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Fix group C source generation; hard-coded trivial group. 

Former-commit-id: b4f34619766c728978db7104be02f1663f809506
This commit is contained in:
Marek Nečada 2019-03-02 21:26:49 +00:00
parent 408d7b661f
commit 94b6412a21
5 changed files with 118 additions and 8 deletions
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3
qpms/groups.h
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@ -68,4 +68,7 @@ typedef struct qpms_finite_group_t {
/// NOT IMPLEMENTED Get irrep index by name.
qpms_iri_t qpms_finite_group_find_irrep_by_name(qpms_finite_group_t *G, char *name);
extern const qpms_finite_group_t QPMS_FINITE_GROUP_TRIVIAL;
extern const qpms_finite_group_t QPMS_FINITE_GROUP_TRIVIAL_G;
#endif // QPMS_GROUPS_H

7
qpms/qpms_c.pyx
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@ -1045,6 +1045,13 @@ cdef class IRot3:
r.rot = CQuat(math.cos(math.pi/n),0,0,math.sin(math.pi/n))
return r
@staticmethod
def identity():
'''
An alias for the constructor without arguments; returns identity.
'''
return IRot3()
def as_uvswf_matrix(IRot3 self, BaseSpec bspec):
'''
Returns the uvswf representation of the current transform as a numpy array

33
qpms/symmetries.py
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@ -97,21 +97,21 @@ class SVWFPointGroupInfo: # only for point groups, coz in svwf_rep() I use I_tyt
# qpms_gmi_t idi
s += ' %d, // idi\n' % permindices[identity]
# qpms_gmi_t *mt
s += ' { // mt\n'
s += ' (qpms_gmi_t[]) { // mt\n'
for i in range(order):
ss = ', '.join([str(permindices[permlist[i]*permlist[j]]) for j in range(order)])
s += ' ' + ss + ',\n'
s += ' },\n'
# qpms_gmi_t *invi
s += ' { // invi\n'
s += ' (qpms_gmi_t[]) { // invi\n'
s += ' ' + ', '.join([str(permindices[permlist[j]**-1]) for j in range(order)])
s += '\n },\n'
# qpms_gmi_t *gens
s += ' {' + ', '.join([str(permindices[g]) for g in self.permgroupgens]) + '}, // gens\n'
s += ' (qpms_gmi_t[]) {' + ', '.join([str(permindices[g]) for g in self.permgroupgens]) + '}, // gens\n'
# int ngens
s += ' %d, // ngens\n' % len(self.permgroupgens)
# qpms_permutation_t permrep[]
s += ' { // permrep\n'
s += ' (qpms_permutation_t[]){ // permrep\n'
for i in range(order):
s += ' "%s",\n' % str(permlist[i])
s += ' },\n'
@ -123,14 +123,14 @@ class SVWFPointGroupInfo: # only for point groups, coz in svwf_rep() I use I_tyt
if self.rep3d is None:
s += ' NULL, // rep3d TODO!!!\n'
else:
s += ' { // rep3d\n'
s += ' (qpms_irot3_t[]) { // rep3d\n'
for i in range(order):
s += ' ' + self.rep3d[permlist[i]].crepr() + ',\n'
s += ' },\n'
# int nirreps
s += ' %d, // nirreps\n' % len(self.irreps)
# struct qpms_finite_grep_irrep_t irreps[]
s += ' { // irreps\n'
s += ' (struct qpms_finite_group_irrep_t[]) { // irreps\n'
for irname, irrep in self.irreps.items():
s += ' {\n'
is1d = isinstance(irrep[identity], (int, float, complex))
@ -142,9 +142,9 @@ class SVWFPointGroupInfo: # only for point groups, coz in svwf_rep() I use I_tyt
# complex double *m
if (is1d):
s += ' {' + ', '.join([str(irrep[permlist[i]]) for i in range(order)]) + '} // m\n'
s += ' (complex double []) {' + ', '.join([str(irrep[permlist[i]]) for i in range(order)]) + '} // m\n'
else:
s += ' {\n'
s += ' (complex double []) {\n'
for i in range(order):
s += ' // %s\n' % str(permlist[i])
for row in range(dim):
@ -464,6 +464,23 @@ def gen_hexlattice_Kpoint_svwf_rep_projectors(lMax, psi, vflip='x', do_bases=Fal
point_group_info = { # representation info of some useful point groups
# TODO real trivial without generators
'trivial_g' : SVWFPointGroupInfo('trivial_g',
# permutation group generators
( # I put here the at least the identity for now (it is reduntant, but some functions are not robust enough to have an empty set of generators
Permutation(),
),
# dictionary with irrep generators
{
"A" : (1,),
},
# function that generates a tuple with svwf representation generators
lambda lMax : (qpms.identity_tyty(lMax),),
# quaternion rep generators
rep3d_gens = (
qpms.IRot3.identity(),
)
),
'C2v' : SVWFPointGroupInfo('C2v',
# permutation group generators
(Permutation(0,1, size=4)(2,3), # x -> - x mirror operation (i.e. yz mirror plane)

13
qpms/tmatrices.py
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@ -48,6 +48,19 @@ def WignerD_yy_fromvector(lmax, vect):
"""
return WignerD_yy(lmax, quaternion.from_rotation_vector(vect))
def identity_yy(lmax):
"""
TODO doc
"""
return np.eye(lMax2nelem(lMax))
def identity_tyty(lmax):
"""
TODO doc
"""
nelem = lMax2nelem(lmax)
return np.eye(2*nelem).reshape((2,nelem,2,nelem))
def xflip_yy(lmax):
"""
TODO doc

70
qpms/trivialgroup.c Normal file
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@ -0,0 +1,70 @@
#include "groups.h"
/// Trivial group, with one (reduntant) generator.
/**
* For the trivial group, zero generators are enough.
* However, some functions might be not robust enough and require
* a first generator to work properly.
*/
const qpms_finite_group_t QPMS_FINITE_GROUP_TRIVIAL_G = {
"trivial_g", // name
1, // order
0, // idi
(qpms_gmi_t[]) { // mt
0,
},
(qpms_gmi_t[]) { // invi
0
},
(qpms_gmi_t[]) {0}, // gens
1, // ngens
(qpms_permutation_t[]){ // permrep
"()",
},
NULL, // elemlabels
0, // permrep_nelem
(qpms_irot3_t[]) { // rep3d
{{1.0+0.0*I, 0.0+0.0*I}, 1},
},
1, // nirreps
(struct qpms_finite_group_irrep_t[]) { // irreps
{
1, // dim
"A", //name
(complex double []) {1} // m
},
} // end of irreps
};
/// Trivial group.
const qpms_finite_group_t QPMS_FINITE_GROUP_TRIVIAL = {
"trivial", // name
1, // order
0, // idi
(qpms_gmi_t[]) { // mt
0,
},
(qpms_gmi_t[]) { // invi
0
},
NULL, // gens
0, // ngens
(qpms_permutation_t[]){ // permrep
"()",
},
NULL, // elemlabels
0, // permrep_nelem
(qpms_irot3_t[]) { // rep3d
{{1.0+0.0*I, 0.0+0.0*I}, 1},
},
1, // nirreps
(struct qpms_finite_group_irrep_t[]) { // irreps
{
1, // dim
"A", //name
(complex double []) {1} // m
},
} // end of irreps
};