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Split cpp from hpp (fit_tail)
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tayral
Olivier Parcollet
parent
377a0026ad
commit
558df98786
112
triqs/gfs/local/fit_tail.cpp
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112
triqs/gfs/local/fit_tail.cpp
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@ -0,0 +1,112 @@
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#include "./fit_tail.hpp"
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namespace triqs { namespace gfs { namespace local {
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tail fit_tail_impl(gf_view<imfreq> gf, const tail_view known_moments, int n_moments, int n_min, int n_max) {
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tail res(get_target_shape(gf));
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if (known_moments.size())
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for (int i = known_moments.order_min(); i <= known_moments.order_max(); i++) res(i) = known_moments(i);
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// if known_moments.size()==0, the lowest order to be obtained from the fit is determined by order_min in known_moments
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// if known_moments.size()==0, the lowest order is the one following order_max in known_moments
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int n_unknown_moments = n_moments - known_moments.size();
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if (n_unknown_moments < 1) return known_moments;
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// get the number of even unknown moments: it is n_unknown_moments/2+1 if the first
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// moment is even and n_moments is odd; n_unknown_moments/2 otherwise
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int omin = known_moments.size() == 0 ? known_moments.order_min() : known_moments.order_max() + 1; // smallest unknown moment
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int omin_even = omin % 2 == 0 ? omin : omin + 1;
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int omin_odd = omin % 2 != 0 ? omin : omin + 1;
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int size_even = n_unknown_moments / 2;
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if (n_unknown_moments % 2 != 0 && omin % 2 == 0) size_even += 1;
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int size_odd = n_unknown_moments - size_even;
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int size1 = n_max - n_min + 1;
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// size2 is the number of moments
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arrays::matrix<double, 2> A(size1, std::max(size_even, size_odd), FORTRAN_LAYOUT);
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arrays::matrix<double, 2> B(size1, 1, FORTRAN_LAYOUT);
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arrays::vector<double> S(std::max(size_even, size_odd));
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const double rcond = 0.0;
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int rank;
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for (int i = 0; i < get_target_shape(gf)[0]; i++) {
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for (int j = 0; j < get_target_shape(gf)[1]; j++) {
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// fit the odd moments
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// S.resize(size_odd);
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// A.resize(size1,size_odd); //when resizing, gelss segfaults
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for (int k = 0; k < size1; k++) {
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auto n = n_min + k;
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auto iw = std::complex<double>(gf.mesh().index_to_point(n));
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B(k, 0) = imag(gf.data()(gf.mesh().index_to_linear(n), i, j));
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// subtract known tail if present
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if (known_moments.size() > 0)
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B(k, 0) -= imag(slice_target(known_moments, arrays::range(i, i + 1), arrays::range(j, j + 1)).evaluate(iw)(0, 0));
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for (int l = 0; l < size_odd; l++) {
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int order = omin_odd + 2 * l;
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A(k, l) = imag(pow(iw, -1.0 * order)); // set design matrix for odd moments
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}
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}
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arrays::lapack::gelss(A, B, S, rcond, rank);
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for (int m = 0; m < size_odd; m++) {
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res(omin_odd + 2 * m)(i, j) = B(m, 0);
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}
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// fit the even moments
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// S.resize(size_even);
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// A.resize(size1,size_even); //when resizing, gelss segfaults
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for (int k = 0; k < size1; k++) {
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auto n = n_min + k;
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auto iw = std::complex<double>(gf.mesh().index_to_point(n));
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B(k, 0) = real(gf.data()(gf.mesh().index_to_linear(n), i, j));
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// subtract known tail if present
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if (known_moments.size() > 0)
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B(k, 0) -= real(slice_target(known_moments, arrays::range(i, i + 1), arrays::range(j, j + 1)).evaluate(iw)(0, 0));
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for (int l = 0; l < size_even; l++) {
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int order = omin_even + 2 * l;
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A(k, l) = real(pow(iw, -1.0 * order)); // set design matrix for odd moments
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}
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}
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arrays::lapack::gelss(A, B, S, rcond, rank);
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for (int m = 0; m < size_even; m++) {
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res(omin_even + 2 * m)(i, j) = B(m, 0);
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}
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}
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}
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res.mask_view()=n_moments;
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return res; // return tail
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}
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void set_tail_from_fit(gf_view<imfreq> gf, tail_view known_moments, int n_moments, int n_min, int n_max,
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bool replace_by_fit ) {
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if (get_target_shape(gf) != known_moments.shape()) TRIQS_RUNTIME_ERROR << "shape of tail does not match shape of gf";
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gf.singularity() = fit_tail_impl(gf, known_moments, n_moments, n_min, n_max);
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if (replace_by_fit) { // replace data in the fitting range by the values from the fitted tail
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int i = 0;
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for (auto iw : gf.mesh()) { // (arrays::range(n_min,n_max+1)) {
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if ((i >= n_min) && (i <= n_max)) gf[iw] = gf.singularity().evaluate(iw);
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i++;
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}
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}
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}
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void set_tail_from_fit(gf_view<block_index, gf<imfreq>> block_gf, tail_view known_moments, int n_moments, int n_min,
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int n_max, bool replace_by_fit ) {
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// for(auto &gf : block_gf) set_tail_from_fit(gf, known_moments, n_moments, n_min, n_max, replace_by_fit);
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for (int i = 0; i < block_gf.mesh().size(); i++)
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set_tail_from_fit(block_gf[i], known_moments, n_moments, n_min, n_max, replace_by_fit);
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}
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void set_tail_from_fit(gf_view<imfreq, scalar_valued> gf, tail_view known_moments, int n_moments, int n_min, int n_max, bool replace_by_fit ) {
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set_tail_from_fit(reinterpret_scalar_valued_gf_as_matrix_valued(gf), known_moments, n_moments, n_min, n_max, replace_by_fit );
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}
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}}} // namespace
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@ -18,8 +18,7 @@
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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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#ifndef TRIQS_GF_LOCAL_FIT_TAIL_H
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#define TRIQS_GF_LOCAL_FIT_TAIL_H
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#pragma once
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#include <triqs/gfs/imfreq.hpp>
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#include <triqs/gfs/block.hpp>
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#include <triqs/gfs/local/tail.hpp>
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@ -48,112 +47,13 @@ namespace triqs { namespace gfs { namespace local {
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// output: returns the tail obtained by fitting
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tail fit_tail_impl(gf_view<imfreq> gf, const tail_view known_moments, int n_moments, int n_min, int n_max) {
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tail res(get_target_shape(gf));
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if (known_moments.size())
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for (int i = known_moments.order_min(); i <= known_moments.order_max(); i++) res(i) = known_moments(i);
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// if known_moments.size()==0, the lowest order to be obtained from the fit is determined by order_min in known_moments
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// if known_moments.size()==0, the lowest order is the one following order_max in known_moments
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int n_unknown_moments = n_moments - known_moments.size();
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if (n_unknown_moments < 1) return known_moments;
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// get the number of even unknown moments: it is n_unknown_moments/2+1 if the first
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// moment is even and n_moments is odd; n_unknown_moments/2 otherwise
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int omin = known_moments.size() == 0 ? known_moments.order_min() : known_moments.order_max() + 1; // smallest unknown moment
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int omin_even = omin % 2 == 0 ? omin : omin + 1;
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int omin_odd = omin % 2 != 0 ? omin : omin + 1;
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int size_even = n_unknown_moments / 2;
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if (n_unknown_moments % 2 != 0 && omin % 2 == 0) size_even += 1;
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int size_odd = n_unknown_moments - size_even;
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int size1 = n_max - n_min + 1;
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// size2 is the number of moments
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arrays::matrix<double, 2> A(size1, std::max(size_even, size_odd), FORTRAN_LAYOUT);
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arrays::matrix<double, 2> B(size1, 1, FORTRAN_LAYOUT);
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arrays::vector<double> S(std::max(size_even, size_odd));
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const double rcond = 0.0;
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int rank;
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for (int i = 0; i < get_target_shape(gf)[0]; i++) {
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for (int j = 0; j < get_target_shape(gf)[1]; j++) {
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// fit the odd moments
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// S.resize(size_odd);
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// A.resize(size1,size_odd); //when resizing, gelss segfaults
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for (int k = 0; k < size1; k++) {
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auto n = n_min + k;
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auto iw = std::complex<double>(gf.mesh().index_to_point(n));
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B(k, 0) = imag(gf.data()(gf.mesh().index_to_linear(n), i, j));
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// subtract known tail if present
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if (known_moments.size() > 0)
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B(k, 0) -= imag(slice_target(known_moments, arrays::range(i, i + 1), arrays::range(j, j + 1)).evaluate(iw)(0, 0));
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for (int l = 0; l < size_odd; l++) {
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int order = omin_odd + 2 * l;
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A(k, l) = imag(pow(iw, -1.0 * order)); // set design matrix for odd moments
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}
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}
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arrays::lapack::gelss(A, B, S, rcond, rank);
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for (int m = 0; m < size_odd; m++) {
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res(omin_odd + 2 * m)(i, j) = B(m, 0);
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}
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// fit the even moments
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// S.resize(size_even);
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// A.resize(size1,size_even); //when resizing, gelss segfaults
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for (int k = 0; k < size1; k++) {
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auto n = n_min + k;
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auto iw = std::complex<double>(gf.mesh().index_to_point(n));
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B(k, 0) = real(gf.data()(gf.mesh().index_to_linear(n), i, j));
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// subtract known tail if present
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if (known_moments.size() > 0)
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B(k, 0) -= real(slice_target(known_moments, arrays::range(i, i + 1), arrays::range(j, j + 1)).evaluate(iw)(0, 0));
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for (int l = 0; l < size_even; l++) {
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int order = omin_even + 2 * l;
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A(k, l) = real(pow(iw, -1.0 * order)); // set design matrix for odd moments
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}
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}
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arrays::lapack::gelss(A, B, S, rcond, rank);
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for (int m = 0; m < size_even; m++) {
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res(omin_even + 2 * m)(i, j) = B(m, 0);
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}
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}
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}
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res.mask_view()=n_moments;
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return res; // return tail
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}
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tail fit_tail_impl(gf_view<imfreq> gf, const tail_view known_moments, int n_moments, int n_min, int n_max) ;
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void set_tail_from_fit(gf_view<imfreq> gf, tail_view known_moments, int n_moments, int n_min, int n_max,
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bool replace_by_fit = false) {
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if (get_target_shape(gf) != known_moments.shape()) TRIQS_RUNTIME_ERROR << "shape of tail does not match shape of gf";
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gf.singularity() = fit_tail_impl(gf, known_moments, n_moments, n_min, n_max);
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if (replace_by_fit) { // replace data in the fitting range by the values from the fitted tail
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int i = 0;
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for (auto iw : gf.mesh()) { // (arrays::range(n_min,n_max+1)) {
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if ((i >= n_min) && (i <= n_max)) gf[iw] = gf.singularity().evaluate(iw);
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i++;
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}
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}
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}
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bool replace_by_fit = false) ;
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void set_tail_from_fit(gf_view<block_index, gf<imfreq>> block_gf, tail_view known_moments, int n_moments, int n_min,
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int n_max, bool replace_by_fit = false) {
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// for(auto &gf : block_gf) set_tail_from_fit(gf, known_moments, n_moments, n_min, n_max, replace_by_fit);
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for (int i = 0; i < block_gf.mesh().size(); i++)
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set_tail_from_fit(block_gf[i], known_moments, n_moments, n_min, n_max, replace_by_fit);
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}
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void set_tail_from_fit(gf_view<imfreq, scalar_valued> gf, tail_view known_moments, int n_moments, int n_min, int n_max, bool replace_by_fit = false) {
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set_tail_from_fit(reinterpret_scalar_valued_gf_as_matrix_valued(gf), known_moments, n_moments, n_min, n_max, replace_by_fit );
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}
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void set_tail_from_fit(gf_view<block_index, gf<imfreq>> block_gf, tail_view known_moments, int n_moments, int n_min,
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int n_max, bool replace_by_fit = false) ;
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void set_tail_from_fit(gf_view<imfreq, scalar_valued> gf, tail_view known_moments, int n_moments, int n_min, int n_max, bool replace_by_fit = false) ;
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}}} // namespace
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#endif
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