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