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Merged
Wentzell merged 2 commits into from
Nov 20, 2025
Merged

Apply nda API changes and update Python bindings #5

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0f21ea6
Apply nda API changes
Thoemi09 Nov 19, 2025
3050b17
Update Python bindings
Thoemi09 Nov 19, 2025
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2 changes: 1 addition & 1 deletion c++/triqs_modest/density.cpp
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Expand Up @@ -17,7 +17,7 @@ namespace triqs::modest {
for (auto k_idx : mpi::chunk(nda::range(obe.H.n_k()), comm)) {
for (auto sigma : nda::range(obe.C_space.n_sigma())) {
double KS_term_acc = 0;
auto eps = nda::linalg::eigenvalues(nda::matrix<dcomplex>{obe.H.H(sigma, k_idx)});
auto eps = nda::linalg::eigvalsh(nda::matrix<dcomplex>{obe.H.H(sigma, k_idx)});
for (auto nu : range(obe.H.N_nu(sigma, k_idx))) { KS_term_acc += Fermi(beta * (eps(nu) - mu)); }
KS_term += obe.H.k_weights(k_idx) * KS_term_acc;
}
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3 changes: 2 additions & 1 deletion c++/triqs_modest/density.hpp
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Expand Up @@ -167,9 +167,10 @@ namespace triqs::modest {
};

auto Glatt = [&](auto &k_idx, auto &sigma) {
using nda::linalg::inv;
auto out = gf{mesh};
for (auto &&[n, w] : enumerate(mesh)) {
out.data()(n) = trace(inverse(w + mu - obe.H.H(sigma, k_idx) - PSP(n, k_idx, sigma)) - inverse(w + mu - obe.H.H(sigma, k_idx)));
out.data()(n) = trace(inv(w + mu - obe.H.H(sigma, k_idx) - PSP(n, k_idx, sigma)) - inv(w + mu - obe.H.H(sigma, k_idx)));
}
return out;
};
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6 changes: 4 additions & 2 deletions c++/triqs_modest/gloc_fixed_grid.hpp
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Expand Up @@ -38,13 +38,14 @@ namespace triqs::modest {
constexpr auto local_gf_at_k(one_body_elements_on_grid const &obe, double const &mu, downfolding_projector const &Proj,
block2_gf<Mesh, matrix_valued> const &Sigma_dynamic, nda::array<nda::matrix<dcomplex>, 2> const &Sigma_static) {
return [&](auto const &k_idx, auto const &sigma_idx) {
using nda::linalg::inv;
auto const n_M = obe.C_space.dim();
auto const &mesh = Sigma_dynamic(0, 0).mesh();
auto out = gf{mesh, {n_M, n_M}};
auto P = obe.P.P(sigma_idx, k_idx);
for (auto &&[n, w] : enumerate(mesh)) {
auto PSP = upfold_self_energy_at_freq(obe, Proj, Sigma_dynamic, Sigma_static, n, k_idx, sigma_idx);
out.data()(n, r_all, r_all) = P * inverse(w + mu - obe.H.H(sigma_idx, k_idx) - PSP) * dagger(P);
out.data()(n, r_all, r_all) = P * inv(w + mu - obe.H.H(sigma_idx, k_idx) - PSP) * dagger(P);
}
return out;
};
Expand All @@ -54,12 +55,13 @@ namespace triqs::modest {
constexpr auto lattice_gf_at_k(one_body_elements_on_grid const &obe, double const &mu, block2_gf<Mesh, matrix_valued> const &Sigma_dynamic,
nda::array<nda::matrix<dcomplex>, 2> const &Sigma_static) {
return [&](auto const &k_idx, auto const &sigma_idx) {
using nda::linalg::inv;
auto const &mesh = Sigma_dynamic(0, 0).mesh();
auto N_nu = obe.H.N_nu(sigma_idx, k_idx);
auto Glatt = gf{mesh, {N_nu, N_nu}};
for (auto &&[n, w] : enumerate(mesh)) {
auto PSP = upfold_self_energy_at_freq(obe, obe.P, Sigma_dynamic, Sigma_static, n, k_idx, sigma_idx);
Glatt.data()(n, r_all, r_all) = inverse(w + mu - obe.H.H(sigma_idx, k_idx) - PSP);
Glatt.data()(n, r_all, r_all) = inv(w + mu - obe.H.H(sigma_idx, k_idx) - PSP);
}
return Glatt;
};
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2 changes: 1 addition & 1 deletion c++/triqs_modest/loaders.cpp
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Expand Up @@ -70,7 +70,7 @@ namespace triqs::modest {
auto U_diag = nda::matrix<dcomplex>(shell.dim, shell.dim);
for (auto &&[idx, r_idx] : enumerated_sub_slices(decomposition(atom, sigma))) {
auto hperm = dagger(U_rotation(atom, sigma)) * Hloc0(atom, sigma) * U_rotation(atom, sigma);
U_diag(r_idx, r_idx) = std::get<1>(nda::linalg::eigenelements(hperm(r_idx, r_idx)));
U_diag(r_idx, r_idx) = std::get<1>(nda::linalg::eigh(hperm(r_idx, r_idx)));
}
U_rotation(atom, sigma) *= U_diag;
}
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8 changes: 5 additions & 3 deletions c++/triqs_modest/postprocess.cpp
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Expand Up @@ -24,19 +24,20 @@ namespace triqs::modest {
constexpr auto lattice_gf_at_k(auto const &mesh, one_body_elements_on_grid const &obe, downfolding_projector const &Proj, double mu,
auto const &Sigma_w, dcomplex broadening) {
return [&, mu, broadening](auto &k_idx, auto &sigma) {
using nda::linalg::inv;
if constexpr (Trace) {
auto out = gf{mesh};
for (auto &&[n, w] : enumerate(mesh)) {
auto PSP = upfold_self_energy_at_freq(obe, Proj, Sigma_w, n, k_idx, sigma);
out.data()(n) = trace(inverse(w + broadening + mu - obe.H.H(sigma, k_idx) - PSP));
out.data()(n) = trace(inv(w + broadening + mu - obe.H.H(sigma, k_idx) - PSP));
}
return out;
} else {
auto N_nu = obe.H.N_nu(sigma, k_idx);
auto out = gf{mesh, {N_nu, N_nu}};
for (auto &&[n, w] : enumerate(mesh)) {
auto PSP = upfold_self_energy_at_freq(obe, Proj, Sigma_w, n, k_idx, sigma);
out.data()(n, r_all, r_all) = inverse(w + broadening + mu - obe.H.H(sigma, k_idx) - PSP);
out.data()(n, r_all, r_all) = inv(w + broadening + mu - obe.H.H(sigma, k_idx) - PSP);
}
return out;
}
Expand All @@ -46,12 +47,13 @@ namespace triqs::modest {
constexpr auto local_gf_at_k(auto const &mesh, one_body_elements_on_grid const &obe, downfolding_projector const &Proj, double mu,
auto const &Sigma_w, dcomplex broadening) {
return [&, mu, broadening](auto &k_idx, auto &sigma) {
using nda::linalg::inv;
auto n_M = obe.C_space.dim();
auto out = gf{mesh, {n_M, n_M}};
auto P = obe.P.P(sigma, k_idx);
for (auto &&[n, w] : enumerate(mesh)) {
auto PSP = upfold_self_energy_at_freq(obe, Proj, Sigma_w, n, k_idx, sigma);
out.data()(n, r_all, r_all) = P * inverse(w + broadening + mu - obe.H.H(sigma, k_idx) - PSP) * dagger(P);
out.data()(n, r_all, r_all) = P * inv(w + broadening + mu - obe.H.H(sigma, k_idx) - PSP) * dagger(P);
}
return out;
};
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33 changes: 13 additions & 20 deletions python/triqs_modest/atomic_levels_and_delta.wrap.cxx
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Expand Up @@ -61,8 +61,7 @@ static auto const fun_1 =
c2py::dispatcher_f_kw_t{c2py::cfun([](const triqs::modest::one_body_elements_on_grid &obe) { return triqs::modest::impurity_levels(obe); }, "obe"),
c2py::cfun([](const triqs::modest::one_body_elements_tb &obe) { return triqs::modest::impurity_levels(obe); }, "obe")};

static const auto doc_d_0 = fun_0.doc(
R"DOC(
static const auto doc_d_0 = fun_0.doc(R"DOC(
[1, 2] Compute the hybridization function from the effective impurity levels, the local Green's function, and the impurity self-energy.

------
Expand Down Expand Up @@ -90,20 +89,15 @@ Returns
[2, 4] : {ret_1}
Hybridization function :math:`\Delta`.
)DOC",
std::vector<std::string>{
c2py::join(std::vector<std::string>{c2py::python_typename<const std::vector<nda::matrix<triqs::dcomplex>> &>()}, ", "),
c2py::join(std::vector<std::string>{c2py::python_typename<const triqs::gfs::block_gf<triqs::mesh::imfreq, triqs::gfs::matrix_valued> &>(),
c2py::python_typename<const triqs::gfs::block_gf<triqs::mesh::dlr_imfreq, triqs::gfs::matrix_valued> &>()},
", "),
c2py::join(std::vector<std::string>{c2py::python_typename<const triqs::gfs::block_gf<triqs::mesh::imfreq, triqs::gfs::matrix_valued> &>(),
c2py::python_typename<const triqs::gfs::block_gf<triqs::mesh::dlr_imfreq, triqs::gfs::matrix_valued> &>()},
", "),
c2py::join(std::vector<std::string>{c2py::python_typename<const std::vector<nda::matrix<triqs::dcomplex>> &>()}, ", ")},
std::vector<std::string>{
std::vector<std::string>{c2py::python_typename<triqs::gfs::block_gf<triqs::mesh::imfreq, triqs::gfs::matrix_valued>>(),
c2py::python_typename<triqs::gfs::block_gf<triqs::mesh::dlr_imfreq, triqs::gfs::matrix_valued>>()}});
static const auto doc_d_1 =
fun_1.doc(R"DOC(
{{c2py::python_typename<const std::vector<nda::matrix<triqs::dcomplex>> &>()},
{c2py::python_typename<const triqs::gfs::block_gf<triqs::mesh::imfreq, triqs::gfs::matrix_valued> &>(),
c2py::python_typename<const triqs::gfs::block_gf<triqs::mesh::dlr_imfreq, triqs::gfs::matrix_valued> &>()},
{c2py::python_typename<const triqs::gfs::block_gf<triqs::mesh::imfreq, triqs::gfs::matrix_valued> &>(),
c2py::python_typename<const triqs::gfs::block_gf<triqs::mesh::dlr_imfreq, triqs::gfs::matrix_valued> &>()},
{c2py::python_typename<const std::vector<nda::matrix<triqs::dcomplex>> &>()}},
{c2py::python_typename<triqs::gfs::block_gf<triqs::mesh::imfreq, triqs::gfs::matrix_valued>>(),
c2py::python_typename<triqs::gfs::block_gf<triqs::mesh::dlr_imfreq, triqs::gfs::matrix_valued>>()});
static const auto doc_d_1 = fun_1.doc(R"DOC(
Compute the atomic (impurity) levels from an obe.

Parameters
Expand All @@ -116,10 +110,9 @@ Returns
{ret_0}
Impurity levels stored in the format [n_atoms, n_sigma].
)DOC",
std::vector<std::string>{c2py::join(std::vector<std::string>{c2py::python_typename<const triqs::modest::one_body_elements_on_grid &>(),
c2py::python_typename<const triqs::modest::one_body_elements_tb &>()},
", ")},
std::vector<std::string>{std::vector<std::string>{c2py::python_typename<nda::array<nda::matrix<triqs::dcomplex>, 2>>()}});
{{c2py::python_typename<const triqs::modest::one_body_elements_on_grid &>(),
c2py::python_typename<const triqs::modest::one_body_elements_tb &>()}},
{c2py::python_typename<nda::array<nda::matrix<triqs::dcomplex>, 2>>()});
//--------------------- module function table -----------------------------

static PyMethodDef module_methods[] = {
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