diff --git a/qpms/symmetries.py b/qpms/symmetries.py index b9b9883..941e2e9 100644 --- a/qpms/symmetries.py +++ b/qpms/symmetries.py @@ -59,16 +59,15 @@ zflip_perm = Permutation(3,4, size=5) # horizontal mirror D3h_srcgens = [rot3_perm,xflip_perm,zflip_perm] D3h_permgroup = PermutationGroup(rot3_perm,xflip_perm,zflip_perm) # D3h -#srcgens = [a,b,c] D3h_irreps = { # Bradley, Cracknell p. 61 - 'E1' : 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), - # Bradley, Cracknell p. 59, - 'A1p' : generate_grouprep(D3h_permgroup, 1, D3h_srcgens, [1,1,1]), - 'A2p' : generate_grouprep(D3h_permgroup, 1, D3h_srcgens, [1,-1,1]), - 'A1pp' : generate_grouprep(D3h_permgroup, 1, D3h_srcgens, [1,1,-1]), - 'A2pp' : generate_grouprep(D3h_permgroup, 1, D3h_srcgens, [1,-1,-1]), + "E'" : 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, or Dresselhaus, Table A.14 (p. 482) + "A1'" : generate_grouprep(D3h_permgroup, 1, D3h_srcgens, [1,1,1]), + "A2'" : generate_grouprep(D3h_permgroup, 1, D3h_srcgens, [1,-1,1]), + "A1''" : 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 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) nelem = len(my) C3_yy = qpms.WignerD_yy_fromvector(lMax, np.array([0,0,2*pi/3])) diff --git a/setup.py b/setup.py index 5016770..67337e4 100644 --- a/setup.py +++ b/setup.py @@ -35,7 +35,7 @@ qpms_c = Extension('qpms_c', ) setup(name='qpms', - version = "0.2.991", + version = "0.2.992", packages=['qpms'], # setup_requires=['setuptools_cython'], install_requires=['cython>=0.21','quaternion','spherical_functions','py_gmm'],