lattice : python wrapper

pytriqs/gf/local/CMakeLists.txt

@@ -6,7 +6,7 @@ SET(PYTHON_SOURCES
   ${CMAKE_CURRENT_SOURCE_DIR}/descriptors.py
   ${CMAKE_CURRENT_SOURCE_DIR}/_gf_imfreq.py
   ${CMAKE_CURRENT_SOURCE_DIR}/_gf_imtime.py
-  #${CMAKE_CURRENT_SOURCE_DIR}/_gf_legendre.py
+  ${CMAKE_CURRENT_SOURCE_DIR}/_gf_legendre.py
   ${CMAKE_CURRENT_SOURCE_DIR}/_gf_refreq.py
   ${CMAKE_CURRENT_SOURCE_DIR}/_gf_retime.py
   #${CMAKE_CURRENT_SOURCE_DIR}/gf_two_real_times.py

pytriqs/lattice/CMakeLists.txt

@@ -5,12 +5,10 @@ SET(PYTHON_SOURCES
   ${CMAKE_CURRENT_SOURCE_DIR}/tight_binding.py
 )
 
+install (FILES ${CMAKE_SOURCE_DIR}/pytriqs/__init__.py.template DESTINATION "include/pytriqs/gf/local" RENAME __init__.py)
+
 install (FILES ${PYTHON_SOURCES} DESTINATION ${TRIQS_PYTHON_LIB_DEST}/lattice)
 
-# THE C++ code
+# Build C extension module 
-#SET(CPP_DIR ${CMAKE_CURRENT_SOURCE_DIR}/C++)
+triqs_python_extension(lattice_tools lattice)
-cython_module(LatticeTools lattice_tools lattice )
-
-# ???
-#target_link_libraries(_pytriqs_LatticeTools triqs ${TRIQS_LINK_LIBS})
 

pytriqs/lattice/lattice_tools.pyx

@@ -1,116 +0,0 @@
-from dcomplex cimport * 
-from shared_ptr cimport *
-from arrays cimport *   
-from libcpp.pair cimport pair
-from libcpp.vector cimport vector
-from libcpp.string cimport string as std_string
-#from extractor cimport *
-#from h5 cimport *
-from cython.operator cimport dereference as deref, preincrement as inc #dereference and increment operator
-
-import numpy
-
-cdef extern from "triqs/lattice/brillouin_zone.hpp" : 
-    cdef cppclass bravais_lattice_c " triqs::lattice::bravais_lattice" : 
-        bravais_lattice_c(matrix[double] & units, vector[tqa_vector[double]] &,  vector[std_string] &) except +
-        int n_orbitals()
-        matrix[double] units()
-        int dim()
-        tqa_vector[double] lattice_to_real_coordinates (tqa_vector_view[double] &)
-
-cdef extern from "triqs/lattice/tight_binding.hpp" namespace "triqs::gf" : 
-    cdef cppclass tight_binding " triqs::lattice::tight_binding" : 
-        tight_binding(bravais_lattice_c & units, vector[vector[long]] &, vector[matrix[dcomplex]] &) except +
-
-    #Fix the name conflict pv wiht a pxd, cf doc....?
-    array_view[complex,THREE] hopping_stack_c "hopping_stack" (tight_binding  & TB, array_view[double,TWO] & k_stack)
-    pair [array[double,ONE],array[double,TWO]]  dos_c "dos" (tight_binding & TB, size_t nkpts, size_t neps)
-    pair [array[double,ONE],array[double,ONE]]  dos_patch_c "dos_patch" (tight_binding & TB, array_view[double,TWO] & triangles, size_t neps, size_t ndiv)
-    array_view[double,TWO] energies_on_bz_path_c "energies_on_bz_path" (tight_binding & TB, tqa_vector[double] & K1, tqa_vector[double] &  K2, size_t n_pts)
-    array_view[complex,THREE] energy_matrix_on_bz_path_c "energy_matrix_on_bz_path" (tight_binding & TB, tqa_vector[double] & K1, tqa_vector[double] &  K2, size_t n_pts)
-    array_view[double,TWO] energies_on_bz_grid_c "energies_on_bz_grid" (tight_binding & TB, size_t n_pts)
-
-cdef class BravaisLattice :
-    """
-    """
-    cdef bravais_lattice_c * _c
-    def __init__(self, units, orbital_positions = None ) :
-        """  """
-        cdef vector[std_string] names
-        cdef vector[tqa_vector[double]] atom_pos 
-        orbital_positions  = orbital_positions if orbital_positions else dict ("", (0,0,0) )
-        for name, pos in orbital_positions.items():
-            names.push_back(name)
-            atom_pos.push_back(tqa_vector[double](pos))
-        self._c = new bravais_lattice_c( matrix[double](units),atom_pos, names)
-
-    def __dealloc__(self):
-        del self._c
-        
-    def lattice_to_real_coordinates(self, R) : 
-        """
-        Transform into real coordinates.
-        :param x_in: coordinates in the basis of the unit vectors
-        :rtype: Output coordinates in R^3 (real coordinates) as an array
-        """
-        return self._c.lattice_to_real_coordinates ( tqa_vector_view[double] (R)).to_python()
- 
-    property dim :
-        """Dimension of the lattice"""
-        def __get__(self) : 
-            """Dimension of the lattice"""
-            return self._c.dim()
- 
-    def n_orbitals(self) : 
-        """Number of orbitals"""
-        return self._c.n_orbitals()
-  
-cdef class TightBinding: 
-    """
-    """
-    cdef tight_binding * _c
-    def __init__(self, BravaisLattice bravais_lattice, hopping ) : 
-        """  """
-        #self._c = new tight_binding(deref(bravais_lattice._c))
-        #cdef vector[long] d
-        cdef vector[matrix[dcomplex]] mats
-        cdef vector[vector[long]] displs
-        for displ, mat in hopping.items() :
-            displs.push_back(displ)
-            #d = displ
-            mats.push_back(matrix[dcomplex] (numpy.array(mat, dtype =float)))
-            #self._c.push_back( d,  matrix[double] (numpy.array(mat, dtype =float)))
-        self._c = new tight_binding(deref(bravais_lattice._c), displs, mats)
-
-    def __dealloc__(self):
-        del self._c
-
-# -------------------------------------------
-
-def hopping_stack (TightBinding TB, k_stack) : 
-    """ """
-    return hopping_stack_c(deref(TB._c), array_view[double,TWO](k_stack)).to_python() 
-
-def dos ( TightBinding TB, int nkpts, int neps):
-    """ """
-    a =  dos_c(deref(TB._c), nkpts, neps)
-    return (a.first.to_python(), a.second.to_python())
-
-def dos_patch ( TightBinding TB, triangles,  int neps, int ndiv): 
-    """ """
-    a = dos_patch_c(deref(TB._c), array_view[double,TWO] (triangles), neps, ndiv)
-    return (a.first.to_python(), a.second.to_python())
-
-def energies_on_bz_path ( TightBinding TB, K1, K2, n_pts) : 
-    """ """
-    return energies_on_bz_path_c (deref(TB._c), tqa_vector[double](K1), tqa_vector[double] (K2), n_pts).to_python()  
-
-def energy_matrix_on_bz_path ( TightBinding TB, K1, K2, n_pts) : 
-    """ """
-    return energy_matrix_on_bz_path_c (deref(TB._c), tqa_vector[double](K1), tqa_vector[double] (K2), n_pts).to_python()  
-
-def energies_on_bz_grid ( TightBinding TB, n_pts) : 
-    """ """ 
-    return energies_on_bz_grid_c (deref(TB._c), n_pts).to_python() 
-
-

pytriqs/lattice/lattice_tools_desc.py

@@ -0,0 +1,105 @@
+from wrap_generator import *
+
+module = module_(full_name = "pytriqs.lattice_tools", doc = "Lattice tools (to be improved)")
+module.add_include("<triqs/lattice/brillouin_zone.hpp>")
+module.add_include("<triqs/lattice/tight_binding.hpp>")
+module.add_using("namespace triqs::lattice")
+module.add_using("namespace triqs::arrays")
+module.add_using("namespace triqs")
+module.add_using("r_t = arrays::vector<double>")
+module.add_using("k_t = arrays::vector<double>")
+
+# ---------   Bravais lattice ----------------------------------
+
+bl = class_( py_type = "BravaisLattice",
+        c_type = "bravais_lattice",
+        c_type_absolute = "triqs::lattice::bravais_lattice",
+        serializable= "tuple",
+       )
+
+bl.add_constructor(signature = "(matrix<double> units, std::vector<r_t> orbital_positions, std::vector<std::string> atom_orb_name)",
+                   doc = "")
+bl.add_constructor(signature = "(matrix<double> units, std::vector<r_t> orbital_positions)",
+                   doc = "")
+bl.add_constructor(signature = "(matrix<double> units)",
+                   doc = "")
+bl.add_constructor(signature = "()",
+                   doc = "")
+
+bl.add_property(getter = cfunction(c_name="dim", signature = "int()"),
+                doc = "Dimension of the lattice")
+
+bl.add_property(getter = cfunction(c_name="n_orbitals", signature = "int()"),
+                doc = "Number of orbitals")
+
+bl.add_property(getter = cfunction(c_name="units", signature = "matrix_const_view<double>()"),
+                doc = "Base vectors of the lattice")
+
+bl.add_method(py_name = "lattice_to_real_coordinates", 
+              c_name = "lattice_to_real_coordinates",
+              signature = "r_t(r_t x)",
+              doc = "Transform into real coordinates.")
+
+module.add_class(bl)
+
+# ---------   TightBinding ----------------------------------
+tb = class_( py_type = "TightBinding",
+        c_type = "tight_binding",
+        c_type_absolute = "triqs::lattice::tight_binding",
+        #serializable= "tuple",
+       )
+
+tb.add_constructor(signature = "(bravais_lattice latt, PyObject* hopping)",
+                   calling_pattern = 
+                   """
+                    // We need to rewrite manually the call to the constructor : 
+                    // hopping is a dict : displacement -> matrix
+                    // we flatten it into 2 vector of vector and matrix resp.
+                    // for the tight_binding constructor
+                    // First of all, if it is not a dict, error
+                    if (!PyDict_Check(hopping)) {PyErr_SetString(PyExc_TypeError, "hopping must be a mapping type (dict)"); return 0;}
+                    // The arguments for the C++ constructor
+                    std::vector<std::vector<long>> displs; 
+                    std::vector<matrix<dcomplex>> mats;
+                    // we loop on the dict // Cf python doc for PyDict_Next
+                    PyObject *key, *value;
+                    Py_ssize_t pos = 0;
+                    while (PyDict_Next(hopping, &pos, &key, &value)) {
+                     displs.push_back(convert_from_python<std::vector<long>>(key));
+                     mats.push_back(convert_from_python<matrix<dcomplex>>(value));
+                    }
+                    auto result = tight_binding(*latt, displs, mats);
+                   """, 
+                   doc = " ")
+
+module.add_class(tb)
+
+# ---------   Module functions ----------------------------------
+
+module.add_function(name = "hopping_stack",
+                    signature = "array<dcomplex, 3> (tight_binding  TB, array_const_view<double, 2> k_stack)",
+                    doc = """ """)
+module.add_function(name = "dos",
+                    signature = "std::pair<array<double, 1>, array<double, 2>> (tight_binding  TB, int nkpts, int neps)",
+                    doc = """ """)
+module.add_function(name = "dos_patch",
+                    signature = "std::pair<array<double, 1>, array<double, 1>> (tight_binding  TB, array<double, 2> triangles, int neps, int ndiv)",
+                    doc = """ """)
+module.add_function(name = "energies_on_bz_path",
+                    signature = "array<double, 2> (tight_binding  TB, k_t  K1, k_t  K2, int n_pts)",
+                    doc = """ """)
+module.add_function(name = "energy_matrix_on_bz_path",
+                    signature = "array<dcomplex, 3> (tight_binding  TB, k_t  K1, k_t  K2, int n_pts)",
+                    doc = """ """)
+module.add_function(name = "energies_on_bz_grid",
+                    signature = "array<double, 2> (tight_binding  TB, int n_pts)",
+                    doc = """ """)
+
+########################
+##   Code generation
+########################
+
+if __name__ == '__main__' :
+   module.generate_code(mako_template = sys.argv[1], wrap_file = sys.argv[2])
+   module.generate_py_converter_header(mako_template = sys.argv[3], wrap_file = sys.argv[4])
+

pytriqs/wrap_generator/CMakeLists.txt

@@ -0,0 +1,8 @@
+SET(PYTHON_SOURCES 
+ ${CMAKE_CURRENT_SOURCE_DIR}/wrap_generator.py
+ ${CMAKE_CURRENT_SOURCE_DIR}/py_converter_wrapper.mako.hpp
+ ${CMAKE_CURRENT_SOURCE_DIR}/wrapper.mako.cpp
+ )
+
+install (FILES ${PYTHON_SOURCES} DESTINATION ${CMAKE_INSTALL_PREFIX}/share/triqs/wrap_generator)
+

pytriqs/wrap_generator/wrap_generator.py

@@ -57,10 +57,11 @@ class cfunction :
         def f(): # analyse the argument, be careful that , can also be in type, like A<B,C>, so we count the < >
             acc = ''
             for s in args.split(',') :
-                acc += (',' if acc else '') + s
+                acc += (',' if acc else '') + s.strip()
                 if acc.count('<') == acc.count('>') :
                     r, acc = acc,''
                     yield r
+        
         args = [ re.sub('=',' ',x).split() for x in f() if x] # list of (type, name, default) or (type, name)
       else:
           self.rtype = kw.pop("rtype", None)
@@ -351,12 +352,17 @@ class class_ :
         All arguments passed by keywords to function_ construction
         """
         assert 'c_name' not in kw, "No c_name here"
-        assert 'calling_pattern' not in kw, "No calling_pattern here"
+        #assert 'calling_pattern' not in kw, "No calling_pattern here"
-        f = cfunction(c_name = "__init__", is_constructor = True, **kw)
+        if  'calling_pattern' not in kw : kw['c_name'] = "__init__"
+        f = cfunction(is_constructor = True, **kw)
         build_type = regular_type_if_view_else_type(self.c_type) if self.c_type_is_view and build_from_regular_type else self.c_type
         all_args = ",".join([ ('*' if t in module_.wrapped_types else '') + n  for t,n,d in f.args])
         #all_args = ",".join([ ('*' if t in module_.wrapped_types else '') + n + (' = ' + d if d else '') for t,n,d in f.args])
-        f._calling_pattern = "((%s *)self)->_c ->"%self.py_type + ('operator =' if not self.c_type_is_view else 'rebind') + " (%s (%s));"%(build_type,all_args)
+        if  'calling_pattern' not in kw :
+           f._calling_pattern = "((%s *)self)->_c ->"%self.py_type + ('operator =' if not self.c_type_is_view else 'rebind') + " (%s (%s));"%(build_type,all_args)
+        else : 
+            f._calling_pattern = kw['calling_pattern'] + "\n ((%s *)self)->_c ->"%self.py_type + ('operator =' if not self.c_type_is_view else 'rebind') + " (std::move(result));"
+
         if not self.constructor : 
             self.constructor = pyfunction(py_name = "__init__", **kw)
             self.constructor.is_constructor = True

pytriqs/wrap_generator/wrapper.mako.cpp

@@ -150,11 +150,18 @@ static PyObject* ${c.py_type}_new(PyTypeObject *type, PyObject *args, PyObject *
   ${c.py_type} *self;
   self = (${c.py_type} *)type->tp_alloc(type, 0);
   if (self != NULL) {
+   try {
    %if not c.c_type_is_view :
     self->_c = new ${c.c_type}{};
    %else :
     self->_c = new ${c.c_type}{typename ${c.c_type}::regular_type{}}; // no default constructor for views
    %endif
+   }
+   catch (std::exception const & e) { 
+    std::cout  << e.what()<<std::endl;
+    PyErr_SetString(PyExc_RuntimeError, "Default constructor of class ${c.py_type} is throwing an exception !");
+    return NULL;
+   }
   }
   return (PyObject *)self;
 }

test/pytriqs/base/dos.py

@@ -23,7 +23,7 @@
 from pytriqs.lattice.tight_binding import *
 
 # Define the Bravais Lattice : a square lattice in 2d
-BL = BravaisLattice(units = [(1,0,0) , (0,1,0) ], orbital_positions= {"" :  (0,0,0)} ) 
+BL = BravaisLattice(units = [(1,0,0) , (0,1,0) ])
 
 # Prepare a nearest neighbour hopping on BL
 t   = -1.00                # First neighbour Hopping

triqs/lattice/bravais_lattice.hpp

@@ -44,7 +44,7 @@ namespace lattice {
   bravais_lattice(matrix<double> const& units, std::vector<r_t> atom_orb_pos)
      : bravais_lattice(units, atom_orb_pos, std::vector<std::string>(atom_orb_pos.size(), "")) {}
   bravais_lattice(matrix<double> const& units) : bravais_lattice(units, std::vector<r_t>{{0, 0, 0}}) {}
-  bravais_lattice() : bravais_lattice(arrays::make_unit_matrix<double>(3)) {}
+  bravais_lattice() : bravais_lattice(arrays::make_unit_matrix<double>(2)) {}
 
   int n_orbitals() const { return atom_orb_name.size(); }
   arrays::matrix_const_view<double> units() const { return units_; }

triqs/lattice/tight_binding.hpp

@@ -39,6 +39,8 @@ namespace lattice {
   ///
   tight_binding(bravais_lattice const& bl, std::vector<std::vector<long>> all_disp, std::vector<matrix<dcomplex>> all_matrices);
  
+  tight_binding() = default;
+
   /// Underlying lattice
   bravais_lattice const& lattice() const { return bl_; }
 

triqs/python_tools/wrapper_tools.hpp

@@ -301,6 +301,38 @@ template <typename T> struct py_converter<std::vector<T>> {
  }
 };
 
+// --- pair ---
+
+template <typename T1, typename T2> struct py_converter<std::pair<T1,T2>> {
+ static PyObject * c2py(std::pair<T1,T2> const &p) {
+  PyObject * list = PyList_New(0);
+  if (PyList_Append(list, py_converter<T1>::c2py(std::get<0>(p))) == -1) { Py_DECREF(list); return NULL;} // error
+  if (PyList_Append(list, py_converter<T2>::c2py(std::get<1>(p))) == -1) { Py_DECREF(list); return NULL;} // error
+  return list;
+ }
+
+ static bool is_convertible(PyObject *ob, bool raise_exception) {
+  if (!PySequence_Check(ob)) goto _false;
+  {
+   pyref seq = PySequence_Fast(ob, "expected a sequence");
+   if (!py_converter<T1>::is_convertible(PySequence_Fast_GET_ITEM((PyObject*)seq, 0),raise_exception)) goto _false; //borrowed ref
+   if (!py_converter<T2>::is_convertible(PySequence_Fast_GET_ITEM((PyObject*)seq, 1),raise_exception)) goto _false; //borrowed ref
+   return true;
+  }
+  _false: 
+  if (raise_exception) { PyErr_SetString(PyExc_TypeError, "Can not convert to std::pair");}
+  return false;
+ }
+
+ static std::pair<T1,T2> py2c(PyObject * ob) {
+  pyref seq = PySequence_Fast(ob, "expected a sequence");
+  return std::make_pair(
+    py_converter<T1>::py2c(PySequence_Fast_GET_ITEM((PyObject*)seq, 0)),
+    py_converter<T2>::py2c(PySequence_Fast_GET_ITEM((PyObject*)seq, 1))
+    );
+ }
+};
+
 // --- mini_vector<T,N>---
 // via std::vector
 template <typename T, int N> struct py_converter<triqs::utility::mini_vector<T,N>> {
@@ -339,6 +371,10 @@ template <typename T, int R> struct py_converter<triqs::arrays::array_view<T, R>
 template <typename T> struct py_converter<triqs::arrays::matrix_view<T>> : py_converter_array<triqs::arrays::matrix_view<T>> {};
 template <typename T> struct py_converter<triqs::arrays::vector_view<T>> : py_converter_array<triqs::arrays::vector_view<T>> {};
 
+template <typename T, int R> struct py_converter<triqs::arrays::array_const_view<T, R>> : py_converter_array<triqs::arrays::array_const_view<T, R>> {};
+template <typename T> struct py_converter<triqs::arrays::matrix_const_view<T>> : py_converter_array<triqs::arrays::matrix_const_view<T>> {};
+template <typename T> struct py_converter<triqs::arrays::vector_const_view<T>> : py_converter_array<triqs::arrays::vector_const_view<T>> {};
+
 template <typename T, int R> struct py_converter<triqs::arrays::array<T, R>> : py_converter_array<triqs::arrays::array<T, R>> {};
 template <typename T> struct py_converter<triqs::arrays::matrix<T>> : py_converter_array<triqs::arrays::matrix<T>> {};
 template <typename T> struct py_converter<triqs::arrays::vector<T>> : py_converter_array<triqs::arrays::vector<T>> {};