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Add function showSeitz and beautify the appearance of showLGIrep etc.
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@goodluck1982
goodluck1982 committed Apr 24, 2021
1 parent 95688f9 commit 9d10737
Showing 1 changed file with 50 additions and 19 deletions.
69 changes: 50 additions & 19 deletions SpaceGroupIrep.wl
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Original file line number Diff line number Diff line change
Expand Up @@ -6,7 +6,7 @@

(* Package Name: SpaceGroupIrep *)
(* Author: Gui-Bin Liu *)
(* Package verseion: 1.0.0 *)
(* Package verseion: 1.0.1 *)
(* Mathematica version: 11.2 *)
(* License: GPLv3 http://www.gnu.org/licenses/gpl-3.0.txt *)

Expand Down Expand Up @@ -159,6 +159,8 @@ getLGIrepTab::usage="getLGIrepTab[sgno, k] gives the data for showing the irep
"None is replaced by the basic vectors, specific BZ type is selected.";
getLGCharTab::usage="getLGCharTab[sgno, k] gives the character table of the k little group of space group sgno, "<>
"other infomation is the same as getLGIrepTab[sgno, k].";
showSeitz::usage="showSeitz[{Rname,v}] shows the Seitz symbol of {Rname,v}. Options: \"format\" can be \"std\""<>
"(default), \"simple\", or \"TeX\"; \"fullbar\" is True by default.";
showLGIrepTab::usage="showLGIrepTab[sgno, k] shows the table of ireps of k little group of space group sgno in "<>
"table form. Default options of this function are \"uNumeric\"->False, \"irep\"->All, \"elem\"->All, "<>
"\"rotmat\"->True, \"trace\"->False, \"spin\"->\"downup\", \"abcOrBasVec\"->None, and \"linewidth\"->2.";
Expand Down Expand Up @@ -3145,22 +3147,56 @@ getLGCharTab[sgno_, kNameOrCoord_, OptionsPattern[]]:=Block[{u,irepTabs,mytr,toC
(*showLGIrepTab and showLGCharTab*)


Options[showSeitz]={"format"->"std", "fullbar"->True};
showSeitz[{R_String,v_}, OptionsPattern[]]/;VectorQ[v]:=Module[{R0,hasbar,vout,fmt,
sub,pm,prime,end2,end1,rot,tmp,fullbar},
fmt=OptionValue["format"]; fullbar=OptionValue["fullbar"];
If[!MemberQ[{"simple","std","TeX"},fmt],
Print["showSeitz: option \"format\" should be in ",InputForm/@{"simple","std","TeX"}]; Abort[];
];
If[!MemberQ[{True,False},fullbar],
Print["showSeitz: option \"fullbar\" should be True or False."]; Abort[];
];
hasbar=StringLength[R]>3&&StringTake[R,3]=="bar";
R0=If[hasbar, StringTake[R,{4,-1}], R];
vout=Row[If[NumericQ[#]&&#<0,OverBar[-#],#]&/@v,""];
If[fmt=="simple", Return[Row[{"{",If[hasbar,OverBar[R0],R0],"|",vout,"}"}]]];
sub=pm=prime="";
end2=StringTake["x"<>R0,-2];
If[end2=="pp", prime=If[fmt=="std","\[DoublePrime]","''"]; R0=StringTake[R0,{1,-3}]; Goto["sup over"]];
end1=StringTake[R0,-1];
Switch[end1, "p", prime=If[fmt=="std","\[Prime]","'"], "+"|"-", pm=end1, _, Goto["sup over"]];
R0=StringTake[R0,{1,-2}];
Label["sup over"];
If[StringLength[R0]>1, sub=StringTake[R0,{2,-1}]; R0=StringTake[R0,1]];
Switch[fmt,
"std", If[hasbar&&fullbar===False, R0=OverBar[R0]];
rot=If[sub=="", R0, If[pm<>prime=="",Subscript[R0,sub],Subsuperscript[R0,sub,pm<>prime]]];
vout=Row[(If[NumericQ[#],
tmp=If[#<0,OverBar[-#],#];If[IntegerQ[#],tmp,Style[tmp,Small]],#])&/@v,""];
If[hasbar&&fullbar===True, rot=OverBar[rot]];
Row[{"{",rot,"|",vout,"}"}],
"TeX", R0=StringReplace[ToString@TeXForm[R0], "\\text"->""];
If[hasbar&&fullbar===False, R0="\\overline{"<>R0<>"}"];
rot=If[sub=="", R0, tmp=R0<>"_{"<>sub<>"}";If[pm=="", tmp, tmp<>"^"<>pm]]<>prime;
vout=StringJoin[(If[NumericQ[#],
tmp=ToString@TeXForm[Abs[#]];If[#>=0,tmp,"\\bar{"<>tmp<>"}"], ToString[#]])&/@v];
If[hasbar&&fullbar===True, rot="\\overline{"<>rot<>"}"];
"$\\{"<>rot<>"|"<>vout<>"\\}$"
]
]

(* The default linewidth 2 is for display on screen. If export to pdf, a smaller linewith
such as 0.4 should be used for looking good. *)
Options[showLGIrepTab]={"uNumeric"->False,"irep"->All,"elem"->All,"rotmat"->True,"trace"->False,
"spin"->"downup","abcOrBasVec"->None,"linewidth"->2};
showLGIrepTab[sgno_, kNameOrCoord_, OptionsPattern[]]:=Block[{u,irepTabs,showOneK,seitz,brav,
showLGIrepTab[sgno_, kNameOrCoord_, OptionsPattern[]]:=Block[{u,irepTabs,showOneK,brav,
showmat,idxsir,idxdir,idxelm,showrot,sx,saytwok},
If[OptionValue["trace"]==False,
irepTabs=getLGIrepTab[sgno, kNameOrCoord, "abcOrBasVec"->OptionValue["abcOrBasVec"]],
irepTabs=getLGCharTab[sgno, kNameOrCoord, "abcOrBasVec"->OptionValue["abcOrBasVec"]]
];
brav=getSGLatt[sgno];
seitz[{R_,v_}]:=Module[{rot},
If[StringLength[R]>3&&StringTake[R,3]=="bar",
rot=OverBar[StringTake[R,{4,-1}]], rot=R];
Row[{"{",rot,"|",Row[If[#<0,OverBar[-#],#]&/@v,""],"}"}]
];
showmat[m_]:=If[MatrixQ[m],MatrixForm[m],m];
showrot=OptionValue["rotmat"];
sx={{0,1},{1,0}};
Expand Down Expand Up @@ -3191,7 +3227,7 @@ showLGIrepTab[sgno_, kNameOrCoord_, OptionsPattern[]]:=Block[{u,irepTabs,showOne
Row[Row[{" \!\(\*SubscriptBox[\(k\), \(BC\)]\)=(",Row[#[[2]],","],") for ",Row[#[[3]],","]}]&/@kBZs,"\n"]};
If[Length[kBZs]==1, h3=Row[h3]];
If[kname!="GP"&&kname!="UN",
h4=Row[{"{S|w}=",seitz[kinfo[[6]]],"("<>kinfo[[-1]]<>") : {S|w\!\(\*SuperscriptBox[\(}\), \(-1\)]\)\!\(\*SubscriptBox[\(G\), \(kin\)]\){S|w}=\!\(\*SubscriptBox[\(G\), \(kBC\)]\) or \!\(\*SubsuperscriptBox[\(G\), \(kBC\), \(d\)]\)"}];
h4=Row[{"{S|w}=",showSeitz[kinfo[[6]]],"("<>kinfo[[-1]]<>") : {S|w\!\(\*SuperscriptBox[\(}\), \(-1\)]\)\!\(\*SubscriptBox[\(G\), \(kin\)]\){S|w}=\!\(\*SubscriptBox[\(G\), \(kBC\)]\) or \!\(\*SubsuperscriptBox[\(G\), \(kBC\), \(d\)]\)"}];
If[kinfo[[6,1]]=="E",h4={}],
(*-----else------*)
h4={}; h3={}];
Expand All @@ -3206,11 +3242,11 @@ showLGIrepTab[sgno_, kNameOrCoord_, OptionsPattern[]]:=Block[{u,irepTabs,showOne
If[OptionValue["spin"]=="updown", srot=sx.#.sx&/@srot];
srot=MatrixForm[Expand[#]]&/@srot;
sfl=SpanFromLeft; sfa=SpanFromAbove;
table={idxelm, seitz/@Gkin[[idxelm]],
table={idxelm, showSeitz/@Gkin[[idxelm]],
Sequence@@If[showrot,{rot, srot},{}],
Sequence@@If[h4=!={}&&nsir1>0,{seitz/@GkBC[[idxelm]]},{}],
Sequence@@If[h4=!={}&&nsir1>0,{showSeitz/@GkBC[[idxelm]]},{}],
Sequence@@Map[showmat,sirep[[idxsir,idxelm]],{2}],
Sequence@@If[h4=!={}&&ndir1>0,{seitz/@dGkBC[[idxelm]]},{}],
Sequence@@If[h4=!={}&&ndir1>0,{showSeitz/@dGkBC[[idxelm]]},{}],
Sequence@@Map[showmat,direp[[idxdir-nsir,idxelm]],{2}]};
{nr,nc}=Dimensions[table];
table=Join[Table[sfl,4,nr],table\[Transpose]]\[Transpose];
Expand Down Expand Up @@ -3417,18 +3453,13 @@ getSGIrepTab[sgno_Integer, kNameOrCoord_, OptionsPattern[]]:=Block[{u,t\:2081,t\

Options[showSGIrepTab]={"uNumeric"->False,"irep"->All,"elem"->All,"rotmat"->True,"trace"->False,
"spin"->"downup","maxDim"->4, "abcOrBasVec"->None, "linewidth"->2};
showSGIrepTab[sgno_, kNameOrCoord_, OptionsPattern[]]:=Block[{u,t\:2081,t\:2082,t\:2083,irepTabs,showOneK,seitz,brav,
showSGIrepTab[sgno_, kNameOrCoord_, OptionsPattern[]]:=Block[{u,t\:2081,t\:2082,t\:2083,irepTabs,showOneK,brav,
showmat,idxsir,idxdir,idxelm,showrot,sx,saytwok,dmax,tmp,rmRe0},
If[OptionValue["trace"]==False,
irepTabs=getSGIrepTab[sgno, kNameOrCoord, "abcOrBasVec"->OptionValue["abcOrBasVec"]],
irepTabs=getSGIrepTab[sgno, kNameOrCoord, "abcOrBasVec"->OptionValue["abcOrBasVec"], "format"->False]
];
brav=getSGLatt[sgno];
seitz[{R_,v_}]:=Module[{rot},
If[StringLength[R]>3&&StringTake[R,3]=="bar",
rot=OverBar[StringTake[R,{4,-1}]], rot=R];
Row[{"{",rot,"|",Row[If[#<0,OverBar[-#],#,#]&/@v,""],"}"}]
];
dmax=OptionValue["maxDim"];
rmRe0=Map[If[MachineNumberQ[#],If[Re[#]==0,Im[#]"\[ImaginaryI]",#],#]&, #, -1]&;
showmat[m_]:=If[!MatrixQ[m], rmRe0[m], If[Length[m]<=dmax, MatrixForm[rmRe0[m]],
Expand Down Expand Up @@ -3469,7 +3500,7 @@ showSGIrepTab[sgno_, kNameOrCoord_, OptionsPattern[]]:=Block[{u,t\:2081,t\:2082,
If[kname=="GP"||kname=="UN", h3={}];
h4="The k start:";
If[kinfo[[-1]]==="not in G",
h4=Row[{h4," (with \!\(\*SubscriptBox[\(k\), \(1\)]\)=\!\(\*SubscriptBox[\(Sk\), \(BC\)]\) and {S|w}=",seitz[kinfo[[6]]]," not in G)"}]];
h4=Row[{h4," (with \!\(\*SubscriptBox[\(k\), \(1\)]\)=\!\(\*SubscriptBox[\(Sk\), \(BC\)]\) and {S|w}=",showSeitz[kinfo[[6]]]," not in G)"}]];
h5=Row[Row[{Subscript[If[#==1," k","k"], #],"=(",Row[kstar[[#]],","],")"}]&/@Range@Length[kstar],"; "];
head={h1,h2,h3,h4,h5}//Flatten//Column;

Expand All @@ -3479,7 +3510,7 @@ showSGIrepTab[sgno_, kNameOrCoord_, OptionsPattern[]]:=Block[{u,t\:2081,t\:2082,
If[OptionValue["spin"]=="updown", srot=sx.#.sx&/@srot];
srot=MatrixForm[Expand[#]]&/@srot;
sfl=SpanFromLeft; sfa=SpanFromAbove;
table={idxelm, seitz/@G[[idxelm]],
table={idxelm, showSeitz/@G[[idxelm]],
Sequence@@If[showrot,{rot, srot},{}],
Sequence@@Map[showmat,sirep[[idxsir,idxelm]],{2}],
Sequence@@Map[showmat,direp[[idxdir-nsir,idxelm]],{2}]};
Expand Down

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