From 2748ca80d5bc53d19e2344a47aea9f01618fa4c9 Mon Sep 17 00:00:00 2001 From: Stefanie Guenther Date: Fri, 20 Jun 2025 16:46:39 -0700 Subject: [PATCH 1/8] Write system and control Hamiltonian in separate files. --- include/hamiltonianfilereader.hpp | 9 ++++-- include/mastereq.hpp | 8 +++-- quandary.py | 53 ++++++++++++++++++------------- src/hamiltonianfilereader.cpp | 17 ++++++---- src/main.cpp | 7 ++-- src/mastereq.cpp | 11 ++++--- 6 files changed, 63 insertions(+), 42 deletions(-) diff --git a/include/hamiltonianfilereader.hpp b/include/hamiltonianfilereader.hpp index 06aaf6c6..3ead3a1d 100644 --- a/include/hamiltonianfilereader.hpp +++ b/include/hamiltonianfilereader.hpp @@ -20,8 +20,10 @@ class HamiltonianFileReader{ LindbladType lindbladtype; ///< Type of solver (Lindblad vs Schroedinger) int dim_rho; ///< Dimension of the Hilbert space (N) - std::string hamiltonian_file; ///< Filename for Hamiltonian data ('none' if not used) + std::string hamiltonian_file_Hsys; ///< Filename for system Hamiltonian data ('none' if not used) + std::string hamiltonian_file_Hc; ///< Filename for control Hamiltonian data ('none' if not used) int mpirank_world; ///< Rank of global MPI communicator + int mpisize_world; ///< Rank of global MPI communicator bool quietmode; ///< Flag for quiet mode operation public: @@ -30,12 +32,13 @@ class HamiltonianFileReader{ /** * @brief Constructor with Hamiltonian file specification. * - * @param hamiltonian_file_ Path to file containing Hamiltonian data + * @param hamiltonian_file_Hsys Path to file containing system Hamiltonian data + * @param hamiltonian_file_Hc Path to file containing control Hamiltonian data * @param lindbladtype_ Type of solver (Lindblad or Schroedinger) * @param dim_rho_ Dimension of the Hilbert space * @param quietmode_ Flag for quiet operation */ - HamiltonianFileReader(std::string hamiltonian_file_, LindbladType lindbladtype_, int dim_rho_, bool quietmode_); + HamiltonianFileReader(std::string hamiltonian_file_Hsys, std::string hamiltonian_file_Hc, LindbladType lindbladtype_, int dim_rho_, bool quietmode_); ~HamiltonianFileReader(); diff --git a/include/mastereq.hpp b/include/mastereq.hpp index 83103193..20585154 100644 --- a/include/mastereq.hpp +++ b/include/mastereq.hpp @@ -115,7 +115,8 @@ class MasterEq{ IS isu, isv; ///< Vector strides for accessing real and imaginary parts u=Re(x), v=Im(x) Vec aux; ///< Auxiliary vector for computations bool quietmode; ///< Flag for quiet mode operation - std::string hamiltonian_file; ///< Filename if a custom Hamiltonian is read from file ('none' if standard Hamiltonian is used) + std::string hamiltonian_file_Hsys; ///< Filename if a custom system Hamiltonian is read from file ('none' if standard Hamiltonian is used) + std::string hamiltonian_file_Hc; ///< Filename if a custom control Hamiltonians are read from file ('none' if standard Hamiltonian is used) public: std::vector nlevels; ///< Number of levels per oscillator @@ -137,10 +138,11 @@ class MasterEq{ * @param eta_ Frequency differences for rotating frame * @param lindbladtype_ Type of Lindblad operators to include * @param usematfree_ Flag to use matrix-free solver - * @param hamiltonian_file Filename for Hamiltonian data + * @param hamiltonian_file_Hsys Filename for Hamiltonian data + * @param hamiltonian_file_Hc Filename for Hamiltonian data * @param quietmode Flag for quiet operation (default: false) */ - MasterEq(const std::vector& nlevels, const std::vector& nessential, Oscillator** oscil_vec_, const std::vector& crosskerr_, const std::vector& Jkl_, const std::vector& eta_, LindbladType lindbladtype_, bool usematfree_, const std::string& hamiltonian_file, bool quietmode=false); + MasterEq(const std::vector& nlevels, const std::vector& nessential, Oscillator** oscil_vec_, const std::vector& crosskerr_, const std::vector& Jkl_, const std::vector& eta_, LindbladType lindbladtype_, bool usematfree_, const std::string& hamiltonian_file_Hsys, const std::string& hamiltonian_file_Hc, bool quietmode=false); ~MasterEq(); diff --git a/quandary.py b/quandary.py index 9549e002..954e0c6c 100644 --- a/quandary.py +++ b/quandary.py @@ -86,7 +86,8 @@ class Quandary: ------------------- _ninit : int # number of initial conditions that are propagated _lindblad_solver : bool # Flag to determine whether lindblad solver vs schroedinger solver - _hamiltonian_filename : str + _hamiltonian_filename_Hsys : str + _hamiltonian_filename_Hc : str _gatefilename : str _initstatefilename : str _initialstate : List[complex] = field(default_factory=list) @@ -159,7 +160,8 @@ class Quandary: # Internal configuration. Should not be changed by user. _ninit : int = -1 _lindblad_solver : bool = False - _hamiltonian_filename : str = "" + _hamiltonian_filename_Hsys : str = "" + _hamiltonian_filename_Hc : str = "" _gatefilename : str = "" _initstatefilename : str = "" _initialstate : List[complex] = field(default_factory=list) @@ -205,6 +207,7 @@ def __post_init__(self): self.initctrl_MHz = [10.0 for _ in range(len(self.Ne))] if len(self.Hsys) > 0 and not self.standardmodel: # User-provided Hamiltonian operators self.standardmodel=False + self.usematfree=False else: # Using standard Hamiltonian model. Set it up only if needed for computing dT or the carrier wave frequencies later self.standardmodel=True if len(self.targetstate) > 0: @@ -557,8 +560,9 @@ def __dump(self, *, pcof0=[], runtype="simulation", datadir="./run_dir"): # If not standard Hamiltonian model, write provided Hamiltonians to a file if not self.standardmodel: # Write non-standard Hamiltonians to file - self._hamiltonian_filename= "hamiltonian.dat" - with open(os.path.join(datadir, self._hamiltonian_filename), "w", newline='\n') as f: + # System Hamiltonian (complex) + self._hamiltonian_filename_Hsys= "hamiltonian_Hsys.dat" + with open(os.path.join(datadir, self._hamiltonian_filename_Hsys), "w", newline='\n') as f: f.write("# Hsys_real \n") Hsyslist = list(np.array(self.Hsys.real).flatten(order='F')) for value in Hsyslist: @@ -568,24 +572,26 @@ def __dump(self, *, pcof0=[], runtype="simulation", datadir="./run_dir"): for value in Hsyslist: f.write("{:20.13e}\n".format(value)) - # Write control Hamiltonians to file, if given (append to file) - for iosc in range(len(self.Ne)): - # Real part, if given - if len(self.Hc_re)>iosc and len(self.Hc_re[iosc])>0: - with open(os.path.join(datadir, self._hamiltonian_filename), "a", newline='\n') as f: - Hcrelist = list(np.array(self.Hc_re[iosc]).flatten(order='F')) - f.write("# Oscillator {:d} Hc_real \n".format(iosc)) - for value in Hcrelist: - f.write("{:20.13e}\n".format(value)) - # Imaginary part, if given - if len(self.Hc_im)>iosc and len(self.Hc_im[iosc])>0: - with open(os.path.join(datadir, self._hamiltonian_filename), "a", newline='\n') as f: - Hcimlist = list(np.array(self.Hc_im[iosc]).flatten(order='F')) - f.write("# Oscillator {:d} Hc_imag \n".format(iosc)) - for value in Hcimlist: - f.write("{:20.13e}\n".format(value)) + # Control Hamiltonians, if given + if len(self.Hc_re)>0 or len(self.Hc_im)>0: + self._hamiltonian_filename_Hc = "hamiltonian_Hc.dat" + for iosc in range(len(self.Ne)): + # Real part, if given + if len(self.Hc_re)>iosc and len(self.Hc_re[iosc])>0: + with open(os.path.join(datadir, self._hamiltonian_filename_Hc), "a", newline='\n') as f: + Hcrelist = list(np.array(self.Hc_re[iosc]).flatten(order='F')) + f.write("# Oscillator {:d} Hc_real \n".format(iosc)) + for value in Hcrelist: + f.write("{:20.13e}\n".format(value)) + # Imaginary part, if given + if len(self.Hc_im)>iosc and len(self.Hc_im[iosc])>0: + with open(os.path.join(datadir, self._hamiltonian_filename_Hc), "a", newline='\n') as f: + Hcimlist = list(np.array(self.Hc_im[iosc]).flatten(order='F')) + f.write("# Oscillator {:d} Hc_imag \n".format(iosc)) + for value in Hcimlist: + f.write("{:20.13e}\n".format(value)) if self.verbose: - print("Hamiltonian operators written to ", os.path.join(datadir, self._hamiltonian_filename)) + print("Hamiltonian operators written to ", os.path.join(datadir, self._hamiltonian_filename_Hsys), os.path.join(datadir, self._hamiltonian_filename_Hc)) # Initializing the control parameter vector 'pcof0' # 1. If the initial parameter vector (list) is given with the 'pcof0' argument, the list will be dumped to a file with name self.pcof0_filename := "pcof0.dat". @@ -712,7 +718,10 @@ def __dump(self, *, pcof0=[], runtype="simulation", datadir="./run_dir"): mystring += "linearsolver_type = gmres\n" mystring += "linearsolver_maxiter = 20\n" if not self.standardmodel: - mystring += "hamiltonian_file= "+str(self._hamiltonian_filename)+"\n" + if len(self._hamiltonian_filename_Hsys) > 0: + mystring += "hamiltonian_file_Hsys= "+str(self._hamiltonian_filename_Hsys)+"\n" + if len(self._hamiltonian_filename_Hc) > 0: + mystring += "hamiltonian_file_Hc= "+str(self._hamiltonian_filename_Hc)+"\n" mystring += "timestepper = "+str(self.timestepper)+ "\n" if self.rand_seed is not None and self.rand_seed >= 0: mystring += "rand_seed = "+str(int(self.rand_seed))+ "\n" diff --git a/src/hamiltonianfilereader.cpp b/src/hamiltonianfilereader.cpp index 9f7874e1..22ab6f72 100644 --- a/src/hamiltonianfilereader.cpp +++ b/src/hamiltonianfilereader.cpp @@ -4,13 +4,15 @@ HamiltonianFileReader::HamiltonianFileReader(){ } -HamiltonianFileReader::HamiltonianFileReader(std::string hamiltonian_file_, LindbladType lindbladtype_, int dim_rho_, bool quietmode_) { +HamiltonianFileReader::HamiltonianFileReader(std::string hamiltonian_file_Hsys_, std::string hamiltonian_file_Hc_, LindbladType lindbladtype_, int dim_rho_, bool quietmode_) { lindbladtype = lindbladtype_; dim_rho = dim_rho_; - hamiltonian_file = hamiltonian_file_; + hamiltonian_file_Hsys = hamiltonian_file_Hsys_; + hamiltonian_file_Hc = hamiltonian_file_Hc_; quietmode=quietmode_; MPI_Comm_rank(MPI_COMM_WORLD, &mpirank_world); + MPI_Comm_size(MPI_COMM_WORLD, &mpisize_world); } HamiltonianFileReader::~HamiltonianFileReader(){ @@ -38,7 +40,7 @@ void HamiltonianFileReader::receiveHsys(Mat& Bd, Mat& Ad){ std::string testheader = "# Hsys_real"; int success = 0; if (mpirank_world == 0) { - success = read_vector(hamiltonian_file.c_str(), vals.data(), nelems, quietmode, skiplines, testheader); + success = read_vector(hamiltonian_file_Hsys.c_str(), vals.data(), nelems, quietmode, skiplines, testheader); if (success != 1){ printf("# ERROR: Did not receive real system Hamiltonian.\n"); exit(1); @@ -81,7 +83,7 @@ void HamiltonianFileReader::receiveHsys(Mat& Bd, Mat& Ad){ testheader = "# Hsys_imag"; success = 0; if (mpirank_world == 0) { - success = read_vector(hamiltonian_file.c_str(), vals.data(), nelems, quietmode, skiplines, testheader); + success = read_vector(hamiltonian_file_Hsys.c_str(), vals.data(), nelems, quietmode, skiplines, testheader); if (success != 1){ printf("# ERROR: Did not receive imaginary system Hamiltonian.\n"); exit(1); @@ -125,6 +127,9 @@ void HamiltonianFileReader::receiveHc(int noscillators, std::vector& Ac_vec int success; std::string testheader; + + if (hamiltonian_file_Hc.compare("none") == 0 ) return; + // if (mpirank_world == 0) printf("Receiving control Hamiltonian terms...\n"); /* Get the dimensions right */ @@ -143,7 +148,7 @@ void HamiltonianFileReader::receiveHc(int noscillators, std::vector& Ac_vec std::vector vals (nelems); testheader = "# Oscillator " + std::to_string(k) + " Hc_real"; if (mpirank_world == 0) { - success = read_vector(hamiltonian_file.c_str(), vals.data(), nelems, quietmode, skiplines, testheader); + success = read_vector(hamiltonian_file_Hc.c_str(), vals.data(), nelems, quietmode, skiplines, testheader); if (success==1) skiplines += nelems+1; } MPI_Bcast(vals.data(), nelems, MPI_DOUBLE, 0, MPI_COMM_WORLD); @@ -185,7 +190,7 @@ void HamiltonianFileReader::receiveHc(int noscillators, std::vector& Ac_vec /* Read imaginary part from file */ testheader = "# Oscillator " + std::to_string(k) + " Hc_imag"; if (mpirank_world == 0) { - success = read_vector(hamiltonian_file.c_str(), vals.data(), nelems, quietmode, skiplines, testheader); + success = read_vector(hamiltonian_file_Hc.c_str(), vals.data(), nelems, quietmode, skiplines, testheader); if (success==1) skiplines += nelems+1; } MPI_Bcast(vals.data(), nelems, MPI_DOUBLE, 0, MPI_COMM_WORLD); diff --git a/src/main.cpp b/src/main.cpp index 3149a451..d68ea6ed 100644 --- a/src/main.cpp +++ b/src/main.cpp @@ -319,13 +319,14 @@ int main(int argc,char **argv) } } // Check if Hamiltonian should be read from file - std::string hamiltonian_file = config.GetStrParam("hamiltonian_file", "none", true, false); - if (hamiltonian_file.compare("none") != 0 && usematfree) { + std::string hamiltonian_file_Hsys = config.GetStrParam("hamiltonian_file_Hsys", "none", true, false); + std::string hamiltonian_file_Hc = config.GetStrParam("hamiltonian_file_Hc", "none", true, false); + if ((hamiltonian_file_Hsys.compare("none") != 0 ||hamiltonian_file_Hc.compare("none") != 0 ) && usematfree) { if (mpirank_world==0 && !quietmode) printf("# Warning: Matrix-free solver can not be used when Hamiltonian is read fromfile. Switching to sparse-matrix version.\n"); usematfree = false; } // Initialize Master equation - MasterEq* mastereq = new MasterEq(nlevels, nessential, oscil_vec, crosskerr, Jkl, eta, lindbladtype, usematfree, hamiltonian_file, quietmode); + MasterEq* mastereq = new MasterEq(nlevels, nessential, oscil_vec, crosskerr, Jkl, eta, lindbladtype, usematfree, hamiltonian_file_Hsys, hamiltonian_file_Hc, quietmode); /* Output */ diff --git a/src/mastereq.cpp b/src/mastereq.cpp index efb920c5..6b7f20f7 100644 --- a/src/mastereq.cpp +++ b/src/mastereq.cpp @@ -11,7 +11,7 @@ MasterEq::MasterEq(){ } -MasterEq::MasterEq(const std::vector& nlevels_, const std::vector& nessential_, Oscillator** oscil_vec_, const std::vector& crosskerr_, const std::vector& Jkl_, const std::vector& eta_, LindbladType lindbladtype_, bool usematfree_, const std::string& hamiltonian_file_, bool quietmode_) { +MasterEq::MasterEq(const std::vector& nlevels_, const std::vector& nessential_, Oscillator** oscil_vec_, const std::vector& crosskerr_, const std::vector& Jkl_, const std::vector& eta_, LindbladType lindbladtype_, bool usematfree_, const std::string& hamiltonian_file_Hsys_, const std::string& hamiltonian_file_Hc_, bool quietmode_) { nlevels = nlevels_; nessential = nessential_; noscillators = nlevels.size(); @@ -21,7 +21,8 @@ MasterEq::MasterEq(const std::vector& nlevels_, const std::vector& nes eta = eta_; usematfree = usematfree_; lindbladtype = lindbladtype_; - hamiltonian_file = hamiltonian_file_; + hamiltonian_file_Hsys = hamiltonian_file_Hsys_; + hamiltonian_file_Hc = hamiltonian_file_Hc_; quietmode = quietmode_; @@ -254,11 +255,11 @@ void MasterEq::initSparseMatSolver(){ int dimmat = dim_rho; // this is N! /* If a Hamiltonian file is given, read the system matrices from file. */ - if (hamiltonian_file.compare("none") != 0 ) { - if (mpirank_world==0 && !quietmode) printf("\n# Reading Hamiltonian model from file %s.\n\n", hamiltonian_file.c_str()); + if (hamiltonian_file_Hsys.compare("none") != 0 || hamiltonian_file_Hc.compare("none") != 0) { + if (mpirank_world==0 && !quietmode) printf("\n# Reading Hamiltonian model from files.\n"); /* Read Hamiltonians from file */ - HamiltonianFileReader* py = new HamiltonianFileReader(hamiltonian_file, lindbladtype, dim_rho, quietmode); + HamiltonianFileReader* py = new HamiltonianFileReader(hamiltonian_file_Hsys, hamiltonian_file_Hc, lindbladtype, dim_rho, quietmode); py->receiveHsys(Bd, Ad); py->receiveHc(noscillators, Ac_vec, Bc_vec); From aa21b47dfe4b6f92857ea2b1ce0d3c5cad04d264 Mon Sep 17 00:00:00 2001 From: Stefanie Guenther Date: Fri, 20 Jun 2025 18:43:40 -0700 Subject: [PATCH 2/8] Write and read in sparse matrix format --- include/hamiltonianfilereader.hpp | 1 + quandary.py | 40 ++--- src/hamiltonianfilereader.cpp | 275 +++++++++--------------------- src/mastereq.cpp | 28 ++- 4 files changed, 112 insertions(+), 232 deletions(-) diff --git a/include/hamiltonianfilereader.hpp b/include/hamiltonianfilereader.hpp index 3ead3a1d..c20119fc 100644 --- a/include/hamiltonianfilereader.hpp +++ b/include/hamiltonianfilereader.hpp @@ -4,6 +4,7 @@ #include #include #include +#include #include #pragma once diff --git a/quandary.py b/quandary.py index 954e0c6c..3cba4880 100644 --- a/quandary.py +++ b/quandary.py @@ -560,36 +560,26 @@ def __dump(self, *, pcof0=[], runtype="simulation", datadir="./run_dir"): # If not standard Hamiltonian model, write provided Hamiltonians to a file if not self.standardmodel: # Write non-standard Hamiltonians to file - # System Hamiltonian (complex) + # Write system Hamiltonian (complex) self._hamiltonian_filename_Hsys= "hamiltonian_Hsys.dat" + H = self.Hsys with open(os.path.join(datadir, self._hamiltonian_filename_Hsys), "w", newline='\n') as f: f.write("# Hsys_real \n") - Hsyslist = list(np.array(self.Hsys.real).flatten(order='F')) - for value in Hsyslist: - f.write("{:20.13e}\n".format(value)) - f.write("# Hsys_imag\n") - Hsyslist = list(np.array(self.Hsys.imag).flatten(order='F')) - for value in Hsyslist: - f.write("{:20.13e}\n".format(value)) - - # Control Hamiltonians, if given + nz = np.nonzero(H) + for i, j in zip(*nz): + v = H[i, j] + f.write(f"{i} {j} {v.real:.13e} {v.imag:.13e}\n") + # Write control Hamiltonians, if given if len(self.Hc_re)>0 or len(self.Hc_im)>0: self._hamiltonian_filename_Hc = "hamiltonian_Hc.dat" - for iosc in range(len(self.Ne)): - # Real part, if given - if len(self.Hc_re)>iosc and len(self.Hc_re[iosc])>0: - with open(os.path.join(datadir, self._hamiltonian_filename_Hc), "a", newline='\n') as f: - Hcrelist = list(np.array(self.Hc_re[iosc]).flatten(order='F')) - f.write("# Oscillator {:d} Hc_real \n".format(iosc)) - for value in Hcrelist: - f.write("{:20.13e}\n".format(value)) - # Imaginary part, if given - if len(self.Hc_im)>iosc and len(self.Hc_im[iosc])>0: - with open(os.path.join(datadir, self._hamiltonian_filename_Hc), "a", newline='\n') as f: - Hcimlist = list(np.array(self.Hc_im[iosc]).flatten(order='F')) - f.write("# Oscillator {:d} Hc_imag \n".format(iosc)) - for value in Hcimlist: - f.write("{:20.13e}\n".format(value)) + with open(os.path.join(datadir, self._hamiltonian_filename_Hc), "w", newline='\n') as f: + for iosc, (Hc_re, Hc_im) in enumerate(zip(self.Hc_re, self.Hc_im)): + Hc = np.array(Hc_re) + 1j * np.array(Hc_im) + nz = np.nonzero(Hc) + f.write(f"# Oscillator {iosc} \n") + for i, j in zip(*nz): + v = Hc[i, j] + f.write(f"{iosc} {i} {j} {v.real:.13e} {v.imag:.13e}\n") if self.verbose: print("Hamiltonian operators written to ", os.path.join(datadir, self._hamiltonian_filename_Hsys), os.path.join(datadir, self._hamiltonian_filename_Hc)) diff --git a/src/hamiltonianfilereader.cpp b/src/hamiltonianfilereader.cpp index 22ab6f72..0b422c7d 100644 --- a/src/hamiltonianfilereader.cpp +++ b/src/hamiltonianfilereader.cpp @@ -19,214 +19,105 @@ HamiltonianFileReader::~HamiltonianFileReader(){ } void HamiltonianFileReader::receiveHsys(Mat& Bd, Mat& Ad){ - PetscInt ilow, iupp; - MatGetOwnershipRange(Bd, &ilow, &iupp); - - /* Get sizes */ - PetscInt dim = 0; - MatGetSize(Bd, &dim, NULL); // could be N^2 or N - int sqdim = dim; - if (lindbladtype != LindbladType::NONE) sqdim = (int) sqrt(dim); // sqdim = N - MatSetOption(Bd, MAT_NEW_NONZERO_ALLOCATION_ERR, PETSC_FALSE); - /* ----- Real system matrix Hd_real, write it into Bd ---- */ - // if (mpirank_world == 0) printf("Receiving system Hamiltonian...\n"); - // Read Hsys from file - long int nelems = sqdim*sqdim; - std::vector vals (nelems); - int skiplines=0; - std::string testheader = "# Hsys_real"; - int success = 0; + // Only rank 0 reads the file and sets all values if (mpirank_world == 0) { - success = read_vector(hamiltonian_file_Hsys.c_str(), vals.data(), nelems, quietmode, skiplines, testheader); - if (success != 1){ - printf("# ERROR: Did not receive real system Hamiltonian.\n"); - exit(1); + std::ifstream infile(hamiltonian_file_Hsys); + if (!infile.is_open()) { + std::cerr << "Could not open " << hamiltonian_file_Hsys << std::endl; + MPI_Abort(MPI_COMM_WORLD, 1); } - } - MPI_Bcast(vals.data(), nelems, MPI_DOUBLE, 0, MPI_COMM_WORLD); - - /* Iterate over all elements*/ - for (size_t i = 0; i> row >> col >> real >> imag)) continue; + // Assemble: Ad = Real(-i*Hsys) = Imag(Hsys) + // Assemble: Bd = Imag(-i*Hsys) = -Real(Hsys) + if (lindbladtype == LindbladType::NONE) { + // Schroedinger + if (fabs(imag) > 1e-15) MatSetValue(Ad, row, col, imag, INSERT_VALUES); + if (fabs(real) > 1e-15) MatSetValue(Bd, row, col, -real, INSERT_VALUES); + } else { + // Lindblad: Vectorize I_N \kron X - X^T \kron I_N + for (int k = 0; k < dim_rho; k++) { + int rowk = row + dim_rho * k; + int colk = col + dim_rho * k; + if (fabs(imag) > 1e-15) MatSetValue(Ad, rowk, colk, imag, INSERT_VALUES); + if (fabs(real) > 1e-15) MatSetValue(Bd, rowk, colk, -real, INSERT_VALUES); + rowk = col * dim_rho + k; + colk = row * dim_rho + k; + if (fabs(imag) > 1e-15) MatSetValue(Ad, rowk, colk, -imag, INSERT_VALUES); + if (fabs(real) > 1e-15) MatSetValue(Bd, rowk, colk, real, INSERT_VALUES); + } + } } + infile.close(); } - MPI_Bcast(vals.data(), nelems, MPI_DOUBLE, 0, MPI_COMM_WORLD); - - /* Iterate over all elements*/ - for (size_t i = 0; i& Ac_vec, std::vector& Bc_vec){ - PetscInt ilow, iupp; - int success; - std::string testheader; - if (hamiltonian_file_Hc.compare("none") == 0 ) return; - // if (mpirank_world == 0) printf("Receiving control Hamiltonian terms...\n"); - - /* Get the dimensions right */ - int sqdim = dim_rho; // N! - int nelems = dim_rho*dim_rho; - - // Skip first Hd lines in the file - int skiplines = 2*(nelems+1); // 2*nelems for Hsys and +2 for the comment lines - - /* Iterate over oscillators */ - for (int k=0; k vals (nelems); - testheader = "# Oscillator " + std::to_string(k) + " Hc_real"; - if (mpirank_world == 0) { - success = read_vector(hamiltonian_file_Hc.c_str(), vals.data(), nelems, quietmode, skiplines, testheader); - if (success==1) skiplines += nelems+1; + // Only rank 0 reads the file and sets all values + if (mpirank_world == 0) { + std::ifstream infile(hamiltonian_file_Hc); + if (!infile.is_open()) { + std::cerr << "Could not open " << hamiltonian_file_Hc<< std::endl; + MPI_Abort(MPI_COMM_WORLD, 1); } - MPI_Bcast(vals.data(), nelems, MPI_DOUBLE, 0, MPI_COMM_WORLD); - // printf("Received ioscid %d, Hc_real = \n", k); - // for (int m=0; m> osc >> row >> col >> real >> imag)) continue; + // printf("osc %d row %d col %d real %f imag %f\n", osc, row, col, real, imag); + // Assemble: Ac = Real(-i*Hc) = Imag(Hc) + // Assemble: Bc = Imag(-i*Hc) = -Real(Hc) + if (lindbladtype == LindbladType::NONE) { + // Schroedinger + if (fabs(imag) > 1e-15) MatSetValue(Ac_vec[osc], row, col, imag, INSERT_VALUES); + if (fabs(real) > 1e-15) MatSetValue(Bc_vec[osc], row, col, -real, INSERT_VALUES); + } else { + // Lindblad: Vectorize I_N \kron X - X^T \kron I_N + for (int k = 0; k < dim_rho; k++) { + int rowk = row + dim_rho * k; + int colk = col + dim_rho * k; + if (fabs(imag) > 1e-15) MatSetValue(Ac_vec[osc], rowk, colk, imag, INSERT_VALUES); + if (fabs(real) > 1e-15) MatSetValue(Bc_vec[osc], rowk, colk, -real, INSERT_VALUES); + rowk = col * dim_rho + k; + colk = row * dim_rho + k; + if (fabs(imag) > 1e-15) MatSetValue(Ac_vec[osc], rowk, colk, -imag, INSERT_VALUES); + if (fabs(real) > 1e-15) MatSetValue(Bc_vec[osc], rowk, colk, real, INSERT_VALUES); + } } - } - } // end of elements of Hc[k][i] real - - /* Read imaginary part from file */ - testheader = "# Oscillator " + std::to_string(k) + " Hc_imag"; - if (mpirank_world == 0) { - success = read_vector(hamiltonian_file_Hc.c_str(), vals.data(), nelems, quietmode, skiplines, testheader); - if (success==1) skiplines += nelems+1; } - MPI_Bcast(vals.data(), nelems, MPI_DOUBLE, 0, MPI_COMM_WORLD); - // printf("Received ioscid %d, Hc_imag = \n", k); - // for (int m=0; m Date: Mon, 23 Jun 2025 14:16:19 -0700 Subject: [PATCH 3/8] Switch arguments in receiveHsys. Remove unused int. --- include/hamiltonianfilereader.hpp | 4 ++-- src/hamiltonianfilereader.cpp | 4 ++-- src/mastereq.cpp | 4 ++-- 3 files changed, 6 insertions(+), 6 deletions(-) diff --git a/include/hamiltonianfilereader.hpp b/include/hamiltonianfilereader.hpp index c20119fc..8d824de9 100644 --- a/include/hamiltonianfilereader.hpp +++ b/include/hamiltonianfilereader.hpp @@ -49,7 +49,7 @@ class HamiltonianFileReader{ * @param[out] Bd Reference to matrix that stores the imaginary part of the system matrix for (-i*Hsys). Must be allocated. * @param[out] Ad Reference to matrix that stores the real part of the system matrix for (-i*Hsys). Must be allocated. */ - void receiveHsys(Mat& Bd, Mat& Ad); + void receiveHsys(Mat& Ad, Mat& Bd); /** * @brief Receives real and imaginary control operators from file. @@ -61,5 +61,5 @@ class HamiltonianFileReader{ * @param Ac_vec Reference to vector of matrices storing real parts of control system matrices. One per oscillator. * @param Bc_vec Reference to vector of matrices storing imaginary parts of control matrices. One per oscillator. */ - void receiveHc(int noscillators, std::vector& Ac_vec, std::vector& Bc_vec); + void receiveHc(std::vector& Ac_vec, std::vector& Bc_vec); }; diff --git a/src/hamiltonianfilereader.cpp b/src/hamiltonianfilereader.cpp index 0b422c7d..215c244c 100644 --- a/src/hamiltonianfilereader.cpp +++ b/src/hamiltonianfilereader.cpp @@ -18,7 +18,7 @@ HamiltonianFileReader::HamiltonianFileReader(std::string hamiltonian_file_Hsys_, HamiltonianFileReader::~HamiltonianFileReader(){ } -void HamiltonianFileReader::receiveHsys(Mat& Bd, Mat& Ad){ +void HamiltonianFileReader::receiveHsys(Mat& Ad, Mat& Bd){ MatSetOption(Bd, MAT_NEW_NONZERO_ALLOCATION_ERR, PETSC_FALSE); @@ -64,7 +64,7 @@ void HamiltonianFileReader::receiveHsys(Mat& Bd, Mat& Ad){ MatAssemblyEnd(Bd, MAT_FINAL_ASSEMBLY); } -void HamiltonianFileReader::receiveHc(int noscillators, std::vector& Ac_vec, std::vector& Bc_vec){ +void HamiltonianFileReader::receiveHc(std::vector& Ac_vec, std::vector& Bc_vec){ if (hamiltonian_file_Hc.compare("none") == 0 ) return; diff --git a/src/mastereq.cpp b/src/mastereq.cpp index 359497a8..efb06636 100644 --- a/src/mastereq.cpp +++ b/src/mastereq.cpp @@ -260,8 +260,8 @@ void MasterEq::initSparseMatSolver(){ /* Read Hamiltonians from file */ HamiltonianFileReader* py = new HamiltonianFileReader(hamiltonian_file_Hsys, hamiltonian_file_Hc, lindbladtype, dim_rho, quietmode); - py->receiveHsys(Bd, Ad); - py->receiveHc(noscillators, Ac_vec, Bc_vec); + py->receiveHsys(Ad, Bd); + py->receiveHc(Ac_vec, Bc_vec); if (mpirank_world==0&& !quietmode) printf("# Done. \n\n"); delete py; From 68400af02962088e21330193e16402cfa689e276 Mon Sep 17 00:00:00 2001 From: Stefanie Guenther Date: Mon, 23 Jun 2025 14:53:50 -0700 Subject: [PATCH 4/8] Adding regression test for hamiltonian reader. --- .../base/expected0.iinit0000.dat | 502 ++++++++++++++++++ .../base/expected1.iinit0000.dat | 502 ++++++++++++++++++ .../base/population0.iinit0000.dat | 502 ++++++++++++++++++ .../base/population1.iinit0000.dat | 502 ++++++++++++++++++ .../hamiltonian-reader/hamiltonian-reader.cfg | 49 ++ .../hamiltonian-reader/hamiltonian_Hc.dat | 32 ++ .../hamiltonian-reader/hamiltonian_Hsys.dat | 16 + tests/regression/test_cases.json | 10 + 8 files changed, 2115 insertions(+) create mode 100644 tests/regression/hamiltonian-reader/base/expected0.iinit0000.dat create mode 100644 tests/regression/hamiltonian-reader/base/expected1.iinit0000.dat create mode 100644 tests/regression/hamiltonian-reader/base/population0.iinit0000.dat create mode 100644 tests/regression/hamiltonian-reader/base/population1.iinit0000.dat create mode 100644 tests/regression/hamiltonian-reader/hamiltonian-reader.cfg create mode 100644 tests/regression/hamiltonian-reader/hamiltonian_Hc.dat create mode 100644 tests/regression/hamiltonian-reader/hamiltonian_Hsys.dat diff --git a/tests/regression/hamiltonian-reader/base/expected0.iinit0000.dat b/tests/regression/hamiltonian-reader/base/expected0.iinit0000.dat new file mode 100644 index 00000000..c87afb58 --- /dev/null +++ b/tests/regression/hamiltonian-reader/base/expected0.iinit0000.dat @@ -0,0 +1,502 @@ +#"time" "expected energy level" +0.00000000 0.00000000000000e+00 +0.02000000 1.49068344090665e-04 +0.04000000 5.95479767334289e-04 +0.06000000 1.33789818812403e-03 +0.08000000 2.37479515467802e-03 +0.10000000 3.70445225764598e-03 +0.12000000 5.32496365467467e-03 +0.14000000 7.23423870420596e-03 +0.16000000 9.43000470573772e-03 +0.18000000 1.19098097437359e-02 +0.20000000 1.46710256323465e-02 +0.22000000 1.77108509580159e-02 +0.24000000 2.10263142170940e-02 +0.26000000 2.46142770454565e-02 +0.28000000 2.84714375371494e-02 +0.30000000 3.25943336490297e-02 +0.32000000 3.69793466883401e-02 +0.34000000 4.16227048801336e-02 +0.36000000 4.65204870114296e-02 +0.38000000 5.16686261489637e-02 +0.40000000 5.70629134273643e-02 +0.42000000 6.26990019045707e-02 +0.44000000 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a/tests/regression/hamiltonian-reader/base/expected1.iinit0000.dat b/tests/regression/hamiltonian-reader/base/expected1.iinit0000.dat new file mode 100644 index 00000000..12e7cf17 --- /dev/null +++ b/tests/regression/hamiltonian-reader/base/expected1.iinit0000.dat @@ -0,0 +1,502 @@ +#"time" "expected energy level" +0.00000000 0.00000000000000e+00 +0.02000000 1.09037559265150e-04 +0.04000000 4.35565157266852e-04 +0.06000000 9.78620293456010e-04 +0.08000000 1.73712845681562e-03 +0.10000000 2.70990461117500e-03 +0.12000000 3.89565471560344e-03 +0.14000000 5.29297727840230e-03 +0.16000000 6.90036494323318e-03 +0.18000000 8.71620610593931e-03 +0.20000000 1.07387865606374e-02 +0.22000000 1.29662911736779e-02 +0.24000000 1.53968055840953e-02 +0.26000000 1.80283179291884e-02 +0.28000000 2.08587205938998e-02 +0.30000000 2.38858119826816e-02 +0.32000000 2.71072983125636e-02 +0.34000000 3.05207954261624e-02 +0.36000000 3.41238306233964e-02 +0.38000000 3.79138445106990e-02 +0.40000000 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7.64362468648416e-01 2.35637531391287e-01 +9.90000000 7.67631001818620e-01 2.32368998221196e-01 +9.92000000 7.70684647035761e-01 2.29315353004167e-01 +9.94000000 7.73522453367904e-01 2.26477546672137e-01 +9.96000000 7.76143624641555e-01 2.23856375398598e-01 +9.98000000 7.78547519436025e-01 2.21452480604241e-01 +10.00000000 7.80733650963514e-01 2.19266349076866e-01 diff --git a/tests/regression/hamiltonian-reader/hamiltonian-reader.cfg b/tests/regression/hamiltonian-reader/hamiltonian-reader.cfg new file mode 100644 index 00000000..091bf471 --- /dev/null +++ b/tests/regression/hamiltonian-reader/hamiltonian-reader.cfg @@ -0,0 +1,49 @@ +nlevels = 2,2 +nessential= 2,2 +ntime = 500 +dt = 0.02 +transfreq = 4.10595 +rotfreq= 0.0,0.0 +selfkerr = 0.0,0.0 +crosskerr= 0.0 +Jkl= 0.0 +collapse_type = none +initialcondition = pure, 0,0 +control_segments0 = spline, 6 +control_initialization0 = random, 0.0070710678118654745 +control_bounds0 = 1000000000000.0 +carrier_frequency0 = 0.0, +control_segments1 = spline, 6 +control_initialization1 = random, 0.0070710678118654745 +control_bounds1 = 1000000000000.0 +carrier_frequency1 = 0.0, +control_enforceBC = False +optim_target = gate, none +optim_objective = Jtrace +gate_rot_freq = 0.0, 0.0, +optim_weights= 1.0 +optim_atol= 1e-4 +optim_rtol= 1e-4 +optim_ftol= 0.0001 +optim_inftol= 1e-05 +optim_maxiter= 200 +optim_regul= 0.0001 +optim_regul_interpolate=False +optim_penalty= 0.1 +optim_penalty_param= 0.0 +optim_penalty_dpdm= 0.0 +optim_penalty_variation= 0.0 +optim_penalty_energy= 0.0 +datadir= ./data_out +output0=expectedEnergy, population +output1=expectedEnergy, population +output_frequency = 1 +optim_monitor_frequency = 1 +runtype = simulation +usematfree = False +linearsolver_type = gmres +linearsolver_maxiter = 20 +hamiltonian_file_Hsys= hamiltonian_Hsys.dat +hamiltonian_file_Hc= hamiltonian_Hc.dat +timestepper = IMR +rand_seed = 1234 diff --git a/tests/regression/hamiltonian-reader/hamiltonian_Hc.dat b/tests/regression/hamiltonian-reader/hamiltonian_Hc.dat new file mode 100644 index 00000000..0294e870 --- /dev/null +++ b/tests/regression/hamiltonian-reader/hamiltonian_Hc.dat @@ -0,0 +1,32 @@ +# Oscillator 0 +0 0 1 1.1740624153759e-01 -2.8741832819747e-01 +0 0 2 3.6641984891008e-01 -7.9612386397237e-02 +0 0 3 4.7421123749720e-01 -9.9391191459120e-01 +0 1 0 1.1740624153759e-01 2.8741832819747e-01 +0 1 1 -4.8080031672455e-01 0.0000000000000e+00 +0 1 2 -2.5722819103933e-01 -1.6270033324307e+00 +0 1 3 8.6366782098532e-02 1.0557077208932e+00 +0 2 0 3.6641984891008e-01 7.9612386397237e-02 +0 2 1 -2.5722819103933e-01 1.6270033324307e+00 +0 2 2 -7.7870237401343e-01 0.0000000000000e+00 +0 2 3 1.6690830130600e-01 -3.0792436450983e-01 +0 3 0 4.7421123749720e-01 9.9391191459120e-01 +0 3 1 8.6366782098532e-02 -1.0557077208932e+00 +0 3 2 1.6690830130600e-01 3.0792436450983e-01 +0 3 3 -4.2049833978664e-01 0.0000000000000e+00 +# Oscillator 1 +1 0 1 2.3481248307518e-01 -3.8322443759662e-01 +1 0 2 7.3283969782015e-01 -1.0614984852965e-01 +1 0 3 9.4842247499441e-01 -1.3252158861216e+00 +1 1 0 2.3481248307518e-01 3.8322443759662e-01 +1 1 1 -9.6160063344910e-01 0.0000000000000e+00 +1 1 2 -5.1445638207866e-01 -2.1693377765743e+00 +1 1 3 1.7273356419706e-01 1.4076102945243e+00 +1 2 0 7.3283969782015e-01 1.0614984852965e-01 +1 2 1 -5.1445638207866e-01 2.1693377765743e+00 +1 2 2 -1.5574047480269e+00 0.0000000000000e+00 +1 2 3 3.3381660261201e-01 -4.1056581934644e-01 +1 3 0 9.4842247499441e-01 1.3252158861216e+00 +1 3 1 1.7273356419706e-01 -1.4076102945243e+00 +1 3 2 3.3381660261201e-01 4.1056581934644e-01 +1 3 3 -8.4099667957329e-01 0.0000000000000e+00 diff --git a/tests/regression/hamiltonian-reader/hamiltonian_Hsys.dat b/tests/regression/hamiltonian-reader/hamiltonian_Hsys.dat new file mode 100644 index 00000000..a544d7f6 --- /dev/null +++ b/tests/regression/hamiltonian-reader/hamiltonian_Hsys.dat @@ -0,0 +1,16 @@ +# Hsys_real +0 1 1.0673294685235e-01 -8.7096463090142e-02 +0 2 3.3310895355461e-01 -2.4124965574920e-02 +0 3 4.3110112499746e-01 -3.0118542866400e-01 +1 0 1.0673294685235e-01 8.7096463090142e-02 +1 1 -4.3709119702232e-01 0.0000000000000e+00 +1 2 -2.3384381003576e-01 -4.9303131285780e-01 +1 3 7.8515256453211e-02 3.1991143057369e-01 +2 0 3.3310895355461e-01 2.4124965574920e-02 +2 1 -2.3384381003576e-01 4.9303131285780e-01 +2 2 -7.0791124910312e-01 0.0000000000000e+00 +2 3 1.5173481936909e-01 -9.3310413487827e-02 +3 0 4.3110112499746e-01 3.0118542866400e-01 +3 1 7.8515256453211e-02 -3.1991143057369e-01 +3 2 1.5173481936909e-01 9.3310413487827e-02 +3 3 -3.8227121798786e-01 0.0000000000000e+00 diff --git a/tests/regression/test_cases.json b/tests/regression/test_cases.json index 8f27d23a..25b93980 100644 --- a/tests/regression/test_cases.json +++ b/tests/regression/test_cases.json @@ -148,5 +148,15 @@ "number_of_processes": [ 1, 2, 4 ] + }, + { + "simulation_name": "hamiltonian-reader", + "files_to_compare": [ + "population*.dat", + "expected*.dat" + ], + "number_of_processes": [ + 1, 4 + ] } ] From ca60d5dc245996a1227bf58ec087059e53a2bcec Mon Sep 17 00:00:00 2001 From: Stefanie Guenther Date: Mon, 23 Jun 2025 14:55:15 -0700 Subject: [PATCH 5/8] Fix doc string for hamiltonian files. Co-authored-by: Tara Drwenski --- include/mastereq.hpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/include/mastereq.hpp b/include/mastereq.hpp index 20585154..52881980 100644 --- a/include/mastereq.hpp +++ b/include/mastereq.hpp @@ -138,8 +138,8 @@ class MasterEq{ * @param eta_ Frequency differences for rotating frame * @param lindbladtype_ Type of Lindblad operators to include * @param usematfree_ Flag to use matrix-free solver - * @param hamiltonian_file_Hsys Filename for Hamiltonian data - * @param hamiltonian_file_Hc Filename for Hamiltonian data + * @param hamiltonian_file_Hsys Filename for system Hamiltonian data + * @param hamiltonian_file_Hc Filename for control Hamiltonian data * @param quietmode Flag for quiet operation (default: false) */ MasterEq(const std::vector& nlevels, const std::vector& nessential, Oscillator** oscil_vec_, const std::vector& crosskerr_, const std::vector& Jkl_, const std::vector& eta_, LindbladType lindbladtype_, bool usematfree_, const std::string& hamiltonian_file_Hsys, const std::string& hamiltonian_file_Hc, bool quietmode=false); From 92fa2617bc2e6de2983f16ebe047b9ba06632403 Mon Sep 17 00:00:00 2001 From: Stefanie Guenther Date: Mon, 23 Jun 2025 15:01:01 -0700 Subject: [PATCH 6/8] Change header of Hamiltonian data. --- quandary.py | 4 ++-- tests/regression/hamiltonian-reader/hamiltonian_Hc.dat | 4 ++-- tests/regression/hamiltonian-reader/hamiltonian_Hsys.dat | 2 +- 3 files changed, 5 insertions(+), 5 deletions(-) diff --git a/quandary.py b/quandary.py index 3cba4880..4694ce38 100644 --- a/quandary.py +++ b/quandary.py @@ -564,7 +564,7 @@ def __dump(self, *, pcof0=[], runtype="simulation", datadir="./run_dir"): self._hamiltonian_filename_Hsys= "hamiltonian_Hsys.dat" H = self.Hsys with open(os.path.join(datadir, self._hamiltonian_filename_Hsys), "w", newline='\n') as f: - f.write("# Hsys_real \n") + f.write("# row col Hsys_real Hsys_imag \n") nz = np.nonzero(H) for i, j in zip(*nz): v = H[i, j] @@ -576,7 +576,7 @@ def __dump(self, *, pcof0=[], runtype="simulation", datadir="./run_dir"): for iosc, (Hc_re, Hc_im) in enumerate(zip(self.Hc_re, self.Hc_im)): Hc = np.array(Hc_re) + 1j * np.array(Hc_im) nz = np.nonzero(Hc) - f.write(f"# Oscillator {iosc} \n") + f.write(f"# oscillator row col Hc_real Hc_imag \n") for i, j in zip(*nz): v = Hc[i, j] f.write(f"{iosc} {i} {j} {v.real:.13e} {v.imag:.13e}\n") diff --git a/tests/regression/hamiltonian-reader/hamiltonian_Hc.dat b/tests/regression/hamiltonian-reader/hamiltonian_Hc.dat index 0294e870..22e42ec4 100644 --- a/tests/regression/hamiltonian-reader/hamiltonian_Hc.dat +++ b/tests/regression/hamiltonian-reader/hamiltonian_Hc.dat @@ -1,4 +1,4 @@ -# Oscillator 0 +# oscillator row col Hc_real Hc_imag 0 0 1 1.1740624153759e-01 -2.8741832819747e-01 0 0 2 3.6641984891008e-01 -7.9612386397237e-02 0 0 3 4.7421123749720e-01 -9.9391191459120e-01 @@ -14,7 +14,7 @@ 0 3 1 8.6366782098532e-02 -1.0557077208932e+00 0 3 2 1.6690830130600e-01 3.0792436450983e-01 0 3 3 -4.2049833978664e-01 0.0000000000000e+00 -# Oscillator 1 +# oscillator row col Hc_real Hc_imag 1 0 1 2.3481248307518e-01 -3.8322443759662e-01 1 0 2 7.3283969782015e-01 -1.0614984852965e-01 1 0 3 9.4842247499441e-01 -1.3252158861216e+00 diff --git a/tests/regression/hamiltonian-reader/hamiltonian_Hsys.dat b/tests/regression/hamiltonian-reader/hamiltonian_Hsys.dat index a544d7f6..613bf598 100644 --- a/tests/regression/hamiltonian-reader/hamiltonian_Hsys.dat +++ b/tests/regression/hamiltonian-reader/hamiltonian_Hsys.dat @@ -1,4 +1,4 @@ -# Hsys_real +# row col Hsys_real Hsys_imag 0 1 1.0673294685235e-01 -8.7096463090142e-02 0 2 3.3310895355461e-01 -2.4124965574920e-02 0 3 4.3110112499746e-01 -3.0118542866400e-01 From d516387af4799b44b7132ba1ff1938d2d2930f8b Mon Sep 17 00:00:00 2001 From: Stefanie Guenther Date: Mon, 23 Jun 2025 15:09:02 -0700 Subject: [PATCH 7/8] Fix doc string for receiveHc. --- include/hamiltonianfilereader.hpp | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/include/hamiltonianfilereader.hpp b/include/hamiltonianfilereader.hpp index 8d824de9..c4f9ffd2 100644 --- a/include/hamiltonianfilereader.hpp +++ b/include/hamiltonianfilereader.hpp @@ -46,8 +46,8 @@ class HamiltonianFileReader{ /** * @brief Reads the constant system Hamiltonian from file. * - * @param[out] Bd Reference to matrix that stores the imaginary part of the system matrix for (-i*Hsys). Must be allocated. * @param[out] Ad Reference to matrix that stores the real part of the system matrix for (-i*Hsys). Must be allocated. + * @param[out] Bd Reference to matrix that stores the imaginary part of the system matrix for (-i*Hsys). Must be allocated. */ void receiveHsys(Mat& Ad, Mat& Bd); @@ -57,7 +57,6 @@ class HamiltonianFileReader{ * Reads control Hamiltonian matrices for each oscillator from the * Hamiltonian file and stores them in the provided matrix vectors. * - * @param noscillators Number of oscillators in the system * @param Ac_vec Reference to vector of matrices storing real parts of control system matrices. One per oscillator. * @param Bc_vec Reference to vector of matrices storing imaginary parts of control matrices. One per oscillator. */ From ce4ac5028e326d24aefad0454989772875b3f1bf Mon Sep 17 00:00:00 2001 From: Stefanie Guenther Date: Tue, 24 Jun 2025 11:57:19 -0700 Subject: [PATCH 8/8] Update ham-reader regression test output: Constant controls. Previously, the hamiltonian-reader regression test used a random initialization of the control parameters, which, apparently, is different when running on different machines. This changes the configuration for this test to use constant control parameters, to produce the same output on all machines. --- .../base/expected0.iinit0000.dat | 1000 ++++++++--------- .../base/expected1.iinit0000.dat | 1000 ++++++++--------- .../base/population0.iinit0000.dat | 1000 ++++++++--------- .../base/population1.iinit0000.dat | 1000 ++++++++--------- .../hamiltonian-reader/hamiltonian-reader.cfg | 4 +- 5 files changed, 2002 insertions(+), 2002 deletions(-) diff --git a/tests/regression/hamiltonian-reader/base/expected0.iinit0000.dat b/tests/regression/hamiltonian-reader/base/expected0.iinit0000.dat index c87afb58..1ff36643 100644 --- a/tests/regression/hamiltonian-reader/base/expected0.iinit0000.dat +++ b/tests/regression/hamiltonian-reader/base/expected0.iinit0000.dat @@ -1,502 +1,502 @@ #"time" "expected energy level" 0.00000000 0.00000000000000e+00 -0.02000000 1.49068344090665e-04 -0.04000000 5.95479767334289e-04 -0.06000000 1.33789818812403e-03 -0.08000000 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a/tests/regression/hamiltonian-reader/base/population0.iinit0000.dat b/tests/regression/hamiltonian-reader/base/population0.iinit0000.dat index 6cb9d143..5f425bed 100644 --- a/tests/regression/hamiltonian-reader/base/population0.iinit0000.dat +++ b/tests/regression/hamiltonian-reader/base/population0.iinit0000.dat @@ -1,502 +1,502 @@ #"time" "diagonal of the density matrix" 0.00000000 1.00000000000000e+00 0.00000000000000e+00 -0.02000000 9.99850931655992e-01 1.49068344090665e-04 -0.04000000 9.99404520232831e-01 5.95479767334289e-04 -0.06000000 9.98662101812124e-01 1.33789818812403e-03 -0.08000000 9.97625204845652e-01 2.37479515467802e-03 -0.10000000 9.96295547742766e-01 3.70445225764598e-03 -0.12000000 9.94675036345819e-01 5.32496365467467e-03 -0.14000000 9.92765761296368e-01 7.23423870420596e-03 -0.16000000 9.90569995294917e-01 9.43000470573772e-03 -0.18000000 9.88090190257000e-01 1.19098097437359e-02 -0.20000000 9.85328974368469e-01 1.46710256323465e-02 -0.22000000 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a/tests/regression/hamiltonian-reader/base/population1.iinit0000.dat b/tests/regression/hamiltonian-reader/base/population1.iinit0000.dat index 6a460d82..868f0ee6 100644 --- a/tests/regression/hamiltonian-reader/base/population1.iinit0000.dat +++ b/tests/regression/hamiltonian-reader/base/population1.iinit0000.dat @@ -1,502 +1,502 @@ #"time" "diagonal of the density matrix" 0.00000000 1.00000000000000e+00 0.00000000000000e+00 -0.02000000 9.99890962440818e-01 1.09037559265150e-04 -0.04000000 9.99564434842899e-01 4.35565157266852e-04 -0.06000000 9.99021379706792e-01 9.78620293456010e-04 -0.08000000 9.98262871543515e-01 1.73712845681562e-03 -0.10000000 9.97290095389237e-01 2.70990461117500e-03 -0.12000000 9.96104345284890e-01 3.89565471560344e-03 -0.14000000 9.94707022722172e-01 5.29297727840230e-03 -0.16000000 9.93099635057422e-01 6.90036494323318e-03 -0.18000000 9.91283793894796e-01 8.71620610593931e-03 -0.20000000 9.89261213440178e-01 1.07387865606374e-02 -0.22000000 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a/tests/regression/hamiltonian-reader/hamiltonian-reader.cfg b/tests/regression/hamiltonian-reader/hamiltonian-reader.cfg index 091bf471..ff79fba7 100644 --- a/tests/regression/hamiltonian-reader/hamiltonian-reader.cfg +++ b/tests/regression/hamiltonian-reader/hamiltonian-reader.cfg @@ -10,11 +10,11 @@ Jkl= 0.0 collapse_type = none initialcondition = pure, 0,0 control_segments0 = spline, 6 -control_initialization0 = random, 0.0070710678118654745 +control_initialization0 = constant, 0.0070710678118654745 control_bounds0 = 1000000000000.0 carrier_frequency0 = 0.0, control_segments1 = spline, 6 -control_initialization1 = random, 0.0070710678118654745 +control_initialization1 = constant, 0.0070710678118654745 control_bounds1 = 1000000000000.0 carrier_frequency1 = 0.0, control_enforceBC = False