mirror of
https://github.com/triqs/dft_tools
synced 2024-12-25 22:03:43 +01:00
3aa380ba9d
When constructing the last unit vector in 2D, the sanity check was wrong because of usage of abs instead of std::abs. Added method energy_on_bz_path_2 that returns the energy *matrix* at each k point on a given path instead of the eigenvalues of this matrix. The name of the function should be changed (to energy_matrix_on_bz_path?) Renaming energies_on_bz_path_2 to energy_matrix_on_bz_path
117 lines
4.8 KiB
Cython
117 lines
4.8 KiB
Cython
from dcomplex cimport *
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from shared_ptr cimport *
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from arrays cimport *
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from libcpp.pair cimport pair
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from libcpp.vector cimport vector
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from libcpp.string cimport string as std_string
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#from extractor cimport *
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#from h5 cimport *
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from cython.operator cimport dereference as deref, preincrement as inc #dereference and increment operator
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import numpy
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cdef extern from "triqs/lattice/brillouin_zone.hpp" :
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cdef cppclass bravais_lattice_c " triqs::lattice::bravais_lattice" :
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bravais_lattice_c(matrix[double] & units, vector[tqa_vector[double]] &, vector[std_string] &) except +
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int n_orbitals()
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matrix[double] units()
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int dim()
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tqa_vector[double] lattice_to_real_coordinates (tqa_vector_view[double] &)
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cdef extern from "triqs/lattice/tight_binding.hpp" namespace "triqs::gf" :
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cdef cppclass tight_binding " triqs::lattice::tight_binding" :
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tight_binding(bravais_lattice_c & units, vector[vector[long]] &, vector[matrix[dcomplex]] &) except +
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#Fix the name conflict pv wiht a pxd, cf doc....?
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array_view[complex,THREE] hopping_stack_c "hopping_stack" (tight_binding & TB, array_view[double,TWO] & k_stack)
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pair [array[double,ONE],array[double,TWO]] dos_c "dos" (tight_binding & TB, size_t nkpts, size_t neps)
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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)
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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)
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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)
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array_view[double,TWO] energies_on_bz_grid_c "energies_on_bz_grid" (tight_binding & TB, size_t n_pts)
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cdef class BravaisLattice :
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"""
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"""
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cdef bravais_lattice_c * _c
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def __init__(self, units, orbital_positions = None ) :
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""" """
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cdef vector[std_string] names
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cdef vector[tqa_vector[double]] atom_pos
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orbital_positions = orbital_positions if orbital_positions else dict ("", (0,0,0) )
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for name, pos in orbital_positions.items():
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names.push_back(name)
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atom_pos.push_back(tqa_vector[double](pos))
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self._c = new bravais_lattice_c( matrix[double](units),atom_pos, names)
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def __dealloc__(self):
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del self._c
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def lattice_to_real_coordinates(self, R) :
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"""
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Transform into real coordinates.
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:param x_in: coordinates in the basis of the unit vectors
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:rtype: Output coordinates in R^3 (real coordinates) as an array
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"""
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return self._c.lattice_to_real_coordinates ( tqa_vector_view[double] (R)).to_python()
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property dim :
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"""Dimension of the lattice"""
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def __get__(self) :
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"""Dimension of the lattice"""
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return self._c.dim()
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def n_orbitals(self) :
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"""Number of orbitals"""
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return self._c.n_orbitals()
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cdef class TightBinding:
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"""
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"""
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cdef tight_binding * _c
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def __init__(self, BravaisLattice bravais_lattice, hopping ) :
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""" """
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#self._c = new tight_binding(deref(bravais_lattice._c))
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#cdef vector[long] d
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cdef vector[matrix[dcomplex]] mats
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cdef vector[vector[long]] displs
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for displ, mat in hopping.items() :
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displs.push_back(displ)
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#d = displ
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mats.push_back(matrix[dcomplex] (numpy.array(mat, dtype =float)))
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#self._c.push_back( d, matrix[double] (numpy.array(mat, dtype =float)))
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self._c = new tight_binding(deref(bravais_lattice._c), displs, mats)
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def __dealloc__(self):
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del self._c
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# -------------------------------------------
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def hopping_stack (TightBinding TB, k_stack) :
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""" """
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return hopping_stack_c(deref(TB._c), array_view[double,TWO](k_stack)).to_python()
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def dos ( TightBinding TB, int nkpts, int neps):
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""" """
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a = dos_c(deref(TB._c), nkpts, neps)
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return (a.first.to_python(), a.second.to_python())
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def dos_patch ( TightBinding TB, triangles, int neps, int ndiv):
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""" """
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a = dos_patch_c(deref(TB._c), array_view[double,TWO] (triangles), neps, ndiv)
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return (a.first.to_python(), a.second.to_python())
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def energies_on_bz_path ( TightBinding TB, K1, K2, n_pts) :
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""" """
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return energies_on_bz_path_c (deref(TB._c), tqa_vector[double](K1), tqa_vector[double] (K2), n_pts).to_python()
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def energy_matrix_on_bz_path ( TightBinding TB, K1, K2, n_pts) :
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""" """
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return energy_matrix_on_bz_path_c (deref(TB._c), tqa_vector[double](K1), tqa_vector[double] (K2), n_pts).to_python()
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def energies_on_bz_grid ( TightBinding TB, n_pts) :
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""" """
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return energies_on_bz_grid_c (deref(TB._c), n_pts).to_python()
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