solver
bool newtonIteration = !iterationType.compare(NewtonIteration);
mSolver = CVodeCreate(!integrationMethod.compare(BdfMethod)?CV_BDF:CV_ADAMS,
newtonIteration?CV_NEWTON:CV_FUNCTIONAL);
// Use our own error handler
CVodeSetErrHandlerFn(mSolver, errorHandler, this);
// Initialise the CVODE solver
CVodeInit(mSolver, rhsFunction, pVoiStart, mStatesVector);
// Set some user data
mUserData = new CvodeSolverUserData(pConstants, pAlgebraic,
pComputeRates);
CVodeSetUserData(mSolver, mUserData);
// Set the maximum step
CVodeSetMaxStep(mSolver, maximumStep);
// Set the maximum number of steps
CVodeSetMaxNumSteps(mSolver, maximumNumberOfSteps);
// Set the linear solver, if needed
if (newtonIteration) {
if (!linearSolver.compare(DenseLinearSolver)) {
CVDense(mSolver, pRatesStatesCount);
} else if (!linearSolver.compare(BandedLinearSolver)) {
CVBand(mSolver, pRatesStatesCount, upperHalfBandwidth, lowerHalfBandwidth);
} else if (!linearSolver.compare(DiagonalLinearSolver)) {
CVDiag(mSolver);
} else {
// We are dealing with a GMRES/Bi-CGStab/TFQMR linear solver
if (!preconditioner.compare(BandedPreconditioner)) {
if (!linearSolver.compare(GmresLinearSolver))
CVSpgmr(mSolver, PREC_LEFT, 0);
else if (!linearSolver.compare(BiCgStabLinearSolver))
CVSpbcg(mSolver, PREC_LEFT, 0);
else
CVSptfqmr(mSolver, PREC_LEFT, 0);
CVBandPrecInit(mSolver, pRatesStatesCount, upperHalfBandwidth, lowerHalfBandwidth);
} else {
if (!linearSolver.compare(GmresLinearSolver))
CVSpgmr(mSolver, PREC_NONE, 0);
else if (!linearSolver.compare(BiCgStabLinearSolver))
CVSpbcg(mSolver, PREC_NONE, 0);
else
CVSptfqmr(mSolver, PREC_NONE, 0);
}
}
}
// Set the relative and absolute tolerances
CVodeSStolerances(mSolver, relativeTolerance, absoluteTolerance);
} else {
// Reinitialise the CVODE object
CVodeReInit(mSolver, pVoiStart, mStatesVector);
}
}
int cvode_init(solver_props *props){
assert(props->statesize > 0);
cvode_mem *mem = (cvode_mem*) malloc(props->num_models*sizeof(cvode_mem));
unsigned int modelid;
props->mem = mem;
for(modelid=0; modelid<props->num_models; modelid++){
// Set location to store the value of the next states
mem[modelid].next_states = &(props->next_states[modelid*props->statesize]);
mem[modelid].props = props;
// Set the modelid on a per memory structure basis
mem[modelid].modelid = modelid;
// Create intial value vector
// This is done to avoid having the change the internal indexing within the flows and for the output_buffer
mem[modelid].y0 = N_VMake_Serial(props->statesize, mem[modelid].next_states);
// Create data structure for solver
// mem[modelid].cvmem = CVodeCreate(CV_BDF, CV_NEWTON);
mem[modelid].cvmem = CVodeCreate(props->cvode.lmm, props->cvode.iter);
// Initialize CVODE
if(CVodeInit(mem[modelid].cvmem, user_fun_wrapper, props->starttime, mem[modelid].y0) != CV_SUCCESS){
PRINTF( "Couldn't initialize CVODE");
}
// Set CVODE error handler
if(CVodeSetErrHandlerFn(mem[modelid].cvmem, cvode_err_handler, mem)){
PRINTF( "Couldn't set CVODE error handler");
}
// Set solver tolerances
if(CVodeSStolerances(mem[modelid].cvmem, props->reltol, props->abstol) != CV_SUCCESS){
PRINTF( "Could not set CVODE tolerances");
}
// Set maximum order
if(CVodeSetMaxOrd(mem[modelid].cvmem, props->cvode.max_order) != CV_SUCCESS) {
PRINTF( "Could not set CVODE maximum order");
}
// Set linear solver
switch (props->cvode.solv) {
case CVODE_DENSE:
if(CVDense(mem[modelid].cvmem, mem[modelid].props->statesize) != CV_SUCCESS){
PRINTF( "Could not set CVODE DENSE linear solver");
}
break;
case CVODE_DIAG:
if(CVDiag(mem[modelid].cvmem) != CV_SUCCESS){
PRINTF( "Could not set CVODE DIAG linear solver");
}
break;
case CVODE_BAND:
if(CVBand(mem[modelid].cvmem, mem[modelid].props->statesize, mem[modelid].props->cvode.upperhalfbw, mem[modelid].props->cvode.lowerhalfbw) != CV_SUCCESS){
PRINTF( "Could not set CVODE BAND linear solver");
}
break;
default:
PRINTF( "No valid CVODE solver passed");
}
// Set user data to contain pointer to memory structure for use in model_flows
if(CVodeSetUserData(mem[modelid].cvmem, &mem[modelid]) != CV_SUCCESS){
PRINTF( "CVODE failed to initialize user data");
}
}
return 0;
}
bool kinsol_solve(void) {
double fnormtol;
N_Vector y, scale, constraints;
int mset, flag;
void *kmem;
y = scale = constraints = NULL;
kmem = NULL;
/* Create vectors for solution, scales, and constraints */
y = N_VMake_Serial(nvariables, variables);
if (y == NULL) goto cleanup;
scale = N_VNew_Serial(nvariables);
if (scale == NULL) goto cleanup;
constraints = N_VNew_Serial(nvariables);
if (constraints == NULL) goto cleanup;
/* Initialize and allocate memory for KINSOL */
kmem = KINCreate();
if (kmem == NULL) goto cleanup;
flag = KINInit(kmem, _f, y);
if (flag < 0) goto cleanup;
// This constrains metabolites >= 0
N_VConst_Serial(1.0, constraints);
flag = KINSetConstraints(kmem, constraints);
if (flag < 0) goto cleanup;
fnormtol = ARGS.ABSTOL;
flag = KINSetFuncNormTol(kmem, fnormtol);
if (flag < 0) goto cleanup;
//scsteptol = ARGS.RELTOL;
//flag = KINSetScaledStepTol(kmem, scsteptol);
//if (flag < 0) goto cleanup;
/* Attach dense linear solver */
flag = KINDense(kmem, nvariables);
if (flag < 0) goto cleanup;
flag = KINDlsSetDenseJacFn(kmem, _dfdy);
if (flag < 0) goto cleanup;
/* Indicate exact Newton */
//This makes sure that the user-supplied Jacobian gets evaluated onevery step.
mset = 1;
flag = KINSetMaxSetupCalls(kmem, mset);
if (flag < 0) goto cleanup;
/* Initial guess is the intial variable concentrations */
/* Call KINSol to solve problem */
N_VConst_Serial(1.0,scale);
flag = KINSol(kmem, /* KINSol memory block */
y, /* initial guess on input; solution vector */
KIN_NONE, /* basic Newton iteration */
scale, /* scaling vector, for the variable cc */
scale); /* scaling vector for function values fval */
if((ARGS.MODE != ABC) and (ARGS.MODE != ABCSIM) and (ARGS.MODE != Prior))
OUT_nums();
if (flag < 0) goto cleanup;
N_VDestroy_Serial(y);
N_VDestroy_Serial(scale);
N_VDestroy_Serial(constraints);
KINFree(&kmem);
return true;
cleanup:
error("Could not integrate!\n");
if (y!=NULL) N_VDestroy_Serial(y);
if (scale!=NULL) N_VDestroy_Serial(scale);
if (constraints!=NULL) N_VDestroy_Serial(constraints);
if (kmem!=NULL) KINFree(&kmem);
return false;
}
void CvodeSolver::initialize(const double &pVoiStart, const int &pStatesCount,
double *pConstants, double *pStates,
double *pRates, double *pAlgebraic,
ComputeRatesFunction pComputeRates)
{
if (!mSolver) {
// Initialise the ODE solver itself
OpenCOR::CoreSolver::CoreOdeSolver::initialize(pVoiStart, pStatesCount,
pConstants, pStates,
pRates, pAlgebraic,
pComputeRates);
// Retrieve some of the CVODE properties
if (mProperties.contains(MaximumStepProperty)) {
mMaximumStep = mProperties.value(MaximumStepProperty).toDouble();
} else {
emit error(QObject::tr("the 'maximum step' property value could not be retrieved"));
return;
}
if (mProperties.contains(MaximumNumberOfStepsProperty)) {
mMaximumNumberOfSteps = mProperties.value(MaximumNumberOfStepsProperty).toInt();
} else {
emit error(QObject::tr("the 'maximum number of steps' property value could not be retrieved"));
return;
}
if (mProperties.contains(RelativeToleranceProperty)) {
mRelativeTolerance = mProperties.value(RelativeToleranceProperty).toDouble();
} else {
emit error(QObject::tr("the 'relative tolerance' property value could not be retrieved"));
return;
}
if (mProperties.contains(AbsoluteToleranceProperty)) {
mAbsoluteTolerance = mProperties.value(AbsoluteToleranceProperty).toDouble();
} else {
emit error(QObject::tr("the 'absolute tolerance' property value could not be retrieved"));
return;
}
// Create the states vector
mStatesVector = N_VMake_Serial(pStatesCount, pStates);
// Create the CVODE solver
mSolver = CVodeCreate(CV_BDF, CV_NEWTON);
// Use our own error handler
CVodeSetErrHandlerFn(mSolver, errorHandler, this);
// Initialise the CVODE solver
CVodeInit(mSolver, rhsFunction, pVoiStart, mStatesVector);
// Set some user data
delete mUserData; // Just in case the solver got initialised before
mUserData = new CvodeSolverUserData(pConstants, pAlgebraic,
pComputeRates);
CVodeSetUserData(mSolver, mUserData);
// Set the linear solver
CVDense(mSolver, pStatesCount);
// Set the maximum step
CVodeSetMaxStep(mSolver, mMaximumStep);
// Set the maximum number of steps
CVodeSetMaxNumSteps(mSolver, mMaximumNumberOfSteps);
// Set the relative and absolute tolerances
CVodeSStolerances(mSolver, mRelativeTolerance, mAbsoluteTolerance);
} else {
// Reinitialise the CVODE object
CVodeReInit(mSolver, pVoiStart, mStatesVector);
}
}
