mirror of
https://github.com/triqs/dft_tools
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8c0bf592d0
- py_converters in hpp files - add guard to prevent inclusion in the wrapper (to avoid 2 specialisation of the same py_converter).
231 lines
10 KiB
C++
231 lines
10 KiB
C++
/*******************************************************************************
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*
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* TRIQS: a Toolbox for Research in Interacting Quantum Systems
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*
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* Copyright (C) 2011-2013 by M. Ferrero, O. Parcollet
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*
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* TRIQS is free software: you can redistribute it and/or modify it under the
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* terms of the GNU General Public License as published by the Free Software
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* Foundation, either version 3 of the License, or (at your option) any later
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* version.
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*
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* TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
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* WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
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* FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
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* details.
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*
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* You should have received a copy of the GNU General Public License along with
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* TRIQS. If not, see <http://www.gnu.org/licenses/>.
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*
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******************************************************************************/
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#pragma once
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#include <triqs/utility/first_include.hpp>
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#include <math.h>
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#include <triqs/utility/timer.hpp>
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#include <triqs/utility/report_stream.hpp>
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#include <triqs/parameters/parameters.hpp>
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#include "./mc_measure_aux_set.hpp"
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#include "./mc_measure_set.hpp"
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#include "./mc_move_set.hpp"
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#include "./mc_basic_step.hpp"
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#include "./random_generator.hpp"
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namespace triqs { namespace mc_tools {
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/**
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* \brief Generic Monte Carlo class.
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*/
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template<typename MCSignType, typename MCStepType = Step::Metropolis<MCSignType> >
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class mc_generic {
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public:
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/**
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* Constructor from a set of parameters
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*/
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mc_generic(uint64_t N_Cycles, uint64_t Length_Cycle, uint64_t N_Warmup_Cycles, std::string Random_Name, int Random_Seed, int Verbosity,
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std::function<bool()> AfterCycleDuty = std::function<bool()>() ) :
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RandomGenerator(Random_Name, Random_Seed),
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AllMoves(RandomGenerator),
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AllMeasures(),AllMeasuresAux(),
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report(&std::cout, Verbosity),
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Length_MC_Cycle(Length_Cycle),
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NWarmIterations(N_Warmup_Cycles),
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NCycles(N_Cycles),
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after_cycle_duty(AfterCycleDuty),
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sign_av(0) {}
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/**
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* Constructor from a dictionnary
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* \param[in] P dictionary parameters
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* \param[in] AfterCycleDuty a function bool() to be called after each QMC cycle
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*/
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mc_generic(params::parameters const & P, std::function<bool()> AfterCycleDuty = std::function<bool()>() ) :
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RandomGenerator(std::string(P["random_name"]), long(P["random_seed"])),
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report(&std::cout,int(P["verbosity"])),
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AllMoves(RandomGenerator),
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AllMeasures(),AllMeasuresAux(),
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Length_MC_Cycle(long(P["length_cycle"])), /// NOT NICE THIS EXPLICIT CAST : no unsigned in parameters, really ??
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NWarmIterations(long(P["n_warmup_cycles"])),
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NCycles(long(P["n_cycles"])),
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after_cycle_duty(AfterCycleDuty),
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sign_av(0) {}
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/**
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* Register move M with its probability of being proposed.
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* NB : the proposition_probability needs to be >0 but does not need to be
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* normalized. Normalization is automatically done with all the added moves
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* before starting the run
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*/
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template <typename MoveType>
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void add_move (MoveType && M, std::string name, double proposition_probability = 1.0) {
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static_assert( !std::is_pointer<MoveType>::value, "add_move in mc_generic takes ONLY values !");
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AllMoves.add(std::forward<MoveType>(M), name, proposition_probability);
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}
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/**
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* Register the Measure M
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*/
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template<typename MeasureType>
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void add_measure (MeasureType && M, std::string name) {
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static_assert( !std::is_pointer<MeasureType>::value, "add_measure in mc_generic takes ONLY values !");
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AllMeasures.insert(std::forward<MeasureType>(M), name);
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}
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/**
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* Register the precomputation
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*/
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template <typename MeasureAuxType> void add_measure_aux(std::shared_ptr<MeasureAuxType> p) { AllMeasuresAux.emplace_back(p); }
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/// get the average sign (to be called after collect_results)
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MCSignType average_sign() const { return sign_av; }
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/// get the current percents done
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uint64_t percent() const { return done_percent; }
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// An access to the random number generator
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random_generator & rng(){ return RandomGenerator;}
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/// Start the Monte Carlo
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bool start(MCSignType sign_init, std::function<bool ()> const & stop_callback) {
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assert(stop_callback);
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Timer.start();
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sign = sign_init; done_percent = 0; nmeasures = 0;
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sum_sign = 0;
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bool stop_it=false, finished = false;
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uint64_t NCycles_tot = NCycles+ NWarmIterations;
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report << std::endl << std::flush;
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for (NC =0; !stop_it; ++NC) {
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for (uint64_t k=1; (k<=Length_MC_Cycle); k++) { MCStepType::do_it(AllMoves,RandomGenerator,sign); }
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if (after_cycle_duty) {after_cycle_duty();}
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if (thermalized()) {
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nmeasures++;
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sum_sign += sign;
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for (auto &x : AllMeasuresAux) x();
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AllMeasures.accumulate(sign);
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}
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// recompute fraction done
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uint64_t dp = uint64_t(floor( ( NC*100.0) / (NCycles_tot-1)));
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if (dp>done_percent) { done_percent=dp; report << done_percent; report<<"%; "; report <<std::flush; }
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finished = ( (NC >= NCycles_tot -1) || converged () );
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stop_it = (stop_callback() || finished);
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}
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report << std::endl << std::endl << std::flush;
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Timer.stop();
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return finished;
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}
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/// Reduce the results of the measures, and reports some statistics
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void collect_results(boost::mpi::communicator const & c) {
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uint64_t nmeasures_tot;
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MCSignType sum_sign_tot;
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boost::mpi::reduce(c, nmeasures, nmeasures_tot, std::plus<uint64_t>(), 0);
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boost::mpi::reduce(c, sum_sign, sum_sign_tot, std::plus<MCSignType>(), 0);
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report(3) << "[Node "<<c.rank()<<"] Acceptance rate for all moves:\n" << AllMoves.get_statistics(c);
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report(3) << "[Node "<<c.rank()<<"] Simulation lasted: " << double(Timer) << " seconds" << std::endl;
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report(3) << "[Node "<<c.rank()<<"] Number of measures: " << nmeasures << std::endl;
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report(3) << "[Node "<<c.rank()<<"] Average sign: " << sum_sign / double(nmeasures) << std::endl << std::endl << std::flush;
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if (c.rank()==0) {
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sign_av = sum_sign_tot / double(nmeasures_tot);
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report(2) << "Total number of measures: " << nmeasures_tot << std::endl;
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report(2) << "Average sign: " << sign_av << std::endl << std::endl << std::flush;
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}
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AllMeasures.collect_results(c);
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}
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// do not use direcly, use the free function it is simpler to call...
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template<typename MeasureType> MeasureType & get_measure(std::string const & name) { return AllMeasures.template get_measure<MeasureType> (name); }
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template<typename MeasureType> MeasureType const & get_measure(std::string const & name) const { return AllMeasures.template get_measure<MeasureType> (name); }
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template<typename MoveType> MoveType & get_move (std::string const & name) { return AllMoves.template get_move<MoveType> (name); }
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template<typename MoveType> MoveType const & get_move (std::string const & name) const { return AllMoves.template get_move<MoveType> (name); }
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/// HDF5 interface
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friend void h5_write (h5::group g, std::string const & name, mc_generic const & mc){
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auto gr = g.create_group(name);
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h5_write(gr,"moves", mc.AllMoves);
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h5_write(gr,"measures", mc.AllMeasures);
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h5_write(gr,"length_monte_carlo_cycle", mc.Length_MC_Cycle);
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h5_write(gr,"number_cycle_requested", mc.NCycles);
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h5_write(gr,"number_warming_cycle_requested", mc.NWarmIterations);
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h5_write(gr,"number_cycle_done", mc.NC);
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h5_write(gr,"number_measure_done", mc.nmeasures);
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h5_write(gr,"sign", mc.sign);
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h5_write(gr,"sum_sign", mc.sum_sign);
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}
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/// HDF5 interface
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friend void h5_read (h5::group g, std::string const & name, mc_generic & mc){
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auto gr = g.open_group(name);
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h5_read(gr,"moves", mc.AllMoves);
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h5_read(gr,"measures", mc.AllMeasures);
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h5_read(gr,"length_monte_carlo_cycle", mc.Length_MC_Cycle);
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h5_read(gr,"number_cycle_requested", mc.NCycles);
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h5_read(gr,"number_warming_cycle_requested", mc.NWarmIterations);
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h5_read(gr,"number_cycle_done", mc.NC);
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h5_read(gr,"number_measure_done", mc.nmeasures);
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h5_read(gr,"sign", mc.sign);
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h5_read(gr,"sum_sign", mc.sum_sign);
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}
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private:
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random_generator RandomGenerator;
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move_set<MCSignType> AllMoves;
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measure_set<MCSignType> AllMeasures;
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std::vector<measure_aux> AllMeasuresAux;
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utility::report_stream report;
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uint64_t Length_MC_Cycle;/// Length of one Monte-Carlo cycle between 2 measures
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uint64_t NWarmIterations, NCycles;
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uint64_t nmeasures;
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MCSignType sum_sign;
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utility::timer Timer;
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std::function<bool()> after_cycle_duty;
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MCSignType sign, sign_av;
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uint64_t NC,done_percent;// NC = number of the cycle
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bool thermalized() const { return (NC>= NWarmIterations);}
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bool converged() const { return false;}
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};
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/// Retrieve a Measure given name and type. NB : the type is checked at runtime
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template<typename M,typename T1, typename T2> M & get_measure(mc_generic<T1,T2> & s, std::string const & name) { return s.template get_measure<M> (name); }
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template<typename M,typename T1, typename T2> M const & get_measure(mc_generic<T1,T2> const & s, std::string const & name) { return s.template get_measure<M> (name); }
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/// Retrieve a Measure given name and type. NB : the type is checked at runtime
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template<typename M,typename T1, typename T2> M * get_measure_aux(mc_generic<T1,T2> & s, std::string const & name) { return s.template get_measure_aux<M> (name); }
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template<typename M,typename T1, typename T2> M const * get_measure_aux(mc_generic<T1,T2> const & s, std::string const & name) { return s.template get_measure_aux<M> (name); }
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/// Retrieve a Move given name and type. NB : the type is checked at runtime
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template<typename M,typename T1, typename T2> M & get_move(mc_generic<T1,T2> & s, std::string const & name) { return s.template get_move<M> (name); }
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template<typename M,typename T1, typename T2> M const & get_move(mc_generic<T1,T2> const & s, std::string const & name) { return s.template get_move<M> (name); }
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}}// end namespace
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