QMCFlags.h

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//            QMcBeaver
//
//         Constructed by 
//
//     Michael Todd Feldmann 
//              and 
//   David Randall "Chip" Kent IV
//
// Copyright 2000.  All rights reserved.
//
// drkent@users.sourceforge.net mtfeldmann@users.sourceforge.net

#ifndef QMCFLAGS_H
#define QMCFLAGS_H

#include <string>
#include <fstream>
#include <iostream>
#include <stdio.h>
#include <vector>
#include <climits>
#include <algorithm>

using namespace std;

class QMCFlags
{
 public:
  QMCFlags();

  vector<long> programmersLongs;
  
  string base_file_name;

  string input_file_name;

  string output_file_name;

  string checkin_file_name;

  string checkout_file_name;

  string restart_file_name;

  string results_file_name;

  string config_file_name;

  string density_file_name;

  string force_file_name;

  string walker_initialization_method;

  int walker_initialization_combinations;

  string run_type;

  int one_e_per_iter;

  int use_surfer;

  int set_debug;

  int use_jastrow;
  int detailed_energies;

  string temp_dir;

  string parallelization_method;

  long iseed;

  string nuclear_derivatives;
  
  string sampling_method;

  string QF_modification_type;

  string energy_modification_type;

  double umrigar93_equalelectrons_parameter;

  string walker_reweighting_method;

  double trail_eps2;

  double e_0;

  string branching_method;

  double branching_threshold;

  double fusion_threshold;

  int synchronize_dmc_ensemble;

  int synchronize_dmc_ensemble_interval;

  int old_walker_acceptance_parameter;

  int warn_verbosity;

  double rel_cutoff;

  int limit_branching;
  
  double dt;

  double accel_delta;
  double accel_tm;

  double dt_run;

  double dt_effective;

  double desired_convergence;

  unsigned long max_time_steps;
  unsigned long original_max_time_steps;

  double max_time;

  long walkers_per_pass;

  vector<int> future_walking;

  long gpu_walkers_per_pass;

  long number_of_walkers;

  long number_of_walkers_initial;

  int use_basis_function_interpolation;

  int number_basis_function_interpolation_grid_points;

  double basis_function_interpolation_first_point;

  int psuedo_gridLevel;
  
  double psuedo_cutoff;

  int use_psuedopotential;

  int output_interval;

  int zero_out_checkpoint_statistics;

  unsigned long equilibration_steps;

  double dt_equilibration;

  string equilibration_function;

  unsigned int CKAnnealingEquilibration1_parameter;

  int use_equilibration_array;

  int mpireduce_interval;

  int mpipoll_interval;

  int checkpoint_interval;

  int checkpoint;

  int use_available_checkpoints;

  int checkpoint_energy_only;

  int print_transient_properties_interval;

  int print_transient_properties;

  int Natoms;

  int charge;

  int Norbitals;

  int Nbasisfunc;

  int Ndeterminants;

  string trial_function_type;

  int calculate_bf_density;

  double energy_trial;

  double energy_estimated;

  double energy_estimated_original;

  int correct_population_size_bias;

  int print_configs;

  int print_config_frequency;

  int optimize_Psi;
  
  int max_optimize_Psi_steps;

  double optimize_Psi_barrier_parameter;

  int calculate_Derivatives;

  int optimize_EE_Jastrows;
  int optimize_EN_Jastrows;
  int optimize_NEE_Jastrows;
  int optimize_CI;
  int optimize_Orbitals;

  int optimize_L;

  int use_three_body_jastrow;

  int reproduce_NE_with_NEE_jastrow;

  int reproduce_EE_with_NEE_jastrow;

  double a_diag;

  double ksi;

  string optimize_Psi_criteria;

  string optimize_Psi_method;

  string numerical_derivative_surface;

  int optimization_max_iterations;

  double optimization_error_tolerance;

  int ck_genetic_algorithm_1_population_size;

  double ck_genetic_algorithm_1_mutation_rate;

  double ck_genetic_algorithm_1_initial_distribution_deviation;

  string line_search_step_length;
 
  double singularity_penalty_function_parameter;

  int link_Jastrow_parameters;
  int link_NEE_Jastrows;

  int link_Orbital_parameters;
  int constrain_Orbital_zeros;
  int constrain_Orbital_same;
  int link_Determinant_parameters;

  int replace_electron_nucleus_cusps;

  string energy_cutoff_type;

  int equilibrate_every_opt_step;

  int equilibrate_first_opt_step;

  double population_control_parameter;

  int write_all_energies_out;

  int write_electron_densities;

  double max_pair_distance;

  int writePllxCorrelationDiagram;

  double pllxCorrelationDiagramMin;

  double pllxCorrelationDiagramMax;

  int writePllyCorrelationDiagram;

  double pllyCorrelationDiagramMin;

  double pllyCorrelationDiagramMax;

  int writePllzCorrelationDiagram;

  double pllzCorrelationDiagramMin;

  double pllzCorrelationDiagramMax;

  int writeOppxCorrelationDiagram;

  double oppxCorrelationDiagramMin;

  double oppxCorrelationDiagramMax;

  int writeOppyCorrelationDiagram;

  double oppyCorrelationDiagramMin;

  double oppyCorrelationDiagramMax;

  int writeOppzCorrelationDiagram;

  double oppzCorrelationDiagramMin;

  double oppzCorrelationDiagramMax;

  string chip_and_mike_are_cool;
  
  int my_rank;

  int nprocs;

  int use_hf_potential;

  int hf_num_average;

  int lock_trial_energy;

  void read_flags(string InFileName);

  void set_filenames(string runfile);

  bool checkFlags();

  int getNumGPUWalkers()
  {
#if defined QMC_GPU
    if(gpu_walkers_per_pass < 0)
    {
      return walkers_per_pass;
    } else {
      return gpu_walkers_per_pass;
    }
#else
    return 0;
#endif
  }
  friend ostream& operator <<(ostream& strm, QMCFlags& flags);
};

#endif

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