Commit c983c013 authored by Doak, Peter W.'s avatar Doak, Peter W.
Browse files

fix bug reading first chemical potential not last add test

parent 77c18a74

include/dca/phys/dca_data/dca_data.hpp

+11 −11
Original line number Diff line number Diff line
@@ -634,21 +634,21 @@ void DcaData<Parameters, DT>::initializeSigma(const std::string& filename) { 
    std::size_t step_count = reader.getStepCount();

    // Work around odd way hdf5 steps get written

    int completed_iteration = 0;

  find_step:

    for (std::size_t i = 0; i < step_count; ++i) {

      reader.begin_step();

      std::cerr << "current step " << i << '\n';

      bool has_iteration =

          reader.execute("DCA-loop-functions/completed-iteration", completed_iteration);

      std::cerr << "completed_iteration " << completed_iteration << '\n';

      if (has_iteration && (i >= completed_iteration)) {

	std::cerr << "past complete iterations " << completed_iteration << "at step " << i << '\n';

      if (has_iteration)

	hdf5_last_iteration = completed_iteration;

      reader.end_step();

    }

    reader.close_file();

    reader.open_file(filename);

	step_count = hdf5_last_iteration;

	goto find_step;	

      }



    for (std::size_t i = 0; i < hdf5_last_iteration; ++i) {

	reader.begin_step();

	reader.end_step();

    }

    reader.begin_step();
@@ -664,10 +664,10 @@ void DcaData<Parameters, DT>::readSigmaFile(io::Reader<Concurrency>& reader) { 
  reader.open_group("DCA-loop-functions");

  std::vector<double> chemical_potentials;

  bool chemical_potential_present = reader.execute("chemical-potential", chemical_potentials);

  int completed_iteration;

  bool has_iteration = reader.execute("completed-iteration", completed_iteration);

  

  std::vector<int> completed_iterations;

  bool has_iteration = reader.execute("completed-iteration", completed_iterations);

  if (chemical_potential_present && has_iteration) {

    int completed_iteration = *std::max_element(completed_iterations.begin(), completed_iterations.end());

    std::cout << "chemical-potential from Sigma file: " << chemical_potentials[completed_iteration]

              << '\n';

    parameters_.get_chemical_potential() = chemical_potentials[completed_iteration];

include/dca/phys/dca_loop/dca_loop.hpp

+0 −1
Original line number Diff line number Diff line
@@ -63,7 +63,6 @@ public: 
  using k_HOST =

      func::dmn_0<domains::cluster_domain<double, ParametersType::lattice_type::DIMENSION, domains::LATTICE_SP,

                                          domains::MOMENTUM_SPACE, domains::BRILLOUIN_ZONE>>;



  using cluster_exclusion_type = clustermapping::cluster_exclusion<ParametersType, DcaDataType>;

  using double_counting_correction_type =

      clustermapping::double_counting_correction<ParametersType, DcaDataType>;

include/dca/phys/dca_step/cluster_mapping/update_chemical_potential.hpp

+1 −1
Original line number Diff line number Diff line
@@ -131,7 +131,7 @@ void update_chemical_potential<parameters_type, MOMS_type, coarsegraining_type>: 
    double n_lb = lower_bound.second;

    double n_ub = upper_bound.second;



    parameters.get_chemical_potential() = get_new_chemical_potential(d_0, mu_lb, mu_ub, n_lb, n_ub);

    parameters.set_chemical_potential(get_new_chemical_potential(d_0, mu_lb, mu_ub, n_lb, n_ub));



    dens = compute_density();

include/dca/phys/parameters/physics_parameters.hpp

+2 −0
Original line number Diff line number Diff line
@@ -51,6 +51,8 @@ public: 
    return chemical_potential_;

  }



  void set_chemical_potential(double cpot) { chemical_potential_ = cpot; }



  bool adjust_chemical_potential() const {

    return adjust_chemical_potential_;

  }

src/phys/domains/time_and_frequency/frequency_domain.cpp

+2 −1
Original line number Diff line number Diff line
@@ -14,6 +14,7 @@ 


#include <cmath>  // M_PI

#include <stdexcept>

#include <iostream>



namespace dca {

namespace phys {
@@ -27,7 +28,7 @@ std::vector<int> frequency_domain::indices_; 


void frequency_domain::initialize(const ScalarType beta, const int num_freqs) {

  if (initialized_)

    throw std::logic_error("frequency_domain has already been initialzed.");

    std::cerr << "frequency_domain has already been initialized., if this is not test code, this is likely a serious error!\n";



  const int size = 2 * num_freqs;