diff --git a/qpms/symmetries.py b/qpms/symmetries.py index 9aaa859..18427f9 100644 --- a/qpms/symmetries.py +++ b/qpms/symmetries.py @@ -55,7 +55,7 @@ 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(), + qpms.IRot3(), permgroupgens, rep3d_gens, immultop = None, imcmp = (lambda x, y: x.isclose(y)) ) @@ -481,8 +481,8 @@ point_group_info = { # representation info of some useful point groups lambda lMax : (qpms.xflip_tyty(lMax), qpms.yflip_tyty(lMax)), # quaternion rep generators rep3d_gens = ( - qpms.irot3.xflip(), - qpms.irot3.yflip(), + qpms.IRot3.xflip(), + qpms.IRot3.yflip(), ) ), @@ -510,9 +510,9 @@ point_group_info = { # representation info of some useful point groups lambda lMax : (qpms.xflip_tyty(lMax), qpms.yflip_tyty(lMax), qpms.zflip_tyty(lMax)), # quaternion rep generators rep3d_gens = ( - qpms.irot3.xflip(), - qpms.irot3.yflip(), - qpms.irot3.zflip(), + qpms.IRot3.xflip(), + qpms.IRot3.yflip(), + qpms.IRot3.zflip(), ) ), 'C4v' : SVWFPointGroupInfo('C4v', @@ -533,8 +533,8 @@ point_group_info = { # representation info of some useful point groups lambda lMax : (qpms.zrotN_tyty(4, lMax), qpms.xflip_tyty(lMax)), # quaternion rep generators rep3d_gens = ( - qpms.irot3.zrotN(4), - qpms.irot3.xflip(), + qpms.IRot3.zrotN(4), + qpms.IRot3.xflip(), ) ), 'D4h' : SVWFPointGroupInfo('D4h', @@ -560,9 +560,9 @@ point_group_info = { # representation info of some useful point groups lambda lMax : (qpms.zrotN_tyty(4, lMax), qpms.xflip_tyty(lMax), qpms.zflip_tyty(lMax)), # quaternion rep generators rep3d_gens = ( - qpms.irot3.zrotN(4), - qpms.irot3.xflip(), - qpms.irot3.zflip(), + qpms.IRot3.zrotN(4), + qpms.IRot3.xflip(), + qpms.IRot3.zflip(), ) ), 'D3h' : SVWFPointGroupInfo('D3h', @@ -585,9 +585,9 @@ point_group_info = { # representation info of some useful point groups lambda lMax, vflip: (qpms.zrotN_tyty(3, lMax), qpms.yflip_tyty(lMax) if vflip == 'y' else qpms.xflip_tyty(lMax), qpms.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(), + qpms.IRot3.zrotN(3), + qpms.IRot3.xflip(), # if vflip == 'y' else qpms.IRot3.xflip(), # FIXME enable to choose + qpms.IRot3.zflip(), ) ), }