Get rid of dependency on Moble's quaternions.
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TODO.md
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TODO.md
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@ -7,6 +7,8 @@ TODO list before public release
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- Field calculations.
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- Field calculations.
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- Complex frequencies, n's, k's.
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- Complex frequencies, n's, k's.
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- Transforming point (meta)generators.
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- Transforming point (meta)generators.
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- Check whether moble's quaternions and my
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quaternions give the same results in tmatrices.py
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- Ewald summations of all types of lattices (dimensionality-wise).
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- Ewald summations of all types of lattices (dimensionality-wise).
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- Split lattices.h into separate point generator and lattice vector manipulation parts.
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- Split lattices.h into separate point generator and lattice vector manipulation parts.
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* Maybe move something from the .h to .c file.
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* Maybe move something from the .h to .c file.
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@ -920,6 +920,18 @@ cdef class CQuat:
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return 0
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return 0
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return qpms_wignerD_elem(self.q, l, mp, m)
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return qpms_wignerD_elem(self.q, l, mp, m)
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@staticmethod
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def from_rotvector(vec):
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if vec.shape != (3,):
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raise ValueError("Single 3d vector expected")
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res = CQuat()
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cdef cart3_t v
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v.x = vec[0]
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v.y = vec[1]
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v.z = vec[2]
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res.q = qpms_quat_from_rotvector(v)
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return res
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cdef class IRot3:
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cdef class IRot3:
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'''
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'''
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Wrapper over the C type qpms_irot3_t.
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Wrapper over the C type qpms_irot3_t.
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@ -188,6 +188,7 @@ cdef extern from "wigner.h":
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qpms_m_t mp, qpms_m_t m)
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qpms_m_t mp, qpms_m_t m)
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qpms_irot3_t qpms_irot3_mult(qpms_irot3_t p, qpms_irot3_t q)
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qpms_irot3_t qpms_irot3_mult(qpms_irot3_t p, qpms_irot3_t q)
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qpms_irot3_t qpms_irot3_pow(qpms_irot3_t p, int n)
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qpms_irot3_t qpms_irot3_pow(qpms_irot3_t p, int n)
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qpms_quat_t qpms_quat_from_rotvector(cart3_t v)
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cdef extern from "groups.h":
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cdef extern from "groups.h":
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struct qpms_finite_group_irrep_t:
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struct qpms_finite_group_irrep_t:
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@ -1,9 +1,15 @@
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import numpy as np
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import numpy as np
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use_moble_quaternion = False
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try:
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import quaternion, spherical_functions as sf # because of the Wigner matrices. These imports are SLOW.
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import quaternion, spherical_functions as sf # because of the Wigner matrices. These imports are SLOW.
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use_moble_quaternion = True
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except ImportError:
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use_moble_quaternion = False
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import re
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import re
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from scipy import interpolate
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from scipy import interpolate
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from scipy.constants import hbar, e as eV, pi, c
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from scipy.constants import hbar, e as eV, pi, c
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from qpms_c import get_mn_y, get_nelem
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from qpms_c import get_mn_y, get_nelem, CQuat
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ň = np.newaxis
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ň = np.newaxis
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from .types import NormalizationT, TMatrixSpec
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from .types import NormalizationT, TMatrixSpec
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@ -17,15 +23,26 @@ def WignerD_mm(l, quat):
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TODO doc
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TODO doc
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"""
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"""
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if use_moble_quaternion:
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indices = np.array([ [l,i,j] for i in range(-l,l+1) for j in range(-l,l+1)])
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indices = np.array([ [l,i,j] for i in range(-l,l+1) for j in range(-l,l+1)])
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Delems = sf.Wigner_D_element(quat, indices).reshape(2*l+1,2*l+1)
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Delems = sf.Wigner_D_element(quat, indices).reshape(2*l+1,2*l+1)
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return Delems
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return Delems
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else:
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Delems = np.zeros((2*l+1, 2*l+1), dtype=complex)
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for i in range(-l,l+1):
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for j in range(-l,l+1):
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Delems[i,j] = quat.wignerDelem(l, i, j)
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return Delems
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def WignerD_mm_fromvector(l, vect):
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def WignerD_mm_fromvector(l, vect):
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"""
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"""
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TODO doc
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TODO doc
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"""
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"""
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if use_moble_quaternion:
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return WignerD_mm(l, quaternion.from_rotation_vector(vect))
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return WignerD_mm(l, quaternion.from_rotation_vector(vect))
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else:
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return WignerD_mm(l, CQuat.from_rotvector(vect))
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def WignerD_yy(lmax, quat):
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def WignerD_yy(lmax, quat):
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@ -46,7 +63,10 @@ def WignerD_yy_fromvector(lmax, vect):
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"""
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"""
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TODO doc
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TODO doc
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"""
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"""
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if use_moble_quaternion:
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return WignerD_yy(lmax, quaternion.from_rotation_vector(vect))
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return WignerD_yy(lmax, quaternion.from_rotation_vector(vect))
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else:
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return WignerD_yy(lMax, CQuat.from_rotvector(vect))
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def identity_yy(lmax):
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def identity_yy(lmax):
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"""
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"""
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@ -113,6 +113,7 @@ static inline qpms_quat_t qpms_quat_pow(const qpms_quat_t q, const double expone
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return qpms_quat_exp(qe);
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return qpms_quat_exp(qe);
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}
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}
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/// Quaternion inversion.
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/// Quaternion inversion.
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/** \f[ q^{-1} = \frac{q*}{|q|}. \f] */
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/** \f[ q^{-1} = \frac{q*}{|q|}. \f] */
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static inline qpms_quat_t qpms_quat_inv(const qpms_quat_t q) {
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static inline qpms_quat_t qpms_quat_inv(const qpms_quat_t q) {
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@ -144,6 +145,12 @@ static inline cart3_t qpms_quat_rot_cart3(qpms_quat_t q, const cart3_t v) {
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qpms_quat_mult(vv, qc)));
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qpms_quat_mult(vv, qc)));
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}
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}
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/// Versor quaternion from rotation vector (norm of the vector is the rotation angle).
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static inline qpms_quat_t qpms_quat_from_rotvector(cart3_t v) {
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return qpms_quat_exp(qpms_quat_rscale(0.5,
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qpms_quat_from_cart3(v)));
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}
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/// Wigner D matrix element from a rotator quaternion for integer \a l.
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/// Wigner D matrix element from a rotator quaternion for integer \a l.
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/**
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/**
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* The D matrix are calculated using formulae (3), (4), (6), (7) from
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* The D matrix are calculated using formulae (3), (4), (6), (7) from
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6
setup.py
6
setup.py
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@ -98,8 +98,10 @@ setup(name='qpms',
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packages=['qpms'],
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packages=['qpms'],
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# libraries = [('amos', {'sources': amos_sources} )],
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# libraries = [('amos', {'sources': amos_sources} )],
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setup_requires=['cython>=0.28',],
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setup_requires=['cython>=0.28',],
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install_requires=['cython>=0.28','quaternion','spherical_functions','scipy>=0.18.0', 'sympy>=1.2'],
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install_requires=['cython>=0.28',
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dependency_links=['https://github.com/moble/quaternion/archive/v2.0.tar.gz','https://github.com/moble/spherical_functions/archive/master.zip'],
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#'quaternion','spherical_functions',
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'scipy>=0.18.0', 'sympy>=1.2'],
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#dependency_links=['https://github.com/moble/quaternion/archive/v2.0.tar.gz','https://github.com/moble/spherical_functions/archive/master.zip'],
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ext_modules=cythonize([qpms_c], include_path=['qpms', 'amos'], gdb_debug=True),
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ext_modules=cythonize([qpms_c], include_path=['qpms', 'amos'], gdb_debug=True),
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cmdclass = {'build_ext': build_ext},
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cmdclass = {'build_ext': build_ext},
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)
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)
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