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Refactored susceptibility calculation into statistics module
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
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| //----------------------------------------------------------------------------- | ||
| // | ||
| // This source file is part of the VAMPIRE open source package under the | ||
| // GNU GPL (version 2) licence (see licence file for details). | ||
| // | ||
| // (c) R F L Evans 2014. All rights reserved. | ||
| // | ||
| //----------------------------------------------------------------------------- | ||
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| // C++ standard library headers | ||
| #include <algorithm> | ||
| #include <cmath> | ||
| #include <iostream> | ||
| #include <sstream> | ||
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| // Vampire headers | ||
| #include "errors.hpp" | ||
| #include "stats.hpp" | ||
| #include "vmpi.hpp" | ||
| #include "vio.hpp" | ||
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| namespace stats{ | ||
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| //------------------------------------------------------------------------------------------------------ | ||
| // Constructor | ||
| //------------------------------------------------------------------------------------------------------ | ||
| susceptibility_statistic_t::susceptibility_statistic_t (){} | ||
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| //------------------------------------------------------------------------------------------------------ | ||
| // Function to initialize data structures | ||
| //------------------------------------------------------------------------------------------------------ | ||
| void susceptibility_statistic_t::initialize(stats::magnetization_statistic_t& mag_stat) { | ||
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| // Check that magnetization statistic is properly initialized | ||
| if(!mag_stat.is_initialized()){ | ||
| terminaltextcolor(RED); | ||
| std::cerr << "Programmer Error - Uninitialized magnetization statistic passed to susceptibility statistic - please initialize first." << std::endl; | ||
| terminaltextcolor(WHITE); | ||
| zlog << zTs() << "Programmer Error - Uninitialized magnetization statistic passed to susceptibility statistic - please initialize first." << std::endl; | ||
| err::vexit(); | ||
| } | ||
|
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| // Determine number of magnetization statistics*4 | ||
| std::vector<double> temp = mag_stat.get_magnetization(); | ||
| num_elements = temp.size()/4; | ||
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| // Now set number of susceptibility values to match | ||
| mean_susceptibility.resize(4*num_elements,0.0); | ||
| mean_susceptibility_squared.resize(4*num_elements,0.0); | ||
| mean_absolute_susceptibility.resize(4*num_elements,0.0); | ||
| mean_absolute_susceptibility_squared.resize(4*num_elements,0.0); | ||
|
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| // copy saturation data | ||
| saturation = mag_stat.saturation; | ||
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| // initialize mean counter | ||
| mean_counter = 0.0; | ||
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| // Set flag indicating correct initialization | ||
| initialized=true; | ||
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| } | ||
|
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| //------------------------------------------------------------------------------------------------------ | ||
| // Function to calculate susceptibility of the magnetisation and retain the mean value | ||
| // | ||
| // chi_l = sum_i mu_i | ||
| // ---------- ( <m_l^2> - <m_l>^2 ) | ||
| // k_B T | ||
| // | ||
| // m_l = sum_i mu_i S_i | ||
| // -------------- | ||
| // sum_i mu_i | ||
| // | ||
| //------------------------------------------------------------------------------------------------------- | ||
| void susceptibility_statistic_t::calculate(const std::vector<double>& magnetization){ | ||
|
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| // loop over all elements | ||
| for(int id=0; id< num_elements; ++id){ | ||
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| // copy reduced magnetisation | ||
| const double mx = magnetization[4*id + 0]; | ||
| const double my = magnetization[4*id + 1]; | ||
| const double mz = magnetization[4*id + 2]; | ||
| const double mm = magnetization[4*id + 3]; | ||
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| mean_susceptibility[4*id + 0]+=mx*mm; | ||
| mean_susceptibility[4*id + 1]+=my*mm; | ||
| mean_susceptibility[4*id + 2]+=mz*mm; | ||
| mean_susceptibility[4*id + 3]+=mm; | ||
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| mean_susceptibility_squared[4*id + 0]+=mx*mx*mm*mm; | ||
| mean_susceptibility_squared[4*id + 1]+=my*my*mm*mm; | ||
| mean_susceptibility_squared[4*id + 2]+=mz*mz*mm*mm; | ||
| mean_susceptibility_squared[4*id + 3]+=mm*mm; | ||
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| mean_absolute_susceptibility[4*id + 0]+=fabs(mx*mm); | ||
| mean_absolute_susceptibility[4*id + 1]+=fabs(my*mm); | ||
| mean_absolute_susceptibility[4*id + 2]+=fabs(mz*mm); | ||
| mean_absolute_susceptibility[4*id + 3]+=mm; | ||
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| mean_absolute_susceptibility_squared[4*id + 0]+=fabs(mx*mx*mm*mm); | ||
| mean_absolute_susceptibility_squared[4*id + 1]+=fabs(my*my*mm*mm); | ||
| mean_absolute_susceptibility_squared[4*id + 2]+=fabs(mz*mz*mm*mm); | ||
| mean_absolute_susceptibility_squared[4*id + 3]+=mm*mm; | ||
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| } | ||
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| mean_counter+=1.0; | ||
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| return; | ||
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| } | ||
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| //------------------------------------------------------------------------------------------------------ | ||
| // Function to reset statistical averages | ||
| //------------------------------------------------------------------------------------------------------ | ||
| void susceptibility_statistic_t::reset_averages(){ | ||
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| // reinitialise mean magnetization to zero | ||
| std::fill(mean_susceptibility.begin(),mean_susceptibility.end(),0.0); | ||
| std::fill(mean_susceptibility_squared.begin(),mean_susceptibility_squared.end(),0.0); | ||
| std::fill(mean_absolute_susceptibility.begin(),mean_absolute_susceptibility.end(),0.0); | ||
| std::fill(mean_absolute_susceptibility_squared.begin(),mean_absolute_susceptibility_squared.end(),0.0); | ||
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| // reset data counter | ||
| mean_counter = 0.0; | ||
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| return; | ||
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| } | ||
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| //------------------------------------------------------------------------------------------------------ | ||
| // Function to output mean susceptibility values as string | ||
| //------------------------------------------------------------------------------------------------------ | ||
| std::string susceptibility_statistic_t::output_mean_susceptibility(const double temperature){ | ||
|
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| // result string stream | ||
| std::ostringstream result; | ||
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| // determine inverse temperature mu_B/(kB T) (flushing to zero for very low temperatures) | ||
| const double itemp = temperature < 1.e-300 ? 0.0 : 9.274e-24/(1.3806503e-23*temperature); | ||
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| // determine inverse mean counter and its square | ||
| const double imean_counter = 1.0/mean_counter; | ||
| const double imean_counter_sq = 1.0/(mean_counter*mean_counter); | ||
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| // loop over all elements | ||
| for(int id=0; id< num_elements; ++id){ | ||
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| const double prefactor = itemp*saturation[id]; // in mu_B | ||
| const double sus_x = prefactor*(mean_susceptibility_squared[4*id + 0]*imean_counter-mean_susceptibility[4*id + 0]*mean_susceptibility[4*id + 0]*imean_counter_sq); | ||
| const double sus_y = prefactor*(mean_susceptibility_squared[4*id + 1]*imean_counter-mean_susceptibility[4*id + 1]*mean_susceptibility[4*id + 1]*imean_counter_sq); | ||
| const double sus_z = prefactor*(mean_susceptibility_squared[4*id + 2]*imean_counter-mean_susceptibility[4*id + 2]*mean_susceptibility[4*id + 2]*imean_counter_sq); | ||
| const double sus_m = prefactor*(mean_susceptibility_squared[4*id + 3]*imean_counter-mean_susceptibility[4*id + 3]*mean_susceptibility[4*id + 3]*imean_counter_sq); | ||
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| result << sus_x << "\t" << sus_y << "\t" << sus_z << "\t" << sus_m << "\t"; | ||
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| } | ||
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| return result.str(); | ||
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| } | ||
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| } // end of namespace stats |
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