Commit 0938a196 authored by Doak, Peter W.'s avatar Doak, Peter W.
Browse files

little cleanup of dca_data reading

parent 9121a1e2

include/dca/phys/dca_algorithms/compute_band_structure.hpp

+84 −44
Original line number Diff line number Diff line
@@ -76,6 +76,45 @@ private: 
template <typename PARAMETERS>

void compute_band_structure<PARAMETERS>::execute(const Parameters& parameters,

                                                 func::function<Real, nu_k_cut>& band_structure) {

  if constexpr (std::is_same_v<double, Real>) {

    std::vector<std::vector<double>> collection_k_vecs;



    std::string coordinate_type;

    std::vector<std::vector<double>> brillouin_zone_vecs;



    // Construct the path in the Brilluoin zone.

    high_symmetry_line<Parameters::lattice_dimension>(coordinate_type, brillouin_zone_vecs);

    construct_path<Parameters::lattice_dimension>(coordinate_type, brillouin_zone_vecs,

                                                      collection_k_vecs);



    brillouin_zone_cut_domain_type::get_size() = collection_k_vecs.size();

    brillouin_zone_cut_domain_type::get_elements() = collection_k_vecs;



    band_structure.reset();



    // Compute H(k).

    func::function<std::complex<double>, func::dmn_variadic<nu, nu, k_domain_cut_dmn_type>> H_k(

        "H_k");

    Parameters::lattice_type::initializeH0(parameters, H_k);



    // Compute the bands.

    dca::linalg::Vector<double, dca::linalg::CPU> L_vec(nu::dmn_size());

    dca::linalg::Matrix<std::complex<double>, dca::linalg::CPU> H_mat(nu::dmn_size());

    dca::linalg::Matrix<std::complex<double>, dca::linalg::CPU> V_mat(nu::dmn_size());



    for (int l = 0; l < int(collection_k_vecs.size()); l++) {

      for (int i = 0; i < nu::dmn_size(); i++)

        for (int j = 0; j < nu::dmn_size(); j++)

          H_mat(i, j) = H_k(i, j, l);



      dca::linalg::matrixop::eigensolverHermitian('N', 'U', H_mat, L_vec, V_mat);



      for (int i = 0; i < b::dmn_size(); i++)

        for (int j = 0; j < s::dmn_size(); j++)

          band_structure(i, j, l) = L_vec[2 * i + j];

    }

  }

  else {

    std::vector<std::vector<Real>> collection_k_vecs;



    std::string coordinate_type;
@@ -130,6 +169,7 @@ void compute_band_structure<PARAMETERS>::execute(const Parameters& parameters, 
          band_structure(i, j, l) = L_vec[2 * i + j];

    }

  }

}



template <class PARAMETERS>

template <int lattice_dimension>

include/dca/phys/dca_data/dca_data.hpp

+18 −16
Original line number Diff line number Diff line
@@ -113,12 +113,15 @@ public: 


  DcaData(Parameters& parameters_ref);



  /** These reads are used by analysis programs only for now.

   */

  void read(const std::string& filename);

#ifdef DCA_HAVE_ADIOS2

  void read(adios2::ADIOS& adios, std::string filename);

#endif



  /** prefer this as it allows for more sensible handling of appendable files like bp4.

   *  currently this is used by chi_q_omega only.

   */

  void read(dca::io::Reader<Concurrency>& reader);
@@ -345,14 +348,14 @@ DcaData<Parameters, DT>::DcaData(/*const*/ Parameters& parameters_ref) 


template <class Parameters, DistType DT>

void DcaData<Parameters, DT>::read(const std::string& filename) {

  if (concurrency_.id() == concurrency_.first())

  if (concurrency_.id() == concurrency_.first()) {

    std::cout << "\n\n\t starts reading \n\n";

    dca::io::Reader<typename Parameters::concurrency_type> reader(concurrency_,

                                                                  parameters_.get_output_format());

    reader.open_file(filename);

    read(reader);

    reader.close_file();



  }

  concurrency_.broadcast(parameters_.get_chemical_potential());

  concurrency_.broadcast_object(Sigma);
@@ -367,7 +370,7 @@ void DcaData<Parameters, DT>::read(const std::string& filename) { 
#ifdef DCA_HAVE_ADIOS2

template <class Parameters, DistType DT>

void DcaData<Parameters, DT>::read(adios2::ADIOS& adios, std::string filename) {

  if (concurrency_.id() == concurrency_.first())

  if (concurrency_.id() == concurrency_.first()) {

    std::cout << "\n\n\t starts reading \n\n";



    dca::io::Reader<typename Parameters::concurrency_type> reader(adios, concurrency_,
@@ -375,7 +378,8 @@ void DcaData<Parameters, DT>::read(adios2::ADIOS& adios, std::string filename) { 
    reader.open_file(filename);

    read(reader);

    reader.close_file();



  }

  // realize that if you need anyting else from the prior data that you need to add its broadcast here.

  concurrency_.broadcast(parameters_.get_chemical_potential());

  concurrency_.broadcast_object(Sigma);
@@ -406,8 +410,6 @@ void DcaData<Parameters, DT>::read(dca::io::Reader<typename Parameters::concurre 
  reader.open_group("functions");



  reader.execute(Sigma);

  reader.execute(Sigma_lattice);

  reader.execute(Sigma_lattice_interpolated);



  if (parameters_.isAccumulatingG4()) {

    std::cout << "Trying to read Gkw since we are accumulating G4\n";

include/dca/phys/dca_loop/dca_loop.hpp

+0 −1
Original line number Diff line number Diff line
@@ -241,7 +241,6 @@ void DcaLoop<ParametersType, DDT, MCIntegratorType, DIST>::initialize() { 
    else

#endif

      MOMS.initializeSigma(parameters.get_initial_self_energy());



    perform_lattice_mapping();

  }