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