Source code for triqs.lattice.super_lattice

# Copyright (c) 2013 Commissariat à l'énergie atomique et aux énergies alternatives (CEA)
# Copyright (c) 2013 Centre national de la recherche scientifique (CNRS)
# Copyright (c) 2020 Simons Foundation
# This program 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.
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# GNU General Public License for more details.
# You may obtain a copy of the License at
# Authors: Michel Ferrero, Olivier Parcollet, Nils Wentzell

import numpy
from .tight_binding import TBLattice

__all__ = ['TBSuperLattice']

[docs] class TBSuperLattice(TBLattice): r""" Builds a superlattice on top of a base TBLattice. Parameters ---------- tb_lattice : TBLattice instance The base tight binding lattice. super_lattice_units : ndarray (2D) The unit vectors of the superlattice in the ``tb_lattice`` (integer) coordinates. cluster_sites : Coordinates of the cluster in tb_lattice coordinates. If ``None``, an automatic computation of cluster positions is made as follows: it takes all points whose coordinates in the basis of the superlattice are in [0, 1[^dimension. remove_internal_hoppings : bool If ``true``, the hopping terms are removed inside the cluster. Useful to add Hartree Fock terms at the boundary of a cluster, e.g. """
[docs] def __init__(self, tb_lattice, super_lattice_units, cluster_sites = None, remove_internal_hoppings = False): if not isinstance(tb_lattice, TBLattice): raise ValueError("tb_lattice should be an instance of TBLattice") self.__BaseLattice = tb_lattice ndim = tb_lattice.ndim try: self.__super_lattice_units = numpy.array(super_lattice_units, copy=True) assert self.__super_lattice_units.shape == (ndim, ndim) except: raise ValueError("super_lattice_units is not correct. Cf Doc. value is %s, ndim = %s "%(super_lattice_units,ndim)) Ncluster_sites = int(numpy.rint(abs(numpy.linalg.det(self.__super_lattice_units )))) assert Ncluster_sites >0, "Superlattice vectors are not independant !" self._M = self.__super_lattice_units.transpose() self._Mtilde = numpy.array(numpy.rint(numpy.linalg.inv(self._M)*Ncluster_sites), dtype = int) self.__remove_internal_hoppings = remove_internal_hoppings self.Norb = tb_lattice.NOrbitalsInUnitCell * Ncluster_sites # cluster_sites computation if cluster_sites!=None: self.__cluster_sites = list(cluster_sites)[:] else: # Computes the position of the cluster automatically self.__cluster_sites = [] #We tile the super-cell with the tb_lattice points and retains # the points inside it and store it. if ndim==1: a=(max(self._M[0,:]), 0, 0 ) elif ndim==2: a=(2*max(self._M[0,:]), 2*max(self._M[1,:]), 0 ) elif ndim==3: a= (3*max(self._M[0,:]), 3*max(self._M[1,:]), 3*max(self._M[2,:])) else: raise ValueError("ndim is not between 1 and 3 !!") r = lambda i: list(range(-a[i] , a[i]+1)) for nx in r(0): for ny in r(1): for nz in r(2): nv = numpy.array([nx, ny, nz][0:ndim]) k_sl =, nv) if (min(k_sl) >= 0) and (max(k_sl) < Ncluster_sites ): # The point is a point of the cluster. We store it. self.__cluster_sites.append(nv.tolist()) assert len(self.__cluster_sites) == Ncluster_sites, """Number of cluster positions incorrect (compared to the volume of unit cell of the Superlattice)""" self.Ncluster_sites = Ncluster_sites # Compute the new Hopping in the supercell Hopping = self.fold(tb_lattice.hopping_dict(), remove_internal_hoppings) if 0: for k, v in list(Hopping.items()): print(k) print(v.real) # Compute the new units of the lattice in real coordinates Units =, tb_lattice.Units) # Positions and names of orbitals in the supercell: just translate all orbitals for cluster site positions # in R^3 coordinates. Orbital_Positions = [POS + tb_lattice.lattice_to_real_coordinates(CS) for POS in tb_lattice.OrbitalPositions for CS in self.__cluster_sites] #Orbital_Names = [ '%s%s'%(n, s) for n in tb_lattice.OrbitalNames for s in range(Ncluster_sites)] site_index_list, orbital_index_list = list(range(1, Ncluster_sites+1)), tb_lattice.OrbitalNames if len(orbital_index_list)==1: Orbital_Names= [ s for s in site_index_list ] elif len(site_index_list)==1 and len(orbital_index_list)>1: Orbital_Names= [ o for o in orbital_index_list] elif len(site_index_list)>1 and len(orbital_index_list)>1: Orbital_Names= [ "{}_{}".format(pos, o) for o in orbital_index_list for pos in site_index_list] TBLattice.__init__(self, Units, Hopping, Orbital_Positions, Orbital_Names) assert self.Norb == self.NOrbitalsInUnitCell
__HDF_reduction__ = ['__BaseLattice', '__super_lattice_units', '__cluster_sites', '__remove_internal_hoppings'] def __reduce__ (self): return tuple([getattr(self, x) for x in self.__HDF_reduction__])
[docs] def fold(self, D1, remove_internal=False, create_zero = None): """ Input: a function r-> f(r) on the tb_lattice given as a dictionnary Output: the function R-> F(R) folded on the superlattice. Only requirement is that f(r)[orbital1, orbital2] is properly defined. Hence f(r) can be a numpy, a GFBloc, etc... """ #Res , norb = {} , self.__BaseLattice.NOrbitalsInUnitCell Res , norb = {} , len(list(D1.values())[0]) pack = self.pack_index_site_orbital for nsite, CS in enumerate(self.__cluster_sites): for disp, t in list(D1.items()): R, alpha = self.change_coordinates_L_to_SL(numpy.array(CS)+numpy.array(disp)) if R not in Res: Res[R] = create_zero() if create_zero else numpy.zeros((self.Norb, self.Norb), dtype = type(t[0,0])) if not(remove_internal) or R!= self.tb_lattice.ndim*(0, ): for orb1 in range(norb): for orb2 in range(norb): Res[R][pack(nsite, orb1), pack(alpha, orb2)] += t[orb1, orb2] return Res
[docs] def change_coordinates_SL_to_L(self, R , alpha): """Given a point in the supercell R, site (number) alpha, it computes its position on the tb_lattice in lattice coordinates""" return (self._M, numpy.array(R)) + self.__cluster_sites[alpha,:]
[docs] def change_coordinates_L_to_SL(self, x): """Given a point on the tb_lattice in lattice coordinates, returns its coordinates (R, alpha) in the Superlattice""" aux =, numpy.array(x)) R = aux // self.Ncluster_sites dx = list (x - (self._M, R) ) # force int ? return tuple(R), self.__cluster_sites.index(dx)
[docs] def pack_index_site_orbital(self, n_site, n_orbital): """ nsite and n_orbital must start at 0""" return n_site + (n_orbital ) * self.Ncluster_sites
[docs] def unpack_index_site_orbital (self, index): """Inverse of pack_index_site_orbital""" n_orbital = (index)//self.Ncluster_sites n_site = index - n_orbital*self.Ncluster_sites return n_site, n_orbital
[docs] def cluster_sites(self): """ Generate the position of the cluster site in the tb_lattice coordinates. """ for pos in self.__cluster_sites: yield pos
def __repr__(self): def f(A): return list([ tuple(x) for x in A]) return """SuperLattice class: \n Base TBLattice: %s SuperLattice Units: %s Remove internal Hoppings: %s Cluster site positions: %s"""%(self.__BaseLattice, f(self.__super_lattice_units), self.__remove_internal_hoppings, self.__cluster_sites)