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Sara rect irrep decomposition 

Former-commit-id: e35e732577bf3dd920ee8a4c8f03523ea313b395
This commit is contained in:
Marek Nečada 2018-12-17 17:27:04 +02:00
parent 7bf6d1dc7b
commit b968b55cfe
1 changed files with 14 additions and 5 deletions
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19
qpms/symmetries.py
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@ -66,7 +66,11 @@ class SVWFPointGroupInfo: # only for point groups, coz in svwf_rep() I use I_tyt
# alternative, for comparison and testing; should give the same results # alternative, for comparison and testing; should give the same results
def svwf_irrep_projectors2(self, lMax, *rep_gen_func_args, **rep_gen_func_kwargs): def svwf_irrep_projectors2(self, lMax, *rep_gen_func_args, **rep_gen_func_kwargs):
return gen_point_group_svwfrep_projectors(self.permgroup, self.irreps, self.svwf_rep(lMax, *rep_gen_func_args, **rep_gen_func_kwargs)) return gen_point_group_svwfrep_projectors2(self.permgroup, self.irreps, self.svwf_rep(lMax, *rep_gen_func_args, **rep_gen_func_kwargs))
def svwf_irrep_projectors2_w_bases(self, lMax, *rep_gen_func_args, **rep_gen_func_kwargs):
return gen_point_group_svwfrep_projectors2_w_bases(self.permgroup, self.irreps, self.svwf_rep(lMax, *rep_gen_func_args, **rep_gen_func_kwargs))
# srcgroup is expected to be PermutationGroup and srcgens of the TODO # srcgroup is expected to be PermutationGroup and srcgens of the TODO
# imcmp returns True if two elements of the image group are 'equal', otherwise False # imcmp returns True if two elements of the image group are 'equal', otherwise False
@ -157,15 +161,19 @@ def gen_point_group_svwfrep_projectors(permgroup, matrix_irreps_dict, sphrep_ful
summedprojs[repi] = mat.real summedprojs[repi] = mat.real
return summedprojs return summedprojs
def gen_point_group_svwfrep_projectors2_w_bases(permgroup, matrix_irreps_dict, sphrep_full):
return gen_point_group_svwfrep_projectors2(permgroup, matrix_irreps_dict, sphrep_full, do_bases = True)
def gen_point_group_svwfrep_projectors2(permgroup, matrix_irreps_dict, sphrep_full, do_bases = False): def gen_point_group_svwfrep_projectors2(permgroup, matrix_irreps_dict, sphrep_full, do_bases = False):
''' '''
an approach as in gen_hexlattice_Kpoint_svwf_rep_projectors; for comparison and testing an approach as in gen_hexlattice_Kpoint_svwf_rep_projectors; for comparison and testing
''' '''
nelem = sphrep_full.values[0].shape[-1]
if (do_bases): if (do_bases):
bases = dict() bases = dict()
projectors = dict() projectors = dict()
for repi, W in gen_point_group_svwfrep_irreps(permgroup, matrix_irreps_dict, sphrep_full).items(): for repi, W in gen_point_group_svwfrep_irreps(permgroup, matrix_irreps_dict, sphrep_full).items():
nelem = W.shape[-1] # however, this should change between iterations
totalvecs = 0 totalvecs = 0
tmplist = list() tmplist = list()
for t in (0,1): for t in (0,1):
@ -187,16 +195,17 @@ def gen_point_group_svwfrep_projectors2(permgroup, matrix_irreps_dict, sphrep_fu
else: else:
totalvecs += 1 totalvecs += 1
tmplist.append(v1) tmplist.append(v1)
theprojectors = np.zeros((2,nelem, 2, nelem), dtype = float) theprojector = np.zeros((2,nelem, 2, nelem), dtype = float)
if do_bases: if do_bases:
thebasis = np.zeros((len(tmplist), 2, nelem), dtype=complex) thebasis = np.zeros((len(tmplist), 2, nelem), dtype=complex)
for i, v in enumerate(tmplist): for i, v in enumerate(tmplist):
thebasis[i] = v thebasis[i] = v
beses[repi] = thebasis bases[repi] = thebasis
for v in tmplist: for v in tmplist:
theprojector += (v[:,:,ň,ň] * v.conjugate()[ň,ň,ň,:,:,:]).real theprojector += (v[:,:,ň,ň] * v.conjugate()[ň,ň,:,:]).real
for x in [0, 1, -1, sqrt(.5), -sqrt(.5), .5, -.5]: for x in [0, 1, -1, sqrt(.5), -sqrt(.5), .5, -.5]:
theprojector[np.isclose(theprojector,x)] = x theprojector[np.isclose(theprojector,x)] = x
projectors[repi] = theprojector
if do_bases: if do_bases:
return projectors, bases return projectors, bases
else: else: