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;
}
cMKLSolver::cMKLSolver(MatrixXXC &Amat) {
// Amat should be column major (the default for Eigen) as that is what MKL expects
if (Amat.IsRowMajor) {
fatal_error("Supplied dense matrix must be column major!");
}
std::cout << "<SOLVER> initialising the MKL solver..." << std::endl;
std::cout << "<SOLVER> storing A matrix in sparse format..." << std::endl;
// size of A
MKL_INT nrows = Amat.rows();
MKL_INT ncols = Amat.cols();
size = nrows;
// calculate the number of non zeros (eigen matrix is column major)
MKL_INT nnz = 0;
for (MKL_INT j = 0; j < ncols; j++) {
for (MKL_INT i = 0; i < nrows; i++) {
if (Amat(i, j) != 0) nnz++;
}
}
// define the job for converting to CSR
MKL_INT job[8];
job[0] = 0; // convert from dense to sparse
job[1] = 0; // zero based indexing for A matrix
job[2] = 1; // one based indexing for CSR matrix (apparently required for gmres!)
job[3] = 2; // adns is whole matrix
job[4] = nnz; // maximum number of non zeros allowed
job[5] = 1; // fill all three CSR arrays
// other parameters
MKL_INT lda = nrows;
MKL_INT info;
// pointer to data
double *adns = Amat.data();
// allocate CSR arrays for A
Acsr = new double[nnz];
Aj = new MKL_INT[nnz];
Ai = new MKL_INT[nrows + 1];
// convert to MKL CSR format
mkl_ddnscsr(job, &nrows, &ncols, adns, &lda, Acsr, Aj, Ai, &info);
if (info != 0) {
fatal_error("conversion to CSR matrix failed!");
}
std::cout << "<SOLVER> computing preconditioner..." << std::endl;
// set up the preconditioner
MKL_INT ipar[128];
ipar[1] = 6; // output of error messages to the screen,
ipar[5] = 1; // allow output of errors,
ipar[6] = 1; // output warn messages if any and continue
ipar[30] = 0; // abort DCSRILUT calculations if routine meets zero diagonal element.
double dpar[128];
dpar[30] = 1.e-5;
// ilut preconditioner parameters
double tol = 1.e-5;
MKL_INT maxfil = 60;
// allocate storage for preconditioner
MKL_INT ilut_size = (2 * maxfil + 1) * size - maxfil * (maxfil + 1) + 1;
bilut = new double[ilut_size];
ibilut = new MKL_INT[size + 1];
jbilut = new MKL_INT[ilut_size];
// compute preconditioner
MKL_INT ierr;
dcsrilut(&size, Acsr, Ai, Aj, bilut, ibilut, jbilut, &tol, &maxfil, ipar, dpar, &ierr);
if (ierr != 0) {
std::ostringstream msgstream;
msgstream << "<SOLVER> Error: computation of preconditioner failed (error code " << ierr << ")!";
fatal_error(msgstream.str());
}
// gmres parameters
gmres_restarts = 20; // how often to restart gmres
gmres_relative_tol = 0.0;
gmres_absolute_tol = 1.e-8; // for comparison with VCL
// allocate workspace for gmres
MKL_INT tmpsize = ((2 * gmres_restarts + 1) * size + gmres_restarts * (gmres_restarts + 9) / 2 + 1);
gmres_tmp = new double[tmpsize];
gmres_trvec = new double[size];
}