mirror of
https://github.com/triqs/dft_tools
synced 2024-11-01 03:33:50 +01:00
290 lines
12 KiB
C++
290 lines
12 KiB
C++
/*******************************************************************************
|
|
*
|
|
* TRIQS: a Toolbox for Research in Interacting Quantum Systems
|
|
*
|
|
* Copyright (C) 2011-2013 by M. Ferrero, O. Parcollet
|
|
*
|
|
* TRIQS is free software: you can redistribute it and/or modify it under the
|
|
* terms of the GNU General Public License as published by the Free Software
|
|
* Foundation, either version 3 of the License, or (at your option) any later
|
|
* version.
|
|
*
|
|
* TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
|
|
* WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
|
|
* FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
|
|
* details.
|
|
*
|
|
* You should have received a copy of the GNU General Public License along with
|
|
* TRIQS. If not, see <http://www.gnu.org/licenses/>.
|
|
*
|
|
******************************************************************************/
|
|
#ifndef TRIQS_TOOLS_MC_MOVE_SET2_H
|
|
#define TRIQS_TOOLS_MC_MOVE_SET2_H
|
|
#include <triqs/utility/report_stream.hpp>
|
|
#include <triqs/utility/exceptions.hpp>
|
|
#include <functional>
|
|
#include <boost/mpi.hpp>
|
|
#include "./random_generator.hpp"
|
|
#include "./impl_tools.hpp"
|
|
|
|
namespace triqs { namespace mc_tools {
|
|
|
|
// mini concept checking
|
|
template<typename MCSignType, typename T, typename Enable=MCSignType> struct has_attempt : std::false_type {};
|
|
template<typename MCSignType, typename T> struct has_attempt <MCSignType, T, decltype(MCSignType(std::declval<T>().attempt()))> : std::true_type {};
|
|
|
|
template<typename MCSignType, typename T, typename Enable=MCSignType> struct has_accept : std::false_type {};
|
|
template<typename MCSignType, typename T> struct has_accept <MCSignType,T, decltype(std::declval<T>().accept())> : std::true_type {};
|
|
|
|
template<typename T, typename Enable=void> struct has_reject : std::false_type {};
|
|
template<typename T> struct has_reject<T, decltype(std::declval<T>().reject())> : std::true_type {};
|
|
|
|
//----------------------------------
|
|
|
|
template<typename MCSignType>
|
|
class move {
|
|
|
|
std::shared_ptr<void> impl_;
|
|
std::function<move()> clone_;
|
|
size_t hash_;
|
|
std::string type_name_;
|
|
|
|
std::function<MCSignType()> attempt_, accept_;
|
|
std::function<void()> reject_;
|
|
std::function<void(h5::group, std::string const &)> h5_r, h5_w;
|
|
|
|
uint64_t NProposed, Naccepted;
|
|
double acceptance_rate_;
|
|
|
|
template<typename MoveType>
|
|
void construct_delegation (MoveType * p) {
|
|
impl_= std::shared_ptr<void> (p);
|
|
hash_ = typeid(MoveType).hash_code();
|
|
type_name_ = typeid(MoveType).name();
|
|
clone_ = [p](){return MoveType(*p);};
|
|
attempt_ = [p](){return p->attempt();};
|
|
accept_ = [p](){return p->accept();};
|
|
reject_ = [p](){p->reject();};
|
|
h5_r = make_h5_read(p); // make_h5_read in impl_tools
|
|
h5_w = make_h5_write(p);
|
|
NProposed=0;
|
|
Naccepted=0;
|
|
acceptance_rate_ =-1;
|
|
}
|
|
|
|
public :
|
|
|
|
template<typename MoveType>
|
|
move (MoveType && p ) {
|
|
static_assert( is_move_constructible<MoveType>::value, "This move is not MoveConstructible");
|
|
static_assert( has_attempt<MCSignType,MoveType>::value, "This move has no attempt method (or is has an incorrect signature) !");
|
|
static_assert( has_accept<MCSignType,MoveType>::value, "This move has no accept method (or is has an incorrect signature) !");
|
|
static_assert( has_reject<MoveType>::value, "This move has no reject method (or is has an incorrect signature) !");
|
|
construct_delegation( new typename std::remove_reference<MoveType>::type(std::forward<MoveType>(p)));
|
|
}
|
|
|
|
// Close to value semantics. Everyone at the end call move = ...
|
|
// no default constructor.
|
|
move(move const &rhs) {*this = rhs;}
|
|
move(move &rhs) {*this = rhs;} // to avoid clash with tempalte construction !
|
|
move(move && rhs) { *this = std::move(rhs);}
|
|
move & operator = (move const & rhs) { *this = rhs.clone_(); return *this;}
|
|
move & operator = (move && rhs) = default;
|
|
|
|
MCSignType attempt(){ NProposed++; return attempt_();}
|
|
MCSignType accept() { Naccepted++; return accept_(); }
|
|
void reject() { reject_(); }
|
|
|
|
double acceptance_rate() const { return acceptance_rate_;}
|
|
|
|
void collect_statistics(boost::mpi::communicator const & c) {
|
|
uint64_t nacc_tot=0, nprop_tot=1;
|
|
boost::mpi::reduce(c, Naccepted, nacc_tot, std::plus<uint64_t>(), 0);
|
|
boost::mpi::reduce(c, NProposed, nprop_tot, std::plus<uint64_t>(), 0);
|
|
acceptance_rate_ = nacc_tot/static_cast<double>(nprop_tot);
|
|
}
|
|
|
|
// true iif the stored object has type MoveType Cf hash_code doc.
|
|
template<typename MoveType> bool has_type() const { return (typeid(MoveType).hash_code() == hash_); };
|
|
|
|
template<typename MoveType> void check_type() const {
|
|
if (!(has_type<MoveType>()))
|
|
TRIQS_RUNTIME_ERROR << "Trying to retrieve a move of type "<< typeid(MoveType).name() << " from a move of type "<< type_name_;
|
|
};
|
|
|
|
// retrieve an object of the correct type
|
|
template<typename MoveType> MoveType & get() { check_type<MoveType>(); return *(static_cast<MoveType *>(impl_.get())); }
|
|
template<typename MoveType> MoveType const & get() const { check_type<MoveType>(); return *(static_cast<MoveType const *>(impl_.get())); }
|
|
|
|
// redirect the h5 call to the object lambda, if it not empty (i.e. if the underlying object can be called with h5_read/write
|
|
friend void h5_write (h5::group g, std::string const & name, move const & m){ if (m.h5_w) m.h5_w(g,name);};
|
|
friend void h5_read (h5::group g, std::string const & name, move & m) { if (m.h5_r) m.h5_r(g,name);};
|
|
};
|
|
|
|
//--------------------------------------------------------------------
|
|
|
|
/// A vector of (moves, proposition_probability), which is also a move itself
|
|
template<typename MCSignType>
|
|
class move_set {
|
|
std::vector<move<MCSignType> > move_vec;
|
|
std::vector<std::string> names_;
|
|
move<MCSignType> * current;
|
|
size_t current_move_number;
|
|
random_generator * RNG;
|
|
std::vector<double> Proba_Moves, Proba_Moves_Acc_Sum;
|
|
MCSignType try_sign_ratio;
|
|
uint64_t debug_counter;
|
|
public:
|
|
|
|
///
|
|
move_set(random_generator & R): RNG(&R) { Proba_Moves.push_back(0); debug_counter=0;}
|
|
|
|
///
|
|
move_set(move_set const &) = default;
|
|
move_set(move_set &&) = default;
|
|
move_set& operator = (move_set const &) = default;
|
|
move_set& operator = (move_set &&) = default;
|
|
|
|
/**
|
|
* Add move M with its probability of being proposed.
|
|
* NB : the proposition_probability needs to be >0 but does not need to be
|
|
* normalized. Normalization is automatically done with all the added moves
|
|
* before starting the run
|
|
*/
|
|
template <typename MoveType>
|
|
void add (MoveType && M, std::string name, double proposition_probability) {
|
|
move_vec.emplace_back(std::forward<MoveType>(M));
|
|
assert(proposition_probability >=0);
|
|
Proba_Moves.push_back(proposition_probability);
|
|
names_.push_back(name);
|
|
normaliseProba();// ready to run after each add !
|
|
}
|
|
|
|
/**
|
|
* - Picks up one of the move at random (weighted by their proposition probability),
|
|
* - Call attempt method of that move
|
|
* - Returns the metropolis ratio R (see move concept).
|
|
* The sign ratio returned by the try method of the move is kept.
|
|
*/
|
|
double attempt() {
|
|
assert( Proba_Moves_Acc_Sum.size()>0);
|
|
// Choice of move with its probability
|
|
double proba = (*RNG)(); assert(proba>=0);
|
|
current_move_number =0; while (proba >= Proba_Moves_Acc_Sum[current_move_number] ) { current_move_number++;}
|
|
assert(current_move_number>0); assert(current_move_number<=move_vec.size());
|
|
current_move_number--;
|
|
current = & move_vec[current_move_number];
|
|
#ifdef TRIQS_TOOLS_MC_DEBUG
|
|
std::cerr << "*******************************************************"<< std::endl;
|
|
std::cerr << "move number : " << debug_counter++ << std::endl;
|
|
std::cerr << "Name of the proposed move: " << name_of_currently_selected() << std::endl;
|
|
std::cerr <<" Proposition probability = "<<proba<<std::endl;
|
|
#endif
|
|
MCSignType rate_ratio = current->attempt();
|
|
if (!std::isfinite(std::abs(rate_ratio)))
|
|
TRIQS_RUNTIME_ERROR<<"Monte Carlo Error : the rate is not finite in move "<<name_of_currently_selected();
|
|
double abs_rate_ratio = std::abs(rate_ratio);
|
|
#ifdef TRIQS_TOOLS_MC_DEBUG
|
|
std::cerr << " Metropolis ratio " << rate_ratio<<". Abs(Metropolis ratio) " <<abs_rate_ratio << std::endl;
|
|
#endif
|
|
assert ((abs_rate_ratio>=0));
|
|
try_sign_ratio = ( abs_rate_ratio> 1.e-14 ? rate_ratio/abs_rate_ratio : 1); // keep the sign
|
|
return abs_rate_ratio;
|
|
}
|
|
|
|
/**
|
|
* accept the move previously selected and tried.
|
|
* Returns the Sign computed as, if M is the move :
|
|
* Sign = sign (M.attempt()) * M.accept()
|
|
*/
|
|
MCSignType accept() {
|
|
MCSignType accept_sign_ratio = current->accept();
|
|
// just make sure that accept_sign_ratio is a sign!
|
|
assert(std::abs(std::abs(accept_sign_ratio)-1.0) < 1.e-10);
|
|
#ifdef TRIQS_TOOLS_MC_DEBUG
|
|
std::cerr.setf(std::ios::scientific, std::ios::floatfield);
|
|
std::cerr<<" ... Move accepted"<<std::endl;
|
|
std::cerr<<" try_sign_ratio = " << try_sign_ratio <<std::endl;
|
|
std::cerr<<" accept_sign_ratio = "<< accept_sign_ratio <<std::endl;
|
|
std::cerr<<" their product = "<< try_sign_ratio* accept_sign_ratio <<std::endl;
|
|
#endif
|
|
return try_sign_ratio * accept_sign_ratio;
|
|
}
|
|
|
|
/** reject the move : Call the reject() method of the move previously selected
|
|
*/
|
|
void reject() {
|
|
#ifdef TRIQS_TOOLS_MC_DEBUG
|
|
std::cerr<<" ... Move rejected"<<std::endl;
|
|
#endif
|
|
current->reject();
|
|
}
|
|
|
|
/// Pretty printing of the acceptance probability of the moves.
|
|
std::string get_statistics(boost::mpi::communicator const & c, int shift = 0) {
|
|
std::ostringstream s;
|
|
for (unsigned int u =0; u< move_vec.size(); ++u) {
|
|
move_vec[u].collect_statistics(c);
|
|
for(int i=0; i<shift; i++) s << " ";
|
|
if (move_vec[u].template has_type<move_set>()) {
|
|
auto & ms = move_vec[u].template get<move_set>();
|
|
s << "Move set " << names_[u] << ": " << move_vec[u].acceptance_rate() << "\n";
|
|
s << ms.get_statistics(c,shift+2);
|
|
} else {
|
|
s << "Move " << names_[u] << ": " << move_vec[u].acceptance_rate() << "\n";
|
|
}
|
|
}
|
|
return s.str();
|
|
}
|
|
|
|
private:
|
|
|
|
void normaliseProba() { // Computes the normalised accumulated probability
|
|
if (move_vec.size() ==0) TRIQS_RUNTIME_ERROR<<" no moves registered";
|
|
double acc = 0;
|
|
Proba_Moves_Acc_Sum.clear();
|
|
for (unsigned int u = 0; u<Proba_Moves.size(); ++u) acc+=Proba_Moves[u];assert(acc>0);
|
|
for (unsigned int u = 0; u<Proba_Moves.size(); ++u) Proba_Moves_Acc_Sum.push_back(Proba_Moves[u]/acc);
|
|
for (unsigned int u = 1; u<Proba_Moves_Acc_Sum.size(); ++u) Proba_Moves_Acc_Sum[u] += Proba_Moves_Acc_Sum[u-1];
|
|
assert(std::abs(Proba_Moves_Acc_Sum[Proba_Moves_Acc_Sum.size()-1] -1)<1.e-13);
|
|
Proba_Moves_Acc_Sum[Proba_Moves_Acc_Sum.size()-1] += 0.001;
|
|
// I shift the last proba acc so that even if random number in onecycle is 1 it is below that bound
|
|
assert(Proba_Moves_Acc_Sum.size()==move_vec.size()+1);
|
|
}
|
|
|
|
std::string name_of_currently_selected() const { return names_[current_move_number];}
|
|
|
|
public :
|
|
|
|
// HDF5 interface
|
|
friend void h5_write (h5::group g, std::string const & name, move_set const & ms){
|
|
auto gr = g.create_group(name);
|
|
for (size_t u=0; u<ms.move_vec.size(); ++u) h5_write(gr,ms.names_[u],ms.move_vec[u]);
|
|
}
|
|
|
|
friend void h5_read (h5::group g, std::string const & name, move_set & ms){
|
|
auto gr = g.open_group(name);
|
|
for (size_t u=0; u<ms.move_vec.size(); ++u) h5_read(gr,ms.names_[u],ms.move_vec[u]);
|
|
}
|
|
|
|
// access to the move, given its type, with dynamical type check
|
|
template<typename MoveType>
|
|
MoveType & get_move(std::string const & name) {
|
|
int u=0; for (;u<names_.size();++u) { if (names_[u] == name) break;}
|
|
if (u == names_.size()) TRIQS_RUNTIME_ERROR << " Move " << name << " unknown";
|
|
return move_vec[u].template get<MoveType>();
|
|
}
|
|
|
|
template<typename MoveType>
|
|
MoveType const & get_move(std::string const & name) const {
|
|
int u=0; for (;u<names_.size();++u) { if (names_[u] == name) break;}
|
|
if (u == names_.size()) TRIQS_RUNTIME_ERROR << " Move " << name << " unknown";
|
|
return move_vec[u].template get<MoveType>();
|
|
}
|
|
|
|
};// class move_set
|
|
|
|
}}// end namespace
|
|
#endif
|
|
|