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Add group inverse array to qpms_finite_group_t. 

Former-commit-id: 4a61223d430f0c8ee73b2ceee83bbbfe4edc3521
This commit is contained in:
Marek Nečada 2019-02-26 08:15:03 +02:00
parent 371e8c7ccc
commit f5073f8c14
2 changed files with 7 additions and 2 deletions
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3
qpms/groups.h
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@ -43,9 +43,10 @@ struct qpms_irot3_t;
*/ */
typedef struct qpms_finite_group_t { typedef struct qpms_finite_group_t {
char *name; char *name;
size_t order; ///< Group order (number of elements) qpms_gmi_t order; ///< Group order (number of elements)
qpms_gmi_t idi; ///< Identity element index qpms_gmi_t idi; ///< Identity element index
qpms_gmi_t *mt; ///< Group multiplication table. If c = a*b, then ic = mt[order * ia + ib]. qpms_gmi_t *mt; ///< Group multiplication table. If c = a*b, then ic = mt[order * ia + ib].
qpms_gmi_t *invi; ///< Group elem inverse indices.
qpms_gmi_t *gens; ///< A canonical set of group generators. qpms_gmi_t *gens; ///< A canonical set of group generators.
int ngens; ///< Number of the generators in gens; int ngens; ///< Number of the generators in gens;
qpms_permutation_t permrep[]; ///< Permutation representations of the elements. qpms_permutation_t permrep[]; ///< Permutation representations of the elements.

6
qpms/symmetries.py
View File

@ -103,6 +103,10 @@ class SVWFPointGroupInfo: # only for point groups, coz in svwf_rep() I use I_tyt
ss = ', '.join([str(permindices[permlist[i]*permlist[j]]) for j in range(order)]) ss = ', '.join([str(permindices[permlist[i]*permlist[j]]) for j in range(order)])
s += ' ' + ss + ',\n' s += ' ' + ss + ',\n'
s += ' },\n' s += ' },\n'
# qpms_gmi_t *invi
s += ' { // invi\n'
s += ' ' + ', '.join([str(permindices[permlist[j]**-1]) for j in range(order)])
s += '\n },\n'
# qpms_gmi_t *gens # qpms_gmi_t *gens
s += ' {' + ', '.join([str(permindices[g]) for g in self.permgroupgens]) + '}, // gens\n' s += ' {' + ', '.join([str(permindices[g]) for g in self.permgroupgens]) + '}, // gens\n'
# int ngens # int ngens
@ -111,7 +115,7 @@ class SVWFPointGroupInfo: # only for point groups, coz in svwf_rep() I use I_tyt
s += ' { // permrep\n' s += ' { // permrep\n'
for i in range(order): for i in range(order):
s += ' "%s",\n' % str(permlist[i]) s += ' "%s",\n' % str(permlist[i])
s += ' }\n' s += ' },\n'
# char **elemlabels # char **elemlabels
s += ' NULL, // elemlabels\n' s += ' NULL, // elemlabels\n'
# int permrep_nelem # int permrep_nelem