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cthirdorder_core.pxd
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cthirdorder_core.pxd
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# thirdorder, help compute anharmonic IFCs from minimal sets of displacements
# Copyright (C) 2012-2014 Wu Li <wu.li.phys2011@gmail.com>
# Copyright (C) 2012-2014 Jesús Carrete Montaña <jcarrete@gmail.com>
# Copyright (C) 2012-2014 Natalio Mingo Bisquert <natalio.mingo@cea.fr>
# Copyright (C) 2014 Antti J. Karttunen <antti.j.karttunen@iki.fi>
#
# 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
# 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 this program. If not, see <http://www.gnu.org/licenses/>.
# This file contains declarations needed by the Cython wrapper around
# spglib.
# Prototype declarations for the small part of spglib wrapped here.
# A single function is enough to get all the symmetry information.
cdef extern from "spglib/spglib.h":
ctypedef struct SpglibDataset:
int spacegroup_number
int hall_number
char international_symbol[11]
char hall_symbol[17]
double transformation_matrix[3][3]
double origin_shift[3]
int n_operations
int (*rotations)[3][3]
double (*translations)[3]
int n_atoms
int *wyckoffs
int *equivalent_atoms
SpglibDataset *spg_get_dataset(double lattice[3][3],
double position[][3],
int types[],
int num_atom,
double symprec)
void spg_free_dataset(SpglibDataset *dataset)