mirror of
https://github.com/triqs/dft_tools
synced 2024-12-27 23:03:51 +01:00
4af1afbdaf
- For users : only change is :
H5::H5File in apps. to be replaced by triqs::h5::file, same API.
- using only the C API because :
- it is cleaner, better documented, more examples.
- it is the native hdf5 interface.
- simplify the installation e.g. on mac. Indeed, hdf5 is
usually installed without C++ interface, which is optional.
E.g. EPD et al., brew by default.
Also the infamous mpi+ hdf5_cpp bug, for which we have no clean solution.
- clean the notion of parent of a group. Not needed, better iterate function in C LT API.
- modified doc : no need for C++ bindings any more.
- modified cmake to avoid requiring CPP bindings.
109 lines
3.9 KiB
C++
109 lines
3.9 KiB
C++
#define TRIQS_ARRAYS_ENFORCE_BOUNDCHECK
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#include <triqs/gfs.hpp>
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#include <triqs/gfs/local/fourier_real.hpp>
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namespace tql= triqs::clef;
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using namespace triqs::gfs;
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namespace h5 = triqs::h5;
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int main() {
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try {
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double beta =1.;
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double tmin=0.;
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double tmax=1.0;
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int n_re_time=100;
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int n_im_time=100;
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double wmin=0.;
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double wmax=1.0;
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int n_re_freq=100;
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int n_im_freq=100;
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auto G_w= gf<refreq, scalar_valued>{{wmin, wmax, n_re_freq}};
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auto G_t_tau= gf<cartesian_product<retime,imtime>, scalar_valued>({ gf_mesh<retime>(tmin, tmax, n_re_time), gf_mesh<imtime>(beta, Fermion, n_im_time)} );
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auto G_w_wn = gf<cartesian_product<refreq,imfreq>, scalar_valued>( {gf_mesh<refreq>(wmin, wmax, n_re_freq), gf_mesh<imfreq>(beta, Fermion, n_im_freq)});
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auto G_w_tau =gf<cartesian_product<refreq,imtime>, scalar_valued>( {gf_mesh<refreq>(wmin, wmax, n_re_freq), gf_mesh<imtime>(beta, Fermion, n_im_time,full_bins)});
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//auto g_tau = slice_mesh1(G_w_tau(),1);
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//auto g_wn = G_w_wn_curry0[1];
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//std::cout << G_t_tau_N (0.1,0.2) << std::endl;
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auto G_w_wn_view = G_w_wn();
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auto G_w_wn_sl0_a = partial_eval<0>(G_w_wn(), 8);
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//decltype(G_w_wn_sl0_a.mesh())::zozo();
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static_assert(std::is_same<typename std::remove_reference<decltype(G_w_wn_sl0_a.mesh())>::type, const gf_mesh<imfreq>>::value, "oops");
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//auto G_w_wn_curry0_a = curry0(G_w_wn);
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//auto G_w_wn_sl0_a = slice_mesh0(G_w_wn(), 8);
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triqs::clef::placeholder<0> w_;
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triqs::clef::placeholder<1> wn_;
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triqs::clef::placeholder<2> tau_;
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G_w_wn(w_,wn_)<<1/(wn_-1)/( pow(w_,3) );
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G_w_tau(w_,tau_)<< exp( -2*tau_ ) / (w_*w_ + 1 );
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int index = n_re_freq/3;
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double tau = std::get<1>(G_w_tau.mesh().components())[index];
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//identical functions
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G_w(w_) << exp( -2*tau ) / (w_*w_ + 1 );
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//the singularity must be removed as it is inexistent in re_im_time, to give the same TF.
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G_w.singularity()(0)=triqs::arrays::matrix<double>{{0}};
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G_w.singularity()(1)=triqs::arrays::matrix<double>{{0}};
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G_w.singularity()(2)=triqs::arrays::matrix<double>{{0}};
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//auto G_w2 = slice_mesh1(G_w_tau(), index);
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/*auto G_w2 = slice_mesh_imtime(G_w_tau, index);
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for(auto& w:G_w.mesh())
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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";
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*/
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//test of the interpolation
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std::cout << G_t_tau(0.789,0.123) << std::endl;
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std::cout << "G_w_wn( 0.789,3) "<<G_w_wn( 0.789,3) << std::endl;
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std::cout << "G_w_tau(0.789,0.123)" << G_w_tau(0.789,0.123) << std::endl;
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// test curry
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std::cout << "curry no"<< G_w_wn.on_mesh(8,3) << std::endl ;
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auto G_w_wn_curry0 = curry<0>(G_w_wn);
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static_assert(std::is_same<typename std::remove_reference<decltype(G_w_wn_curry0[0].mesh())>::type, const gf_mesh<imfreq>>::value, "oops");
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static_assert(std::is_same<typename std::remove_reference<decltype(G_w_wn_curry0.mesh())>::type, const gf_mesh<refreq>>::value, "oops");
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auto G_w_wn_curry1 = curry<1>(G_w_wn);
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auto G_w_wn_view2 = G_w_wn();
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std::cout << " curry "<<G_w_wn_curry0[8] << G_w_wn_curry0[8][3] << G_w_wn_view2.on_mesh(8,3) << G_w_wn_view2.on_mesh(8,3) <<std::endl ;
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std::cout << " curry "<<G_w_wn_curry1[3][8] << std::endl;
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std::cout << "G_w_wn_sl0_a [3]"<<G_w_wn_sl0_a[3] << std::endl ;
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// test hdf5
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h5::file file("gf_re_im_freq_time.h5", H5F_ACC_TRUNC );
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h5_write(file, "g_t_tau", G_t_tau);
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h5_write(file, "g_w_wn", G_w_wn);
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h5_write(file, "g_w_tau", G_w_tau);
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/*
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// try to slice it
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auto gt = slice_mesh_imtime(G_t_tau, 1);
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h5_write(file, "gt0", gt);
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auto gw = slice_mesh_imtime(G_w_tau, 1);
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h5_write(file, "gw0", gw);
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//comparison of the TF of the one time and sliced two times GF's
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auto G_t = inverse_fourier(G_w);
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auto G_t2 = inverse_fourier(slice_mesh_imtime(G_w_tau, index) );
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for(auto& t:G_t.mesh())
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if ( 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";
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*/
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}
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TRIQS_CATCH_AND_ABORT;
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}
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