Cython wrapper over qpms_finite_group_t.
Former-commit-id: 259520e6cb0681d0bd9fd5863be3bb4b6b7237a9
This commit is contained in:
Marek Nečada
parent
f976a80894
commit
fdaeabf90b
111
qpms/qpms_c.pyx
111
qpms/qpms_c.pyx
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@ -1105,11 +1105,120 @@ cdef class CTMatrix: # N.B. there is another type called TMatrix in tmatrices.py
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# Maybe not totally needed after all, as np.array(T[...]) should be equivalent and not longer
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return np.array(self.m, copy=True)
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cdef char *make_c_string(pythonstring):
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'''
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Copies contents of a python string into a char[]
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(allocating the memory with malloc())
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'''
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bytestring = pythonstring.encode('UTF-8')
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cdef Py_ssize_t n = len(bytestring)
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cdef char *s
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s = <char *>malloc(n+1)
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if not s:
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raise MemoryError
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s[:] = bytestring
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s[n] = <char>0
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return s
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cdef class FinitePointGroup:
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'''
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Wrapper over the qpms_finite_group_t structure.
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TODO more functionality to make it better usable in Python
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(group element class at least)
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'''
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pass
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cdef readonly bint owns_data
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cdef qpms_finite_group_t *G
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def __cinit__(self, info):
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'''Constructs a FinitePointGroup from PointGroupInfo'''
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# TODO maybe I might use a try..finally statement to avoid leaks
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# First, generate all basic data from info
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permlist = list(info.permgroup.elements)
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cdef int order = len(permlist)
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permindices = {perm: i for i, perm in enumerate(permlist)} # 'invert' permlist
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identity = self.permgroup.identity
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self.G = <qpms_finite_group_t *>malloc(sizeof(qpms_finite_group_t))
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if not self.G: raise MemoryError
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self.G[0].name = make_c_string(info.name)
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self.G[0].order = order
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self.G[0].idi = permindices[identity]
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self.G[0].mt = <qpms_gmi_t *>malloc(sizeof(qpms_gmi_t) * order * order)
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if not self.G[0].mt: raise MemoryError
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for i in range(order):
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for j in range(order):
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self.G[0].mt[i*order + j] = permindices[permlist[i] * permlist[j]]
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self.G[0].invi = <qpms_gmi_t *>malloc(sizeof(qpms_gmi_t) * order)
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if not self.G[0].invi: raise MemoryError
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for i in range(order):
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self.G[0].invi[i] = permindices[permlist[i]**-1]
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self.G[0].ngens = len(info.permgroupgens)
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self.G[0].gens = <qpms_gmi_t *>malloc(sizeof(qpms_gmi_t) * self.G[0].ngens)
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if not self.G[0].gens: raise MemoryError
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for i in range(self.G[0].ngens):
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self.G[0].gens[i] = permindices[info.groupgens[i]]
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self.G[0].permrep = <char **>calloc(order, sizeof(char *))
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if not self.G[0].permrep: raise MemoryError
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for i in range(order):
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self.G[0].permrep[i] = make_c_string(str(permlist[i]))
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if not self.G[0].permrep[i]: raise MemoryError
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self.G[0].permrep_nelem = info.permgroup.degree
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if info.rep3d is not None:
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self.G[0].rep3d = <qpms_irot3_t *>malloc(order * sizeof(qpms_irot3_t))
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for i in range(order):
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self.G[0].rep3d[i] = info.rep3d[permlist[i]].qd
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self.G[0].nirreps = len(info.irreps)
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self.G[0].irreps = <qpms_finite_group_irrep_t *>calloc(self.G[0].nirreps, sizeof(qpms_finite_group_irrep_t))
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if not self.G[0].irreps: raise MemoryError
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cdef int dim
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for iri, (irname, irrep) in enumerate(info.irreps.items()):
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is1d = isinstance(irrep[identity], (int, float, complex))
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dim = 1 if is1d else irrep[identity].shape[0]
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self.G[0].irreps[iri].dim = dim
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self.G[0].irreps[iri].name = <char *>make_c_string(irname)
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if not self.G[0].irreps[iri].name: raise MemoryError
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self.G[0].irreps[iri].m = <cdouble *>malloc(dim*dim*sizeof(cdouble)*order)
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if not self.G[0].irreps[iri].m: raise MemoryError
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if is1d:
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for i in range(order):
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self.G[0].irreps[iri].m[i] = irrep[permlist[i]]
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else:
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for i in range(order):
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for row in range(dim):
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for col in range(dim):
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self.G[0].irreps[iri].m[i*dim*dim + row*dim + col] = irrep[permlist[i]][row,col]
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self.owns_data = True
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def __dealloc__(self):
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cdef qpms_gmi_t order
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if self.owns_data:
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if self.G:
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order = self.G[0].order
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free(self.G[0].name)
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free(self.G[0].mt)
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free(self.G[0].invi)
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free(self.G[0].gens)
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if self.G[0].permrep:
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for i in range(order): free(self.G[0].permrep[i])
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free(self.G[0].permrep)
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if self.G[0].elemlabels: # this is not even contructed right now
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for i in range(order): free(self.G[0].elemlabels[i])
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if self.G[0].irreps:
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for iri in range(self.G[0].nirreps):
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free(self.G[0].irreps[iri].name)
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free(self.G[0].irreps[iri].m)
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free(self.G[0].irreps)
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free(self.G)
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self.G = <qpms_finite_group_t *>0
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self.owns_data = False
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cdef class FinitePointGroupElement:
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'''TODO'''
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cdef readonly FinitePointGroup G
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cdef readonly qpms_gmi_t gmi
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def __cinit__(self, FinitePointGroup G, qpms_gmi_t gmi):
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self.G = G
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self.gmi = gmi
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cdef class Particle:
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'''
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@ -70,6 +70,9 @@ cdef extern from "qpms_types.h":
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QPMS_VSWF_ELECTRIC
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QPMS_VSWF_MAGNETIC
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QPMS_VSWF_LONGITUDINAL
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ctypedef int qpms_gmi_t
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ctypedef int qpms_iri_t
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ctypedef const char * qpms_permutation_t
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# maybe more if needed
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cdef extern from "indexing.h":
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@ -130,6 +133,26 @@ cdef extern from "wigner.h":
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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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cdef extern from "groups.h":
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struct qpms_finite_group_irrep_t:
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int dim
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char *name
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cdouble *m
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struct qpms_finite_group_t:
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char *name
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qpms_gmi_t order
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qpms_gmi_t idi
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qpms_gmi_t *mt
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qpms_gmi_t *invi
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qpms_gmi_t *gens
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int ngens
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qpms_permutation_t *permrep
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char **elemlabels
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int permrep_nelem
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qpms_irot3_t *rep3d
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qpms_iri_t nirreps
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qpms_finite_group_irrep_t *irreps
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cdef extern from "symmetries.h":
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cdouble *qpms_zflip_uvswi_dense(cdouble *target, const qpms_vswf_set_spec_t *bspec)
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cdouble *qpms_yflip_uvswi_dense(cdouble *target, const qpms_vswf_set_spec_t *bspec)
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