Fix imports in symmetries.py
Former-commit-id: 54104859c5858f92fdef0250991802629003e144
This commit is contained in:
Marek Nečada
parent
dc5d2cde0b
commit
b6e6554323
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@ -5,10 +5,12 @@ from cmath import exp, pi
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from math import sqrt
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from math import sqrt
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import numpy as np
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import numpy as np
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np.set_printoptions(linewidth=200)
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np.set_printoptions(linewidth=200)
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import qpms
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import numbers
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import numbers
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import re
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import re
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ň = None
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ň = None
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from .tmatrices import zflip_tyty, xflip_tyty, yflip_tyty, zrotN_tyty, WignerD_yy_fromvector, identity_tyty, apply_ndmatrix_left
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from .cyquaternions import IRot3
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from .cycommon import get_mn_y
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s3long = np.sqrt(np.longdouble(3.))
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s3long = np.sqrt(np.longdouble(3.))
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@ -66,7 +68,7 @@ class SVWFPointGroupInfo: # only for point groups, coz in svwf_rep() I use I_tyt
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self.rep3d_gens = rep3d_gens
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self.rep3d_gens = rep3d_gens
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self.rep3d = None if rep3d_gens is None else generate_grouprep(
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self.rep3d = None if rep3d_gens is None else generate_grouprep(
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self.permgroup,
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self.permgroup,
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qpms.IRot3(),
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IRot3(),
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permgroupgens, rep3d_gens,
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permgroupgens, rep3d_gens,
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immultop = None, imcmp = (lambda x, y: x.isclose(y))
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immultop = None, imcmp = (lambda x, y: x.isclose(y))
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)
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)
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@ -81,7 +83,7 @@ class SVWFPointGroupInfo: # only for point groups, coz in svwf_rep() I use I_tyt
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This method generates full SVWF (reducible) representation of the group.
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This method generates full SVWF (reducible) representation of the group.
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'''
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'''
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svwfgens = self.svwf_rep_gen_func(lMax, *rep_gen_func_args, **rep_gen_func_kwargs)
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svwfgens = self.svwf_rep_gen_func(lMax, *rep_gen_func_args, **rep_gen_func_kwargs)
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my, ny = qpms.get_mn_y(lMax)
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my, ny = get_mn_y(lMax)
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nelem = len(my)
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nelem = len(my)
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I_tyty = np.moveaxis(np.eye(2)[:,:,ň,ň] * np.eye(nelem), 2,1)
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I_tyty = np.moveaxis(np.eye(2)[:,:,ň,ň] * np.eye(nelem), 2,1)
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return generate_grouprep(self.permgroup, I_tyty, self.permgroupgens, svwfgens, immultop = mmult_tyty, imcmp = np.allclose)
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return generate_grouprep(self.permgroup, I_tyty, self.permgroupgens, svwfgens, immultop = mmult_tyty, imcmp = np.allclose)
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@ -206,9 +208,9 @@ nun = np.array(((-1/2,s3long/2),(s3long/2,1/2)))
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def mmult_tyty(a, b):
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def mmult_tyty(a, b):
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return(qpms.apply_ndmatrix_left(a, b, (-4,-3)))
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return(apply_ndmatrix_left(a, b, (-4,-3)))
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def mmult_ptypty(a, b):
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def mmult_ptypty(a, b):
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return(qpms.apply_ndmatrix_left(a, b, (-6,-5,-4)))
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return(apply_ndmatrix_left(a, b, (-6,-5,-4)))
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def gen_point_group_svwfrep_irreps(permgroup, matrix_irreps_dict, sphrep_full):
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def gen_point_group_svwfrep_irreps(permgroup, matrix_irreps_dict, sphrep_full):
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'''
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'''
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@ -346,14 +348,14 @@ def gen_point_D3h_svwf_rep(lMax, vflip = 'x'):
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as an array with indices [k,l,t,y,t,y]
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as an array with indices [k,l,t,y,t,y]
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'''
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'''
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my, ny = qpms.get_mn_y(lMax)
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my, ny = get_mn_y(lMax)
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nelem = len(my)
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nelem = len(my)
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C3_yy = qpms.WignerD_yy_fromvector(lMax, np.array([0,0,2*pi/3]))
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C3_yy = WignerD_yy_fromvector(lMax, np.array([0,0,2*pi/3]))
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C3_tyty = np.moveaxis(np.eye(2)[:,:,ň,ň] * C3_yy, 2,1)
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C3_tyty = np.moveaxis(np.eye(2)[:,:,ň,ň] * C3_yy, 2,1)
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zfl_tyty = qpms.zflip_tyty(lMax)
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zfl_tyty = zflip_tyty(lMax)
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#yfl_tyty = qpms.yflip_tyty(lMax)
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#yfl_tyty = yflip_tyty(lMax)
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#xfl_tyty = qpms.xflip_tyty(lMax)
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#xfl_tyty = xflip_tyty(lMax)
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vfl_tyty = qpms.yflip_tyty(lMax) if vflip == 'y' else qpms.xflip_tyty(lMax)
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vfl_tyty = yflip_tyty(lMax) if vflip == 'y' else xflip_tyty(lMax)
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I_tyty = np.moveaxis(np.eye(2)[:,:,ň,ň] * np.eye(nelem), 2,1)
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I_tyty = np.moveaxis(np.eye(2)[:,:,ň,ň] * np.eye(nelem), 2,1)
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order = D3h_permgroup.order()
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order = D3h_permgroup.order()
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sphrep_full = generate_grouprep(D3h_permgroup, I_tyty, D3h_srcgens, [C3_tyty, vfl_tyty, zfl_tyty],
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sphrep_full = generate_grouprep(D3h_permgroup, I_tyty, D3h_srcgens, [C3_tyty, vfl_tyty, zfl_tyty],
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@ -382,14 +384,14 @@ def gen_point_D3h_svwf_rep(lMax, vflip = 'x'):
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return sphreps
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return sphreps
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def gen_hexlattice_Kpoint_svwf_rep(lMax, psi, vflip = 'x'):
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def gen_hexlattice_Kpoint_svwf_rep(lMax, psi, vflip = 'x'):
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my, ny = qpms.get_mn_y(lMax)
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my, ny = get_mn_y(lMax)
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nelem = len(my)
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nelem = len(my)
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C3_yy = qpms.WignerD_yy_fromvector(lMax, np.array([0,0,2*pi/3]))
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C3_yy = WignerD_yy_fromvector(lMax, np.array([0,0,2*pi/3]))
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C3_tyty = np.moveaxis(np.eye(2)[:,:,ň,ň] * C3_yy, 2,1)
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C3_tyty = np.moveaxis(np.eye(2)[:,:,ň,ň] * C3_yy, 2,1)
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zfl_tyty = qpms.zflip_tyty(lMax)
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zfl_tyty = zflip_tyty(lMax)
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#yfl_tyty = qpms.yflip_tyty(lMax)
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#yfl_tyty = yflip_tyty(lMax)
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#xfl_tyty = qpms.xflip_tyty(lMax)
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#xfl_tyty = xflip_tyty(lMax)
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vfl_tyty = qpms.yflip_tyty(lMax) if vflip == 'y' else qpms.xflip_tyty(lMax)
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vfl_tyty = yflip_tyty(lMax) if vflip == 'y' else xflip_tyty(lMax)
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I_tyty = np.moveaxis(np.eye(2)[:,:,ň,ň] * np.eye(nelem), 2,1)
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I_tyty = np.moveaxis(np.eye(2)[:,:,ň,ň] * np.eye(nelem), 2,1)
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hex_C3_K_ptypty = np.diag([exp(-psi*1j*2*pi/3),exp(+psi*1j*2*pi/3)])[:,ň,ň,:,ň,ň] * C3_tyty[ň,:,:,ň,:,:]
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hex_C3_K_ptypty = np.diag([exp(-psi*1j*2*pi/3),exp(+psi*1j*2*pi/3)])[:,ň,ň,:,ň,ň] * C3_tyty[ň,:,:,ň,:,:]
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hex_zfl_ptypty = np.eye(2)[:,ň,ň,:,ň,ň] * zfl_tyty[ň,:,:,ň,:,:]
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hex_zfl_ptypty = np.eye(2)[:,ň,ň,:,ň,ň] * zfl_tyty[ň,:,:,ň,:,:]
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@ -492,10 +494,10 @@ point_group_info = { # representation info of some useful point groups
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"A" : (1,),
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"A" : (1,),
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},
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},
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# function that generates a tuple with svwf representation generators
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# function that generates a tuple with svwf representation generators
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lambda lMax : (qpms.identity_tyty(lMax),),
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lambda lMax : (identity_tyty(lMax),),
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# quaternion rep generators
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# quaternion rep generators
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rep3d_gens = (
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rep3d_gens = (
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qpms.IRot3.identity(),
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IRot3.identity(),
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)
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)
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),
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),
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'C2' : SVWFPointGroupInfo('C2',
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'C2' : SVWFPointGroupInfo('C2',
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@ -509,10 +511,10 @@ point_group_info = { # representation info of some useful point groups
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'B': (-1,),
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'B': (-1,),
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},
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},
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# function that generates a tuple with svwf representation generators
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# function that generates a tuple with svwf representation generators
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lambda lMax : (qpms.zrotN_tyty(2, lMax),),
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lambda lMax : (zrotN_tyty(2, lMax),),
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# quaternion rep generators
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# quaternion rep generators
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rep3d_gens = (
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rep3d_gens = (
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qpms.IRot3.zrotN(2),
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IRot3.zrotN(2),
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)
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)
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),
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),
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@ -530,11 +532,11 @@ point_group_info = { # representation info of some useful point groups
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'B1': (1,-1),
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'B1': (1,-1),
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},
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},
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# function that generates a tuple with svwf representation generators
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# function that generates a tuple with svwf representation generators
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lambda lMax : (qpms.xflip_tyty(lMax), qpms.yflip_tyty(lMax)),
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lambda lMax : (xflip_tyty(lMax), yflip_tyty(lMax)),
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# quaternion rep generators
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# quaternion rep generators
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rep3d_gens = (
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rep3d_gens = (
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qpms.IRot3.xflip(),
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IRot3.xflip(),
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qpms.IRot3.yflip(),
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IRot3.yflip(),
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)
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)
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),
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),
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@ -559,12 +561,12 @@ point_group_info = { # representation info of some useful point groups
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"B1''": (-1,1,-1),
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"B1''": (-1,1,-1),
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},
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},
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# function that generates a tuple with svwf representation generators
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# function that generates a tuple with svwf representation generators
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lambda lMax : (qpms.xflip_tyty(lMax), qpms.yflip_tyty(lMax), qpms.zflip_tyty(lMax)),
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lambda lMax : (xflip_tyty(lMax), yflip_tyty(lMax), zflip_tyty(lMax)),
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# quaternion rep generators
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# quaternion rep generators
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rep3d_gens = (
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rep3d_gens = (
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qpms.IRot3.xflip(),
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IRot3.xflip(),
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qpms.IRot3.yflip(),
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IRot3.yflip(),
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qpms.IRot3.zflip(),
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IRot3.zflip(),
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)
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)
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),
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),
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'C4' : SVWFPointGroupInfo('C4',
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'C4' : SVWFPointGroupInfo('C4',
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@ -579,10 +581,10 @@ point_group_info = { # representation info of some useful point groups
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'2E': (1j,),
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'2E': (1j,),
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},
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},
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# function that generates a tuple with svwf representation generators
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# function that generates a tuple with svwf representation generators
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lambda lMax : (qpms.zrotN_tyty(4, lMax), ),
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lambda lMax : (zrotN_tyty(4, lMax), ),
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# quaternion rep generators
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# quaternion rep generators
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rep3d_gens = (
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rep3d_gens = (
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qpms.IRot3.zrotN(4),
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IRot3.zrotN(4),
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)
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)
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),
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),
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'C4v' : SVWFPointGroupInfo('C4v',
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'C4v' : SVWFPointGroupInfo('C4v',
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@ -600,11 +602,11 @@ point_group_info = { # representation info of some useful point groups
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'B2': (-1,-1),
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'B2': (-1,-1),
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},
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},
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# function that generates a tuple with svwf representation generators
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# function that generates a tuple with svwf representation generators
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lambda lMax : (qpms.zrotN_tyty(4, lMax), qpms.xflip_tyty(lMax)),
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lambda lMax : (zrotN_tyty(4, lMax), xflip_tyty(lMax)),
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# quaternion rep generators
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# quaternion rep generators
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rep3d_gens = (
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rep3d_gens = (
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qpms.IRot3.zrotN(4),
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IRot3.zrotN(4),
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qpms.IRot3.xflip(),
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IRot3.xflip(),
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)
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)
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),
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),
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'D4h' : SVWFPointGroupInfo('D4h',
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'D4h' : SVWFPointGroupInfo('D4h',
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@ -627,12 +629,12 @@ point_group_info = { # representation info of some useful point groups
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"B2''": (-1,1,-1),
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"B2''": (-1,1,-1),
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},
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},
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# function that generates a tuple with svwf representation generators
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# function that generates a tuple with svwf representation generators
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lambda lMax : (qpms.zrotN_tyty(4, lMax), qpms.xflip_tyty(lMax), qpms.zflip_tyty(lMax)),
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lambda lMax : (zrotN_tyty(4, lMax), xflip_tyty(lMax), zflip_tyty(lMax)),
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# quaternion rep generators
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# quaternion rep generators
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rep3d_gens = (
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rep3d_gens = (
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qpms.IRot3.zrotN(4),
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IRot3.zrotN(4),
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qpms.IRot3.xflip(),
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IRot3.xflip(),
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qpms.IRot3.zflip(),
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IRot3.zflip(),
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)
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)
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),
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),
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'D3h' : SVWFPointGroupInfo('D3h',
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'D3h' : SVWFPointGroupInfo('D3h',
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@ -652,12 +654,12 @@ point_group_info = { # representation info of some useful point groups
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"A2''" : (1,1,-1),
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"A2''" : (1,1,-1),
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},
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},
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# function that generates a tuple with svwf representation generators
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# function that generates a tuple with svwf representation generators
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lambda lMax, vflip: (qpms.zrotN_tyty(3, lMax), qpms.yflip_tyty(lMax) if vflip == 'y' else qpms.xflip_tyty(lMax), qpms.zflip_tyty(lMax)),
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lambda lMax, vflip: (zrotN_tyty(3, lMax), yflip_tyty(lMax) if vflip == 'y' else xflip_tyty(lMax), zflip_tyty(lMax)),
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# quaternion rep generators
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# quaternion rep generators
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rep3d_gens = (
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rep3d_gens = (
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qpms.IRot3.zrotN(3),
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IRot3.zrotN(3),
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qpms.IRot3.xflip(), # if vflip == 'y' else qpms.IRot3.xflip(), # FIXME enable to choose
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IRot3.xflip(), # if vflip == 'y' else IRot3.xflip(), # FIXME enable to choose
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qpms.IRot3.zflip(),
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IRot3.zflip(),
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)
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)
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),
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),
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'x_and_z_flip': SVWFPointGroupInfo(
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'x_and_z_flip': SVWFPointGroupInfo(
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@ -672,10 +674,10 @@ point_group_info = { # representation info of some useful point groups
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"P''": (-1,-1),
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"P''": (-1,-1),
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"R''": (1, -1),
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"R''": (1, -1),
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},
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},
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lambda lMax : (qpms.xflip_tyty(lMax), qpms.zflip_tyty(lMax)),
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lambda lMax : (xflip_tyty(lMax), zflip_tyty(lMax)),
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rep3d_gens = (
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rep3d_gens = (
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qpms.IRot3.xflip(),
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IRot3.xflip(),
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qpms.IRot3.zflip(),
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IRot3.zflip(),
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)
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)
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),
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),
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@ -691,10 +693,10 @@ point_group_info = { # representation info of some useful point groups
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"P''": (-1,-1),
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"P''": (-1,-1),
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"R''": (1, -1),
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"R''": (1, -1),
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},
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},
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lambda lMax : (qpms.yflip_tyty(lMax), qpms.zflip_tyty(lMax)),
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lambda lMax : (yflip_tyty(lMax), zflip_tyty(lMax)),
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rep3d_gens = (
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rep3d_gens = (
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qpms.IRot3.yflip(),
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IRot3.yflip(),
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qpms.IRot3.zflip(),
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IRot3.zflip(),
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)
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)
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),
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),
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}
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}
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