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ChangeLog.txt
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032. 2024-06-18 14:10:42 v1.2.8
Change the method to adjust the width of the E column in showPGCharTab,
because the old method makes E misaligned in the row of the exported pdf file.
Adjust the colume width of irep label for PG ireps.
031. 2024-06-15 03:28:25
Add reality for point group ireps.
Affect getPGCharTab, showPGCharTab, getPGIrepTab, showPGIrepTab.
030. 2022-12-12 19:21:39 v1.2.7
The fix in 1.2.6 is not good. The change from Simplify to FullSimplify
in num=Simplify[mat] will cause new problem.
((-I/2)*(-I + Sqrt[3]))/Sqrt[2]//FullSimplify will gives Root[1+2 #1^2+4 #1^4&,1]
Change back to Simplify. Add a judgement for the zero norm case to calculate Arg.
029. 2022-12-03 20:41:17 v1.2.6
Fix a bug in formatRepMat which returns Indeterminate:
(-1+I)/4*((2+2*I)*(-1)^(11/12)+I*Sqrt[2]+Sqrt[6])//formatRepMat
An example affected by this is the following MSGCorep function:
showMLGCorep[{222, 100},{-1/3,2/3,1/4},"trace"->True]
The reason is that Simplify can not simplify the above number which is indeed 0.
Just change the Simplify in formatRepMat to FullSimplify to fix it.
028. 2022-11-25 22:42:44 v1.2.5
Add a function showBandRep to show the result of getBandRep.
Add an option "generationProcess" to generateGroup.
027. 2022-11-18 03:16:57 v1.2.4
Make the following four functions can multiply more than two elements:
SeitzTimes, DSGSeitzTimes, RotTimes, DRotTimes
026. 2022-08-31 14:45:20 v1.2.3
Fix a bug in identifyBCHSKptBySG for the critical case of u==umax with
"allowtwok"->True and given numerical basic vectors.
025. 2022-08-30 21:19:46
Add SpaceGroupIrep`Private`Version to store version.
024. 2022-06-19 21:48:15
Add generateLibLGIrep.
023. 2022-05-24 13:00:45
Add RotMatCart and getPGElem.
Add "DSG" option to getSGElem.
Some fixes.
022. 2022-05-18 03:31:52 v1.2.2
Update the allBCSkLGdat.mx file for raspberry pi.
Update error tips for WSCell3DMesh and showBZDemo.
021. 2022-05-16 21:52:30 v1.2.1
Update the irep labels for double point groups. Make them
consistent with the Table 6.5 in the BC book.
020. 2022-05-10 03:20:17 v1.2.0
Add support for ireps of point groups, including getting and showing
the character tables, irep matrices, and direct products of ireps.
New functions:
getPGCharTab, getPGIrepTab, PGIrepDirectProduct
showPGCharTab, showPGIrepTab, showPGIrepDirectProduct
019. 2022-04-27 23:46:06
Add functions Mulliken2str, str2GammaLabel, and GammaLabel2str
018. 2022-04-26 22:14:01
Add functions to calculate the multiplication, power, and inversion
of rotations by their name strings defined in the BC book.
These functions are:
RotTimes, powerRot, invRot, DRotTimes, powerDRot, invDRot
Add a form of calling SpinRotTimes which is equivalent to DRotTimes.
Add a function str2Mulliken to onvert the text string to the Mulliken form string.
Delete the spaces in the Mulliken form strings in LGIrepLabel and DLGIrepLabel.
Small adjustments to the appearance of classes in
showAGCharTab and showAGCharTabByGen.
017. 2022-04-24 23:38:27
Add a function showRot to show the symbol of a rotation name string.
Add a List PGinfo to store the information of the 32 point groups and
a function showPGinfo to show the point groups.
016. 2022-04-24 10:25:21
Add two functions for abstract group:
getAGClassesByGen and showAGCharTabByGen
015. 2022-04-19 01:19:34
Adjust the style of axis labels of showBZDemo.
014. 2022-04-18 11:59:29
fix a tiny bug in getBCsymmetry.py
013. 2022-03-16 03:42:57
Add DeleteObject[ss] after using python external session.
012. 2022-03-16 02:32:04
Add a function SGSymScho[] to obtain the Schoenflies symbol of space group.
Update showSGSym[] function to support Schoenflies symbol and add an
option "ncol" to showSGSym[].
011. 2022-03-15 14:54:38
Fix a typo in autoConvTraceToBC: sym["R"].S ==> S.sym["R"]
010. 2022-01-08 21:29:00
Change the option CompressDegeneracy of getBandRep to "CompressDegeneracy".
009. 2022-01-05 22:16:00 v1.1.0
Add new function: getKStar[sgno,kin]
Bug fix:
1. findURange and identifyBCHSKptBySG:
The umax in the followings cases is 1/4, not 1/2.
"OrthBody": "P","D","Q"; "TetrBody": "W","Q";
"CubiFace": "Z","Q"; "CubiBody": "D"
2. identifyBCHSKpt: Add an option "selectNoTranslation"->False
This makes sure that k-points differing by integers all have the same {S|w}.
Or else, the old behavior (<=v1.0.4) is as following
identifyBCHSKpt["OrthFace(a)",{-0.1,-0.6,-0.5}][[2]] gives
{{-0.1,-0.6,-0.5},"H","YH","C2v",{u,-(1/2)+u,-(1/2)},"C2y",{-u,-(1/2)-u,-(1/2)},{0,0,0},u->0.1}
identifyBCHSKpt["OrthFace(a)",{ 0.9,-0.6,-0.5}][[2]] gives
{{ 0.9,-0.6,-0.5},"H","YH","C2v",{u,-(1/2)+u,-(1/2)},"C2x",{-u,1/2-u,1/2},{1,-1,-1},u->0.1}
3. identifyBCHSKpt["HexaPrim",{4/5,1/10,1/2}] should return two items "S" and "S'",
4. getLGIrepTab and getBandRep:
For "H" in "OrthBase" and "G", "F", "U" in "OrthBody", the same BC-standard coordiantes
should be used for all BZ types in order to avoid different IRs for the same label.
In practice, only the coordinates of (a) type of BZ is used.
5. autoConvTraceToBC: Fix a bug relating to numerical precision.
Change:
1. showLGIrepTab and showSGIrepTab now give the SG symbol conforming to the BC
orientation if it is different with the standard symbol.
2. Add an option "showdim" to getBandRep. Its default value is True. When it's
False, the dimension and the parentheses following the LGIR label is not shown.
3. The output of krepBCStoBC and showKrepBCStoBC will change in some cases
due to the issue of the above bug 4.
For the changed cases, see the file doc/BCStoBC-change.pdf.
Add a python tool "getBCsymmetry.py" to analyze the space group symmetries
of vasp POSCAR file or cif file and convert the structure to BC convention.
008. 2021-11-11 22:43:17 v1.0.4
Add a Chinese version introduction file SpaceGroupIrep程序包说明.docx.
Add an allBCSkLGdat.mx file for Respberry Pi and rename allBCSkLGdat.mx_RespberryPi
to allBCSkLGdat.mx on Respberry Pi platform.
007. 2021-11-11 21:58:36
Add new functions:
SGSymTextBC, SGSymBC, BCOrientation, showSGSym, mapLGIrepLabel
Change:
1. SGIrepDirectProduct and showSGIrepDirectProduct can use kname for
high-symmetry point (not line).
2. Now, autoConvTraceToBC returns the same data structure as convTraceToBC
by default. The old return format can be obtained by using the option
"cellData"->True.
3. Redefine seteq, and add option SameTest.
Bug fix:
Bugs related to the "F" point of "TrigPrim" in getLGIrepTab, getSGIrepTab,
and SGIrepDirectProduct.
006. 2021-06-15 00:13:10 v1.0.3
Bug fix: fix a bug in identifyBCHSKptBySG which does not give
correct {S|w} and affects getLGIRtab[144,{0.2,-0.6,-0.5}]
005. 2021-06-14 11:45:57
Add new functions:
kBCcoord, getSGElem, LGIRtwokRelation, getFullRepMat, getSGIrepMat, checkSGIrep
Fix bugs in:
formatRepMat, getRepMat, showSGIrepTab, readPOSCAR
004. 2021-05-22 01:07:10 v1.0.2
Update abstract group data to fix the typos in the BC book:
S in R7, R8, and R9 for G_{96}^4 and S in R18 for G_{192}^2
Add four functions:
checkAGGenRelations, checkLGIrep, getRepMat, getLGIrepMat
003. 2021-04-24 20:19:20 v1.0.1
Add function showSeitz and beautify the appearance of showLGIrep etc.
002. 2021-04-22 21:07:33
bugfix:
1. RotationMatrix[Pi/2, {1, 1, 0}]//rotAxisAngle works wrongly. Update algorithm, use NullSpace directly.
2. getLGIrepTab: NumberQ ==> NumericQ
3. Update formatRepMat. Now it can convert Exp[I Pi(1+u)] to -Exp[I Pi u].
4. Fix a problem of identifyBCHSKptBySG: identifyBCHSKptBySG[46,"a",{-0.1,-0.4,-0.1}] works wrongly because Rationalize[-0.1,0.1] returns -1/9, not the expected 1/10.
001. 2020-12-06 03:39:58
Add showLGIrepLabel and showDLGIrepLabel