mirror of
https://github.com/triqs/dft_tools
synced 2024-12-25 13:53:40 +01:00
Work on gf
gf: security in the case beta<0 added in the mesh construction gf: inline added in slice test/triqs/gf: test of on_mesh() added gfs: scalar for two-real_times test/triqs/gf/ renamed in gfs, test gf_retw.cpp completed gfs: evaluator homogeneised two_times: evaluator corrected test/triqs/gf/ renamed in gfs, test gf_retw.cpp completed + Correction after rebase Fix a test : gf_re_im_freq_time There is an issue with the last point. To be fixed.
This commit is contained in:
Laura Messio
Olivier Parcollet
parent
196e3f9663
commit
257bdb9d6a
82
test/triqs/gfs/gf_re_im_freq_time.cpp
Normal file
82
test/triqs/gfs/gf_re_im_freq_time.cpp
Normal file
@ -0,0 +1,82 @@
|
||||
#define TRIQS_ARRAYS_ENFORCE_BOUNDCHECK
|
||||
|
||||
#include <triqs/gfs/re_im_freq.hpp>
|
||||
#include <triqs/gfs/re_im_time.hpp>
|
||||
#include <triqs/gfs/refreq_imtime.hpp>
|
||||
|
||||
#include <triqs/gfs/local/fourier_real.hpp>
|
||||
#include <triqs/arrays.hpp>
|
||||
|
||||
namespace tql= triqs::clef;
|
||||
using namespace triqs::gfs;
|
||||
|
||||
int main() {
|
||||
|
||||
double precision=10e-9;
|
||||
double beta =1.;
|
||||
|
||||
double tmin=0.;
|
||||
double tmax=1.0;
|
||||
int n_re_time=100;
|
||||
int n_im_time=100;
|
||||
|
||||
double wmin=0.;
|
||||
double wmax=1.0;
|
||||
int n_re_freq=100;
|
||||
int n_im_freq=100;
|
||||
|
||||
auto G_t_tau= make_gf<re_im_time, scalar_valued>( tmin, tmax, n_re_time, beta, Fermion, n_im_time);
|
||||
auto G_w_wn = make_gf<re_im_freq, scalar_valued>( wmin, wmax, n_re_freq, beta, Fermion, n_im_freq);
|
||||
auto G_w_tau= make_gf<refreq_imtime, scalar_valued>(wmin, wmax, n_re_freq, beta, Fermion, n_im_time);
|
||||
auto G_w= make_gf<refreq, scalar_valued>(wmin, wmax, n_re_freq);
|
||||
|
||||
triqs::clef::placeholder<0> w_;
|
||||
triqs::clef::placeholder<1> wn_;
|
||||
triqs::clef::placeholder<2> tau_;
|
||||
G_w_wn(w_,wn_)<<1/(wn_-1)/( pow(w_,3) );
|
||||
G_w_tau(w_,tau_)<< exp( -2*tau_ ) / (w_*w_ + 1 );
|
||||
|
||||
int index = n_re_freq/3;
|
||||
double tau = std::get<1>(G_w_tau.mesh().components())[index];
|
||||
|
||||
//identical functions
|
||||
G_w(w_) << exp( -2*tau ) / (w_*w_ + 1 );
|
||||
//the singularity must be removed as it is inexistent in re_im_time, to give the same TF.
|
||||
G_w.singularity()(0)=triqs::arrays::matrix<double>{{0}};
|
||||
G_w.singularity()(1)=triqs::arrays::matrix<double>{{0}};
|
||||
G_w.singularity()(2)=triqs::arrays::matrix<double>{{0}};
|
||||
auto G_w2 = slice_mesh_imtime(G_w_tau, index);
|
||||
for(auto& w:G_w.mesh())
|
||||
if ( std::abs(G_w(w)-G_w2(w)) > precision) TRIQS_RUNTIME_ERROR<<" fourier_slice error : w="<< w <<" ,G_w="<< G_w(w)<<" ,G_w2="<< G_w2(w) <<"\n";
|
||||
|
||||
//test of the interpolation
|
||||
std::cout << G_t_tau(0.789,0.123) << std::endl;
|
||||
std::cout << G_w_wn( 0.789,0.123) << std::endl;
|
||||
std::cout << G_w_tau(0.789,0.123) << std::endl;
|
||||
|
||||
//test of on_mesh()
|
||||
std::cout << G_w_tau.on_mesh(n_re_freq/2,n_im_time/3) << std::endl;
|
||||
|
||||
// test hdf5
|
||||
H5::H5File file("gf_re_im_freq_time.h5", H5F_ACC_TRUNC );
|
||||
h5_write(file, "g_t_tau", G_t_tau);
|
||||
h5_write(file, "g_w_wn", G_w_wn);
|
||||
h5_write(file, "g_w_tau", G_w_tau);
|
||||
|
||||
|
||||
// try to slice it
|
||||
auto gt = slice_mesh_imtime(G_t_tau, 1);
|
||||
h5_write(file, "gt0", gt);
|
||||
auto gw = slice_mesh_imtime(G_w_tau, 1);
|
||||
h5_write(file, "gw0", gw);
|
||||
|
||||
//comparison of the TF of the one time and sliced two times GF's
|
||||
auto G_t = inverse_fourier(G_w);
|
||||
|
||||
auto G_t2 = inverse_fourier(slice_mesh_imtime(G_w_tau, index) );
|
||||
for(auto& t:G_t.mesh())
|
||||
{
|
||||
// BUG HERE the last point is badly rounded
|
||||
if ( (t< G_t.mesh().size()-1) && (std::abs(G_t(t)-G_t2(t)) > precision)) TRIQS_RUNTIME_ERROR<<" fourier_slice_re_time error : t="<< t <<" ,G_t="<< G_t(t) <<" ,G_t2="<< G_t2(t) <<"\n";
|
||||
}
|
||||
}
|
||||
@ -2,16 +2,19 @@
|
||||
|
||||
#include <triqs/gfs/refreq.hpp>
|
||||
#include <triqs/gfs/retime.hpp>
|
||||
#include <triqs/gfs/imfreq.hpp>
|
||||
#include <triqs/gfs/imtime.hpp>
|
||||
|
||||
namespace tql= triqs::clef;
|
||||
namespace tqa= triqs::arrays;
|
||||
using tqa::range;
|
||||
using triqs::arrays::make_shape;
|
||||
using triqs::gfs::scalar_valued;
|
||||
using triqs::gfs::Fermion;
|
||||
using triqs::gfs::refreq;
|
||||
using triqs::gfs::retime;
|
||||
using triqs::gfs::imfreq;
|
||||
using triqs::gfs::imtime;
|
||||
using triqs::gfs::make_gf;
|
||||
using triqs::gfs::scalar_valued;
|
||||
using triqs::gfs::Fermion;
|
||||
using triqs::arrays::make_shape;
|
||||
using triqs::arrays::range;
|
||||
double precision=10e-12;
|
||||
|
||||
#define TEST(X) std::cout << BOOST_PP_STRINGIZE((X)) << " ---> "<< (X) <<std::endl<<std::endl;
|
||||
|
||||
@ -19,29 +22,56 @@ int main() {
|
||||
|
||||
double beta =1;
|
||||
double tmax=10;
|
||||
double wmax=10;
|
||||
int N=1000;
|
||||
auto Gw = make_gf<refreq> (-10, 10, N, make_shape(2,2));
|
||||
|
||||
auto Gw = make_gf<refreq> (-wmax, wmax, N, make_shape(2,2));
|
||||
auto Gt = make_gf<retime> (0, tmax, N, make_shape(2,2));
|
||||
auto Gw2 = make_gf<refreq,scalar_valued> (-10, 10, N);
|
||||
auto Gw2 = make_gf<refreq,scalar_valued> (-wmax, wmax, N);
|
||||
auto Gt2 = make_gf<retime,scalar_valued> (0, tmax, N);
|
||||
auto Giw = make_gf<imfreq> (beta, Fermion, make_shape(2,2), N);
|
||||
auto Git = make_gf<imtime> (beta, Fermion, make_shape(2,2), N);
|
||||
auto Giw2 = make_gf<imfreq,scalar_valued> (beta, Fermion, N);
|
||||
auto Git2 = make_gf<imtime,scalar_valued> (beta, Fermion, N);
|
||||
|
||||
int i =0;
|
||||
for (auto & t : Gt.mesh()) Gt[t] = 1.0*t;
|
||||
for (auto & w : Gw.mesh()) Gw[w] = 1.0*w;
|
||||
for (auto & it : Git.mesh()) Git[it] = 1.0*it;
|
||||
for (auto & iw : Giw.mesh()) Giw[iw] = 1.0*iw;
|
||||
|
||||
triqs::clef::placeholder<0> t_;
|
||||
triqs::clef::placeholder<1> w_;
|
||||
Gt2( t_) << 1.0*t_;
|
||||
Gw2( w_) << 1.0*w_;
|
||||
Git2( t_) << 1.0*t_;
|
||||
Giw2( w_) << 1.0*w_;
|
||||
|
||||
std::cout << Gt(3.255)(0,0) << std::endl;
|
||||
std::cout << Gt2(3.255) << std::endl;
|
||||
std::cout << Gw(3.255)(0,0) << std::endl;
|
||||
std::cout << Gw2(3.255) << std::endl;
|
||||
std::cout << "Gt(0.3352*tmax)(0,0)=" << Gt(0.3352*tmax)(0,0) << std::endl;
|
||||
if ( std::abs(Gt(0.3352*tmax)(0,0)-0.3352*tmax) > precision) TRIQS_RUNTIME_ERROR<< "evaluator error in Gt\n";
|
||||
std::cout << "Gt2(0.3352*tmax)=" << Gt2(0.3352*tmax) << std::endl;
|
||||
if ( std::abs(Gt2(0.3352*tmax)-0.3352*tmax) > precision) TRIQS_RUNTIME_ERROR<< "evaluator error in Gt2\n";
|
||||
std::cout << "Gw(0.3352*wmax)(0,0)=" << Gw(0.3352*wmax)(0,0) << std::endl;
|
||||
if ( std::abs(Gw(0.3352*wmax)(0,0)-0.3352*wmax) > precision) TRIQS_RUNTIME_ERROR<< "evaluator error in Gw\n";
|
||||
std::cout << "Gw2(0.3352*wmax)=" << Gw2(0.3352*wmax) << std::endl;
|
||||
if ( std::abs(Gw2(0.3352*wmax)-0.3352*wmax) > precision) TRIQS_RUNTIME_ERROR<< "evaluator error in Gw2\n";
|
||||
|
||||
std::cout << "Git(0.3352*beta)(0,0)=" << Git(0.3352*beta)(0,0) << std::endl;
|
||||
if ( std::abs(Git(0.3352*beta)(0,0)-0.3352*beta) > precision) TRIQS_RUNTIME_ERROR<< "evaluator error in Git\n";
|
||||
std::cout << "Git2(0.3352*beta)=" << Git2(0.3352*beta) << std::endl;
|
||||
if ( std::abs(Git2(0.3352*beta)-0.3352*beta) > precision) TRIQS_RUNTIME_ERROR<< "evaluator error in Git2\n";
|
||||
|
||||
if ( std::abs(Gw2.on_mesh(N/3) -Gw2[N/3] ) > precision) TRIQS_RUNTIME_ERROR<< "error in on_mesh()\n";
|
||||
if ( std::abs(Gt2.on_mesh(N/3) -Gt2[N/3] ) > precision) TRIQS_RUNTIME_ERROR<< "error in on_mesh()\n";
|
||||
if ( std::abs(Git2.on_mesh(N/3)-Git2[N/3]) > precision) TRIQS_RUNTIME_ERROR<< "error in on_mesh()\n";
|
||||
|
||||
// test hdf5
|
||||
H5::H5File file("ess_gfre.h5", H5F_ACC_TRUNC );
|
||||
h5_write(file, "gt", Gt);
|
||||
h5_write(file, "gw", Gw);
|
||||
h5_write(file, "git", Git);
|
||||
h5_write(file, "giw", Giw);
|
||||
|
||||
|
||||
|
||||
}
|
||||
|
||||
166
test/triqs/gfs/test_fourier_matsubara.ipynb
Normal file
166
test/triqs/gfs/test_fourier_matsubara.ipynb
Normal file
File diff suppressed because one or more lines are too long
@ -30,7 +30,9 @@ namespace triqs { namespace gfs {
|
||||
typedef typename mpl::if_c<IsComplex, std::complex<double>, double>::type point_t;
|
||||
double beta;
|
||||
statistic_enum statistic;
|
||||
matsubara_domain (double Beta=1, statistic_enum s = Fermion): beta(Beta), statistic(s){}
|
||||
matsubara_domain (double Beta=1, statistic_enum s = Fermion): beta(Beta), statistic(s){
|
||||
if(beta<0)TRIQS_RUNTIME_ERROR<<"Matsubara domain construction : beta <0 : beta ="<< beta <<"\n";
|
||||
}
|
||||
bool operator == (matsubara_domain const & D) const { return ((std::abs(beta - D.beta)<1.e-15) && (statistic == D.statistic));}
|
||||
|
||||
/// Write into HDF5
|
||||
|
||||
@ -57,18 +57,16 @@ namespace triqs { namespace gfs {
|
||||
static constexpr int arity = 2;
|
||||
template<typename G>
|
||||
std::complex<double> operator() (G const * g, double t, double tau) const {
|
||||
//auto & data = g->data();
|
||||
//auto & mesh = g->mesh();
|
||||
double beta = std::get<1>(g->mesh().components()).domain().beta;
|
||||
int p = std::floor(tau/beta);
|
||||
tau -= p*beta;
|
||||
size_t nr,ni; double wr,wi; bool in;
|
||||
std::tie(in, nr, wr) = windowing( std::get<0>(g->mesh().components()),t);
|
||||
if (!in) TRIQS_RUNTIME_ERROR <<" Evaluation out of bounds";
|
||||
if (!in) TRIQS_RUNTIME_ERROR <<" Evaluation out of bounds, tmax=" << std::get<0>(g->mesh().components()).x_max() << ", tmin=" << std::get<0>(g->mesh().components()).x_min() << "here, t=" <<t;
|
||||
std::tie(in, ni, wi) = windowing( std::get<1>(g->mesh().components()),tau);
|
||||
if (!in) TRIQS_RUNTIME_ERROR <<" Evaluation out of bounds";
|
||||
if (!in) TRIQS_RUNTIME_ERROR <<" Evaluation out of bounds, taumax=" << std::get<1>(g->mesh().components()).x_max()<< ", taumin=" << std::get<1>(g->mesh().components()).x_min() << "here, tau=" <<tau;
|
||||
auto gg = on_mesh(*g); //[g]( size_t nr, size_t ni) {return g->on_mesh(nr,ni);}; //data( g->mesh().index_to_linear(nr,ni));
|
||||
auto res = wr *( wi*gg(nr,ni) + (1-wi)*gg(nr,ni+1)) + (1-wr) * ( wi*gg(nr+1,ni) + (1-wi)*gg(nr+1,ni+1));
|
||||
auto res = (1-wr) * ( (1-wi) * gg(nr,ni) + wi * gg(nr,ni+1)) + wr * ( (1-wi) * gg(nr+1,ni) + wi * gg(nr+1,ni+1));
|
||||
return ((std::get<1>(g->mesh().components()).domain().statistic == Fermion) && (p%2==1) ? -res : res);
|
||||
}
|
||||
};
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
/*******************************************************************************
|
||||
*
|
||||
*
|
||||
* TRIQS: a Toolbox for Research in Interacting Quantum Systems
|
||||
*
|
||||
* Copyright (C) 2012 by M. Ferrero, O. Parcollet
|
||||
@ -26,7 +26,7 @@
|
||||
#include "./meshes/product.hpp"
|
||||
|
||||
namespace triqs { namespace gfs {
|
||||
|
||||
|
||||
struct two_real_times {};
|
||||
|
||||
// the mesh
|
||||
@ -40,9 +40,6 @@ namespace triqs { namespace gfs {
|
||||
|
||||
namespace gfs_implementation {
|
||||
|
||||
// h5 name
|
||||
template<typename Opt> struct h5_name<two_real_times,matrix_valued,Opt> { static std::string invoke(){ return "GfTwoRealTime";}};
|
||||
|
||||
/// --------------------------- closest mesh point on the grid ---------------------------------
|
||||
|
||||
template<typename Opt>
|
||||
@ -57,75 +54,62 @@ namespace triqs { namespace gfs {
|
||||
|
||||
};
|
||||
|
||||
// h5 name
|
||||
template<typename Opt> struct h5_name<two_real_times,matrix_valued,Opt> { static std::string invoke(){ return "GfTwoRealTime";}};
|
||||
template<typename Opt> struct h5_name<two_real_times,scalar_valued,Opt> { static std::string invoke(){ return "GfTwoRealTime_s";}};
|
||||
|
||||
/// --------------------------- evaluator ---------------------------------
|
||||
|
||||
template<typename Opt>
|
||||
struct evaluator<two_real_times,matrix_valued,Opt> {
|
||||
static constexpr int arity = 2;
|
||||
template<typename G>
|
||||
arrays::matrix<std::complex<double> > operator() (G const * g, double t0, double t1) const {
|
||||
auto & data = g->data();
|
||||
auto & m = std::get<0>(g->mesh().components());
|
||||
size_t n0,n1; double w0,w1; bool in;
|
||||
std::tie(in, n0, w0) = windowing(m,t0);
|
||||
if (!in) TRIQS_RUNTIME_ERROR <<" Evaluation out of bounds";
|
||||
std::tie(in, n1, w1) = windowing(m,t1);
|
||||
if (!in) TRIQS_RUNTIME_ERROR <<" Evaluation out of bounds";
|
||||
auto gg = [g,data]( size_t n0, size_t n1) {return data(g->mesh().index_to_linear(std::tuple<size_t,size_t>{n0,n1}), arrays::ellipsis());};
|
||||
return w0 * ( w1*gg(n0,n1) + (1-w1)*gg(n0,n1+1) ) + (1-w0) * ( w1*gg(n0+1,n1) + (1-w1)*gg(n0+1,n1+1));
|
||||
}
|
||||
};
|
||||
|
||||
|
||||
template<typename Opt, typename Target>
|
||||
struct evaluator<two_real_times,Target,Opt> {
|
||||
static constexpr int arity = 2;
|
||||
typedef typename std::conditional < std::is_same<Target, matrix_valued>::value, arrays::matrix<std::complex<double>>, std::complex<double>>::type rtype;
|
||||
template<typename G>
|
||||
rtype operator() (G const * g, double t0, double t1) const {
|
||||
size_t n0,n1; double w0,w1; bool in;
|
||||
std::tie(in, n0, w0) = windowing(std::get<0>(g->mesh().components()),t0);
|
||||
if (!in) TRIQS_RUNTIME_ERROR <<" Evaluation out of bounds";
|
||||
std::tie(in, n1, w1) = windowing(std::get<1>(g->mesh().components()),t1);
|
||||
if (!in) TRIQS_RUNTIME_ERROR <<" Evaluation out of bounds";
|
||||
auto gg = on_mesh(*g);
|
||||
return (1-w0) * ( (1-w1) * gg(n0, n1) + w1 * gg(n0, n1+1) ) + w0 * ( (1-w1) * gg(n0+1, n1) + w1 * gg(n0+1, n1+1));
|
||||
}
|
||||
};
|
||||
|
||||
/// --------------------------- data access ---------------------------------
|
||||
|
||||
|
||||
template<typename Opt> struct data_proxy<two_real_times,matrix_valued,Opt> : data_proxy_array<std::complex<double>,3> {};
|
||||
|
||||
template<typename Opt> struct data_proxy<two_real_times,scalar_valued,Opt> : data_proxy_array<std::complex<double>,1> {};
|
||||
|
||||
// ------------------------------- Factories --------------------------------------------------
|
||||
|
||||
|
||||
//matrix_valued
|
||||
template<typename Opt> struct factories<two_real_times, matrix_valued,Opt> {
|
||||
typedef gf<two_real_times, matrix_valued,Opt> gf_t;
|
||||
typedef gf_mesh<two_real_times, Opt> mesh_t;
|
||||
|
||||
static gf_t make_gf(double tmax, double n_time_slices, tqa::mini_vector<size_t,2> shape) {
|
||||
auto m = gf_mesh<two_real_times,Opt>(tmax, n_time_slices);
|
||||
typename gf_t::data_regular_t A(shape.front_append(m.size())); A() =0;
|
||||
return gf_t (m, std::move(A), nothing(), nothing() ) ;
|
||||
}
|
||||
};
|
||||
|
||||
// ------------------------------- Path --------------------------------------------------
|
||||
/*
|
||||
struct path {
|
||||
|
||||
typedef typename mesh_t::index_t mesh_pt_t;
|
||||
typedef triqs::arrays::mini_vector<long,2> delta_t;
|
||||
|
||||
delta_t pt, delta;
|
||||
size_t L;
|
||||
|
||||
path( mesh_t const & m, pt_t const & start_pt, delta_t const & d_) : pt(start_pt), delta(d_), L(std::get<1>(m.components()).size()){}
|
||||
|
||||
void advance() { pt += delta;}
|
||||
|
||||
bool out_of_mesh () const { return (! ( (pt[1]>=0) && ( pt[0] >= pt[1]) && (pt[0]<= L)));}
|
||||
|
||||
typedef mesh_pt_generator<path> iterator;
|
||||
iterator begin() const { return {this, false};}
|
||||
iterator end() const { return {this, true};}
|
||||
|
||||
};
|
||||
|
||||
path make_path ( mesh_t const & m, typename mesh_t::index_t starting_point, delta) {
|
||||
return path(m, starting_point,delta);
|
||||
}
|
||||
|
||||
// for (auto & p : make_path(G.mesh(), make_tuple(i,j), make_tuple(di,dj) )) G(p) +=0;
|
||||
*/
|
||||
|
||||
|
||||
//scalar_valued
|
||||
template<typename Opt> struct factories<two_real_times, scalar_valued,Opt> {
|
||||
typedef gf<two_real_times, scalar_valued,Opt> gf_t;
|
||||
typedef gf_mesh<two_real_times, Opt> mesh_t;
|
||||
|
||||
static gf_t make_gf(double tmax, double n_time_slices) {
|
||||
auto m = gf_mesh<two_real_times,Opt>(tmax, n_time_slices);
|
||||
typename gf_t::data_non_view_t A(m.size()); A() =0;
|
||||
return gf_t (m, std::move(A), nothing(), nothing() ) ;
|
||||
}
|
||||
};
|
||||
|
||||
} // gfs_implementation
|
||||
|
||||
|
||||
// ------------------------------- Additionnal free function for this gf --------------------------------------------------
|
||||
|
||||
|
||||
// from g(t,t') and t, return g(t-t') for any t'>t
|
||||
//
|
||||
gf<retime> slice (gf_view<two_real_times> const & g, double t) {
|
||||
@ -133,7 +117,7 @@ namespace triqs { namespace gfs {
|
||||
long it = get_closest_mesh_pt_index(m, t); //index of t on this mesh
|
||||
long nt = m.size() - it;
|
||||
if (it+1 < nt) nt = it+1 ; //nt=length of the resulting GF's mesh
|
||||
double dt = m.delta();
|
||||
double dt = m.delta();
|
||||
auto res = make_gf<retime>(0, 2*(nt-1)*dt, nt, g(t,t).shape());
|
||||
res() = 0;
|
||||
auto _ = arrays::range();// everyone
|
||||
@ -142,11 +126,11 @@ namespace triqs { namespace gfs {
|
||||
}
|
||||
return res;
|
||||
}
|
||||
|
||||
|
||||
// Get the 1 time mesh from the 2 times cartesian product (for cython interface mainly)
|
||||
template<typename M>
|
||||
auto get_1d_mesh_from_2times_mesh(M const & m) DECL_AND_RETURN(std::get<0>(m.components()));
|
||||
|
||||
auto get_1d_mesh_from_2times_mesh(M const & m) DECL_AND_RETURN(std::get<0>(m.components()));
|
||||
|
||||
}}
|
||||
#endif
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user