Wrapped block-sparse self-energy routine

Author: paco-ri

c++/triqs_xca/self_energy.cpp

@@ -12,7 +12,7 @@
 using namespace triqs;
 using namespace triqs::atom_diag;
 
-std::vector<nda::array<dcomplex, 3>> solve(double beta, double Lambda, double eps, nda::array<dcomplex, 3> hyb, nda::vector<double> hyb_poles, nda::array<dcomplex, 3> hyb_coeffs,
+std::vector<nda::array<dcomplex, 3>> compute_self_energy(double beta, double Lambda, double eps, nda::array<dcomplex, 3> hyb, nda::vector<double> hyb_poles, nda::array<dcomplex, 3> hyb_coeffs,
                                 triqs::atom_diag::atom_diag<false> ad, int order) {
   auto dlr_rf = build_dlr_rf(Lambda, eps);
   auto itops  = imtime_ops(Lambda, dlr_rf);

c++/triqs_xca/self_energy.hpp

@@ -21,9 +21,6 @@ namespace triqs::atom_diag {
  * @param order Perturbation order (1, 2, or 3)
  * @return std::vector<nda::array<dcomplex, 3>> Self-energy blocks
  */
-std::vector<nda::array<dcomplex, 3>> solve(double beta, double Lambda, double eps, 
-                                           nda::array<dcomplex, 3> hyb, 
-                                           nda::vector<double> hyb_poles, 
-                                           nda::array<dcomplex, 3> hyb_coeffs,
-                                           triqs::atom_diag::atom_diag<false> ad, 
-                                           int order);
+std::vector<nda::array<dcomplex, 3>> compute_self_energy(double beta, double Lambda, double eps, nda::array<dcomplex, 3> hyb,
+                                                         nda::vector<double> hyb_poles, nda::array<dcomplex, 3> hyb_coeffs,
+                                                         triqs::atom_diag::atom_diag<false> ad, int order);

python/triqs_xca/__init__.py

@@ -1,2 +1,3 @@
 
+from .module import compute_self_energy
 from .triqs_solver import TriqsSolver as Solver

python/triqs_xca/module.cpp

@@ -0,0 +1,8 @@
+// clair-c2py --gen-default-config module.cpp  --> module.toml (template)
+
+#include <c2py/c2py.hpp>
+#include <triqs/atom_diag.hpp>
+
+#include "triqs_xca/self_energy.hpp"
+
+#include "module.wrap.cxx"

python/triqs_xca/module.toml

@@ -0,0 +1,31 @@
+# Name of the package [optional].
+# Name of the module will be package_name.module_filename
+package_name = "triqs_xca"
+
+# The documentation string of the module. 
+documentation = ""
+
+# List of namespaces as a space separated string e.g. "A A::B"
+# If non-empty, only the elements declared in EXACTLY these namespaces are wrapped.
+# NB e.g. in previous example A::detail will be ignored, whatever match_names.
+namespaces = ""
+
+# Match/reject elements according to a regex (LLVM regex)
+# If match_names/match_names are both set, the algorithm is 
+#  for X of fully qualified name qname
+#    if match_names and match_names does not match Qname : skip X
+#    if reject_names and reject_names matches Qname : skip X
+#    else keep X.
+#
+match_names = "compute_self_energy" 
+reject_names = ""
+
+# Only keep elements declared in files matching the pattern
+match_files = "" # String must be a regex
+
+# If true, transform methods with no arguments into a read only property
+wrap_no_arg_methods_as_properties = false
+
+# [Advanced] If yes (default), all elements (class/enum/functions)
+# declared in headers included with -isystem are ignored for better performance.
+# exclude_system_headers = true