QPMS
/
qpms
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity

Fix names of D3h irreps 

Former-commit-id: 8ba62e17ce473b8d5333f5f2fc762b369fe12b6f
This commit is contained in:
Marek Nečada 2018-09-26 01:17:01 +00:00
parent 6a07f6a212
commit cdb3264a48
2 changed files with 14 additions and 9 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

21
qpms/symmetries.py
View File

@ -59,16 +59,15 @@ zflip_perm = Permutation(3,4, size=5) # horizontal mirror
D3h_srcgens = [rot3_perm,xflip_perm,zflip_perm] D3h_srcgens = [rot3_perm,xflip_perm,zflip_perm]
D3h_permgroup = PermutationGroup(rot3_perm,xflip_perm,zflip_perm) # D3h D3h_permgroup = PermutationGroup(rot3_perm,xflip_perm,zflip_perm) # D3h
#srcgens = [a,b,c]
D3h_irreps = { D3h_irreps = {
# Bradley, Cracknell p. 61 # Bradley, Cracknell p. 61
'E1' : generate_grouprep(D3h_permgroup, epsilon, D3h_srcgens, [alif, lam, epsilon], immultop = np.dot, imcmp = np.allclose), "E'" : generate_grouprep(D3h_permgroup, epsilon, D3h_srcgens, [alif, lam, epsilon], immultop = np.dot, imcmp = np.allclose),
'E2' : generate_grouprep(D3h_permgroup, epsilon, D3h_srcgens, [alif, lam, -epsilon], immultop = np.dot, imcmp = np.allclose), "E''" : generate_grouprep(D3h_permgroup, epsilon, D3h_srcgens, [alif, lam, -epsilon], immultop = np.dot, imcmp = np.allclose),
# Bradley, Cracknell p. 59, # Bradley, Cracknell p. 59, or Dresselhaus, Table A.14 (p. 482)
'A1p' : generate_grouprep(D3h_permgroup, 1, D3h_srcgens, [1,1,1]), "A1'" : generate_grouprep(D3h_permgroup, 1, D3h_srcgens, [1,1,1]),
'A2p' : generate_grouprep(D3h_permgroup, 1, D3h_srcgens, [1,-1,1]), "A2'" : generate_grouprep(D3h_permgroup, 1, D3h_srcgens, [1,-1,1]),
'A1pp' : generate_grouprep(D3h_permgroup, 1, D3h_srcgens, [1,1,-1]), "A1''" : generate_grouprep(D3h_permgroup, 1, D3h_srcgens, [1,-1,-1]),
'A2pp' : generate_grouprep(D3h_permgroup, 1, D3h_srcgens, [1,-1,-1]), "A2''" : generate_grouprep(D3h_permgroup, 1, D3h_srcgens, [1,1,-1]),
} }
@ -79,6 +78,12 @@ def mmult_ptypty(a, b):
#TODO lepší název fce #TODO lepší název fce
def gen_point_D3h_svwf_rep(lMax): def gen_point_D3h_svwf_rep(lMax):
'''
Gives the projection operators $P_kl('\Gamma')$ from Dresselhaus (4.28)
for all irreps $\Gamma$ of D3h.;
as an array with indices [k,l,t,y,t,y]
'''
my, ny = qpms.get_mn_y(lMax) my, ny = qpms.get_mn_y(lMax)
nelem = len(my) nelem = len(my)
C3_yy = qpms.WignerD_yy_fromvector(lMax, np.array([0,0,2*pi/3])) C3_yy = qpms.WignerD_yy_fromvector(lMax, np.array([0,0,2*pi/3]))

2
setup.py
View File

@ -35,7 +35,7 @@ qpms_c = Extension('qpms_c',
) )
setup(name='qpms', setup(name='qpms',
version = "0.2.991", version = "0.2.992",
packages=['qpms'], packages=['qpms'],
# setup_requires=['setuptools_cython'], # setup_requires=['setuptools_cython'],
install_requires=['cython>=0.21','quaternion','spherical_functions','py_gmm'], install_requires=['cython>=0.21','quaternion','spherical_functions','py_gmm'],