################################################################################
#
# TRIQS: a Toolbox for Research in Interacting Quantum Systems
#
# Copyright (C) 2011 by M. Ferrero, O. Parcollet
#
# TRIQS is free software: you can redistribute it and/or modify it under the
# terms of the GNU General Public License as published by the Free Software
# Foundation, either version 3 of the License, or (at your option) any later
# version.
#
# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
# details.
#
# You should have received a copy of the GNU General Public License along with
# TRIQS. If not, see <http://www.gnu.org/licenses/>.
#
################################################################################
__all__ = ['BravaisLattice', 'BrillouinZone', 'TightBinding', 'dos', 'dos_patch', 'energies_on_bz_grid', 'energies_on_bz_path', 'energy_matrix_on_bz_path',
'hopping_stack', 'TBLattice']
from lattice_tools import BravaisLattice
from lattice_tools import BrillouinZone
from lattice_tools import TightBinding
from lattice_tools import dos_patch as dos_patch_c
from lattice_tools import dos as dos_c
from lattice_tools import energies_on_bz_grid, energies_on_bz_path, hopping_stack, energy_matrix_on_bz_path
from pytriqs.dos import DOS
import numpy
[docs]def dos(tight_binding, n_kpts, n_eps, name) :
"""
:param tight_binding: a tight_binding object
:param n_kpts: the number of k points to use in each dimension
:param n_eps: number of points used in the binning of the energy
:param name: name of the resulting dos
:rtype: return a list of DOS, one for each band
"""
eps, arr = dos_c(tight_binding, n_kpts, n_eps)
return [ DOS (eps, arr[:, i], name) for i in range (arr.shape[1]) ]
def dos_patch(tight_binding, triangles, n_eps, n_div, name) :
"""
To be written
"""
eps, arr = dos_patch_c(tight_binding, triangles, n_eps, n_div)
return DOS (eps, arr, name)
# for backward compatibility. Not documented.
class TBLattice:
def __init__ (self, units, hopping, orbital_positions = [ (0, 0, 0) ], orbital_names = [""]):
# the k are int32 which boost python does like to convert
def reg(k) : return tuple( int(x) for x in k)
self._hop = dict ( ( reg(k), numpy.array(v)) for k, v in hopping.items())
orb = dict ( (str(i), orb) for (i, orb) in enumerate(orbital_positions ))
self.bl = BravaisLattice(units, orbital_positions)
self.bz = BrillouinZone(self.bl)
self.tb = TightBinding(self.bl, self._hop) #, orbital_positions )
self.dim = self.bl.dim
self.NOrbitalsInUnitCell = self.bl.n_orbitals
self.Units = units
self.OrbitalPositions = orbital_positions
self.OrbitalNames = orbital_names
self.MuPattern = numpy.identity(self.NOrbitalsInUnitCell)
def latt_to_real_x(self, p) :
return self.bl.lattice_to_real_coordinates (numpy.array(p, numpy.float64))
# modified since array are not converted automatically any more
##return self.bl.lattice_to_real_coordinates (p ) #numpy.array(p.float64))
def hopping_dict(self) : return self._hop
def hopping(self, k_stack) :
return hopping_stack(self.tb, k_stack)
#def dos(self) : d = dos (TB, nkpts= 100, neps = 100, name = 'dos2')