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()