swh:1:snp:90f33ab28129600cca4e0734c4e1d3388d6c1d2d
Tip revision: aad9e2cf6b64c860ac267327a5894aec4b3d0496 authored by Uthpala Herath on 11 March 2020, 17:46:48 UTC
Minor bug fixes
Minor bug fixes
Tip revision: aad9e2c
searchindex.js
Search.setIndex({docnames:["2Dspin","3Dspin","bands","cat","cite","comparebands","contributors","filter","index","installation","kmesh","kpath","repair","tutorials","unfold"],envversion:{"sphinx.domains.c":1,"sphinx.domains.changeset":1,"sphinx.domains.citation":1,"sphinx.domains.cpp":1,"sphinx.domains.index":1,"sphinx.domains.javascript":1,"sphinx.domains.math":2,"sphinx.domains.python":1,"sphinx.domains.rst":1,"sphinx.domains.std":1,sphinx:56},filenames:["2Dspin.rst","3Dspin.rst","bands.rst","cat.rst","cite.rst","comparebands.rst","contributors.rst","filter.rst","index.rst","installation.rst","kmesh.rst","kpath.rst","repair.rst","tutorials.rst","unfold.rst"],objects:{"pyprocar.scriptBandsplot":{bandsplot:[2,1,1,""]},"pyprocar.scriptCat":{cat:[3,1,1,""]},"pyprocar.scriptFermi2D":{fermi2D:[0,1,1,""]},"pyprocar.scriptFermi3D":{fermi3D:[1,1,1,""]},"pyprocar.scriptFilter":{filter:[7,1,1,""]},"pyprocar.scriptKmesh2D":{generate2dkmesh:[10,1,1,""]},"pyprocar.scriptKpath":{kpath:[11,1,1,""]},"pyprocar.scriptRepair":{repair:[12,1,1,""]},"pyprocar.scriptUnfold":{unfold:[14,1,1,""]},pyprocar:{scriptBandsplot:[2,0,0,"-"],scriptCat:[3,0,0,"-"],scriptFermi2D:[0,0,0,"-"],scriptFermi3D:[1,0,0,"-"],scriptFilter:[7,0,0,"-"],scriptKmesh2D:[10,0,0,"-"],scriptKpath:[11,0,0,"-"],scriptRepair:[12,0,0,"-"],scriptUnfold:[14,0,0,"-"]}},objnames:{"0":["py","module","Python module"],"1":["py","function","Python function"]},objtypes:{"0":"py:module","1":"py:function"},terms:{"2x2x2":14,"case":[2,3,7,14],"default":2,"export":13,"final":[2,3],"function":[1,2,5,8,14],"import":[0,2,5,9,14],"long":[1,2],"new":7,"super":8,"switch":8,"true":[0,1,2,3,5,11,12,14],"try":1,"while":[7,8],But:0,For:[0,1,2,7,8,10,14],Not:5,One:[0,2],That:8,The:[0,1,2,3,5,7,8,9,11,13,14],Then:14,There:1,These:2,Using:[0,2,14],abinit:[2,3,8],abinit_output:[0,2],abl:[1,2],about:1,abov:[2,5],accept:1,access:1,accord:0,achiev:12,addit:[1,8],after:8,aldo:6,all:[0,1,2,7,8,14],allow:[0,2,8,14],along:[3,8],alpha:8,also:[0,1,2,8,14],alwai:0,analysi:7,analyz:0,angl:[0,11],angle_toler:11,angular:8,ani:[0,2,5,12],appli:[2,12],argument:1,aris:12,around:8,arrai:[1,2,11,14],arrow:[0,1],arrow_color:1,arrow_spin:1,ase:9,astronomi:6,atom:[0,1,8,13],atom_typ:7,author:1,automat:[2,10,11],avail:[0,2,8,13,14],axi:0,band50:7,band:[1,7,8,11,13],bandsplot:[1,2,5],bandstructur:3,base:[11,13],basic:[2,8,13],becom:14,befor:[0,12,14],begin:8,belgium:6,below:[2,5],better:[1,5],between:[1,2,8,12],beyond:2,black:5,block:[2,8],blue:[2,14],bmatrix:8,both:8,bousquet:6,brillouin:[0,3,14],calcul:[1,2,5,7,8,12,13,14],call:12,can:[0,1,2,3,5,7,9,10,11,14],capabl:[1,2,8],care:0,carri:2,cartesian:[1,13],cat:3,cedenna:6,cell:[8,14],center:[0,1,6,8,10],certain:[0,2],cesam:6,chang:1,channel:[2,8],chile:6,choic:0,choos:1,chosen:1,ciencia:6,cite:8,cmap:[1,2],code:[0,2,5,8],collinear:[2,8],color1:1,color2:1,color3:1,color:[0,2,5,13,14],colormap:5,column:[7,8],combin:[1,2,3],come:8,command:[3,5,9,10],commatsci:11,comment:8,compar:[8,13,14],comparison:5,compon:[0,7,8],compress:3,comput:[10,11],concaten:[8,13],consid:8,consider:7,constant:0,contain:[1,2,7],contribut:[1,2],contributor:8,control:1,convent:2,convers:2,convert:13,coordin:[10,13],correl:2,correspond:[2,14],could:[0,2,7],count:[0,2,7],coupl:1,cpc:4,creat:[1,2,7,10,11],crystal:[8,11],crystallographi:11,csv:14,cubic:2,data:[1,8,13],dataset:7,decid:0,decompos:8,defin:[0,2,7,8,11],degre:0,depart:6,departamento:6,depend:9,des:6,desir:[1,2,8,11],detail:[2,11],determin:1,develop:[6,11],dft:[2,3,8,14],diag:14,diagram:11,differ:[1,2,3,5],difficult:14,direct:[0,1,2,3,7,10],directori:[2,13],discontinu:13,displai:5,distanc:14,divid:1,doe:[0,1,7],doi:[4,11],done:[0,3,9],doubl:14,down:[2,14],downarrow:8,dresselhau:0,due:[12,14],dure:12,dx2:8,dxy:8,dxz:8,dyz:8,dz2:8,each:[1,2,3,5,7,8],efermi:14,effect:[0,1],ege:6,electron:[1,2,8],element:7,elimit:[2,5,14],elk:[2,5,8],elkpars:2,enabl:[0,2,11,14],end:8,energi:[0,1,2,8,14],enorm:7,enough:1,eoriqu:6,equat:8,equival:[2,8],eriaux:6,eric:6,erron:12,error:[0,3],especi:7,etc:[1,8],evalu:1,even:2,everi:8,examin:0,exampl:[1,2,7,10,13],exist:8,explain:13,exportplt:[0,2,5,14],extern:13,extract:[7,8],eye:11,face:1,face_color:1,factor:[1,14],facultad:6,fals:[0,1,2,3,7,14],far:7,faster:7,fat:14,fault:0,featur:[0,1,5,7],fermi2d:0,fermi3d:1,fermi:[0,2,7,8,10,13,14],field:1,figsiz:5,figur:[2,5,14],file:[0,2,3,7,8,10,11,12,13,14],filenam:14,filter:[2,8,13],filter_atom:7,filtered_kpoint:7,filtered_sp:7,filtered_spin:7,find:[2,14],fine:[0,1,2],first:[0,1,7,14],five:2,fix:3,fixformat:3,fixparallel:3,flag:14,fname:14,fold:14,follow:[1,2,3,7,8,9,10,11,13,14],format:[1,2,3,8,10,11,12],former:2,fortran:12,found:11,four:2,frac:8,francisco:6,fri:1,from:[0,3,5,7,8,10,11,12,13,14],full:[3,8],further:[0,2,7,8,14],futur:8,gamma:[2,3,10,14],gener:[0,1,3,7,8,13],generate2dkmesh:10,geometri:14,get:5,github:13,give:[0,8],given:[0,2,8,10,11,14],goe:[2,7],grid:[0,1,2,10,11],grid_siz:11,handl:12,harmon:8,has:[1,14],have:[0,1,4,5,7],heat:0,help:[1,7,14],herath:6,here:2,heterostructur:7,hexagon:[3,14],high:[2,3],highlight:14,hinuma:11,how:8,howev:2,hpkot:11,human:[0,2],human_atom:7,hybrid:7,identifi:[0,2],ignor:7,ill:12,imag:[2,9],implement:8,incar:8,includ:[2,8,14],increas:14,index:[0,2,7,8],indic:[2,14],individu:2,infil:[3,7,11,12],inform:[1,2,7,8,10,11],input:[1,2],instal:8,instanc:[2,12,14],instead:[0,2],interpol:[1,2],interv:5,invok:9,ion:[2,7,8],isica:6,ispin:14,issu:12,jet:[2,5],join:2,just:[5,7],k_x:[0,2],k_y:[0,2],kdirect:2,keep:7,kei:1,keyword:1,kmesh:1,kname:[2,14],kohn:8,kpath:11,kpoint:[2,7,8,10,11,13,14],kpoints1:5,kpointsfil:[2,5],ktick:[2,14],kumagai:11,kwarg:1,kx1:1,kx2:1,kx3:1,ky1:1,ky2:1,ky3:1,kz1:1,kz2:1,kz3:1,label:[2,8,14],lack:12,larg:[3,7],lattic:[2,8,14],left:8,let:2,level:[2,7],librari:[8,11],lifshitz:0,like:2,limit:2,line:[2,8,9,14],list:1,locat:7,lorbit:[8,14],low:7,magnet:8,magnitud:2,mai:[1,2],main:1,make:[0,5,7],manag:8,mani:[1,2,7],manner:2,manual:[2,11],map:[0,1,2],marker:2,markers:2,mask:[0,2],mass:1,mat:6,match:1,materi:[2,5,11],matplotlib:[5,9,13],matric:8,matrix:14,maximum:[0,2,7],mayavi:9,meaning:5,memori:7,merg:3,mergeparallel:3,mesh:[1,8,13],might:1,mind:7,minimum:[0,2,7],mode:[1,2,5],modifi:2,modul:[0,3,5,7,8,10,11,12,14],moment:8,momentum:[1,11],more:[2,7,11],morgantown:6,most:2,mostli:0,multipl:[8,13],multitud:8,munoz:6,must:[2,11,14],name:[1,2,7,14],nanosci:6,nanotechnolog:6,nband:8,necessari:2,need:[1,5,7,14],neg:12,nion:8,nkx:10,nky:10,noarrow:0,non:[2,8,14],noncolinear:1,none:[0,2,7,14],normal:0,note:[1,2,14],now:[0,7,8],nprocess:1,num_grids_i:10,num_grids_x:10,number:[1,2,5,8,12],numpi:[9,14],oba:11,object:13,obtain:[2,3,8,13],occ:8,occur:2,often:14,onc:9,one:[0,1,2,3,7,11],onli:[1,7],onto:[2,8],opac:1,open:8,oper:0,option:[0,2,14],orbit:[0,1,5,8,13],orbital_nam:7,order:[2,5,11],orient:2,origin:[1,7],other:[0,2,7,8,12],our:0,outcar1:5,outcar:[0,1,2,5,8,14],outfil:[3,7,12],output:[2,8],over:[1,8],p_x:[1,7],p_y:1,p_z:1,packag:2,page:8,parallel:3,paramet:[11,14],parametr:[1,2,5],pars:[1,2,8],parser:8,partial:8,particular:[0,7],particularli:[0,3,10,12],path:[3,5,8,13],pauli:8,pedram:[1,6],perform:[0,1,2,7,8,14],permiss:[2,12],perpendicular:[0,2],phase:[8,14],phi_:8,phonon:1,physic:6,physiqu:6,pip:9,piscatawai:6,pizzi:11,plain:[5,8,13],plane:[0,2,10],pleas:[4,9],plot1d:2,plot:[1,3,5,7,8,10,11,12,13],plotting_packag:1,plt:[0,2,14],png:[2,14],point:[0,5,8,10,11,13,14],polar:[2,8,14],portrai:2,poscar:[7,11,14],possibl:2,post:[7,8],pre:8,present:[1,2],prevent:12,previou:1,primit:14,print:14,print_kpt:14,prior:9,probe:2,procar1:5,procar:[0,2,3,7,8,9,12,13,14],procar_g:3,procar_k:3,procar_m:3,procar_merg:3,procarrepair:12,process:[0,2,7,8,14],produc:14,project:[1,3,5,7,8,13],properti:13,proport:14,provid:[1,2,8],prtprocar:8,psi_:8,purpos:14,pyplot:[5,13],pyprocar:[0,1,2,3,4,5,7,9,10,11,12,13,14],python:[8,9,11],quantum:8,queri:2,quit:14,radiu:8,rang:[7,10,14],rashba:[0,2],rather:[7,14],read:[1,11,14],real:7,rec_basi:0,recip:11,reciproc:[2,8,14],recommend:12,reduc:[7,13],refer:2,regard:[0,7,11],rel:7,repair:[8,13],repeat:8,repo:13,report:8,repres:[1,14],request:1,requir:[0,7,8,13],resolut:5,respect:[0,1,2,14],rest:2,restrict:1,result:[7,14],retriev:2,revers:11,right:8,robust:8,romero:6,rot_symm:0,rotat:13,row:[2,7],run:[2,3,13],rutger:6,s_x:[0,2,7],s_y:[0,2],s_z:[0,2],same:[0,1,2,5,7,8],sampl:1,santiago:6,sart:6,save:[2,14],savefig:[0,2,14],savetab:14,scalar:1,scale:1,scatter:2,scheme:[1,14],scienc:11,scikit:9,scipi:9,screen:14,scriptbandsplot:2,scriptcat:3,scriptfermi2d:0,scriptfermi3d:1,scriptfilt:7,scriptkmesh2d:10,scriptkpath:11,scriptrepair:12,scriptunfold:14,search:8,second:1,section:[0,1],see:[0,1,14],seek:11,seekpath:[9,11],segment:0,seitz:8,select:13,separ:[2,3],seper:3,set:[0,1,2,3,8,11,12,13,14],sham:8,shift_efermi:14,should:[0,1,2,7,14],show:[0,2,5,14],show_band:14,shrink:14,sigma:8,sigma_:8,sign:12,similar:[1,2],simpl:2,simpler:7,sinc:2,singh:6,singl:3,site:8,size:[7,11,14],smaller:7,sobhit:6,solut:0,sophist:14,sourc:8,space:[0,1,11,12,14],special:0,specif:[1,2],specifi:2,sphere:8,spheric:8,spin:[1,3,8,10,13,14],spinor:[1,8],split:[0,3],srvo_3:[2,5],start:[0,2,7],state:[2,8],store:[7,8],strongli:2,structur:[5,7,8,11,13,14],sub:1,subset:7,suffici:11,suitabl:11,sum:1,sum_:8,supercel:[7,14],supercell_matrix:[11,14],suppli:2,support:[8,9],surfac:[0,2,8,10,13],symmetri:[2,3],symprec:11,system:[0,3,14],tabl:14,tag:[0,1,2],tanaka:11,task:8,tavadz:[1,6],termin:9,textur:[1,2,8,10,13],than:[2,7,14],thank:4,thei:5,them:[2,8],therefor:14,thi:[0,1,2,3,5,7,8,10,11,12,14],three:[1,2,3,7],threshold:11,through:[0,2,14],tilman:6,time:[1,11,14],titl:[0,2,14],togeth:2,toler:11,too:12,topolog:0,tot:8,total:[3,7,8],transform:2,transit:0,translat:13,transpar:1,treat:0,turn:1,tutori:8,two:2,type:[0,1,2],typic:[11,12],ucb:2,unfol:14,unfold:[8,13],unfold_result:14,unfolded_band:14,univers:6,universidad:6,universit:6,unpolar:2,uparrow:8,usa:6,usag:[0,1,2,3,5,7,10,11,12,13,14],use:[0,1,2,5,7,9,14],used:[2,4,7,8,10,12,14],useful:[0,1,2,3,5,7,10],user:[0,1,2,11],using:[0,2,9,12],usual:0,uthpala:6,util:[0,1,3,7,10,11,12],valid:2,valu:0,variabl:[2,8],vasp:[0,2,5,8,12,14],vector:[1,2,8],veloc:[1,8],veri:7,version:[7,9],vertic:2,virginia:6,visual:0,vmax:[0,2,5],vmin:[0,2,5],wai:7,want:[0,1,7],wave:8,wavefunct:8,weight:[7,8,14],well:[2,3],west:6,when:[0,1,3,7,8],where:[1,2,3,7,8],whether:14,which:[0,1,2,14],white:12,width:14,wigner:8,window:2,wish:2,with_time_revers:11,within:[2,7,8,9,11,14],work:[0,4],would:[0,2],write:7,written:[8,10,11,14],you:[4,7,9,14],your:4,zero:[1,2,8],zone:[0,3,14]},titles:["2D spin-texture","3D Fermi surface","Band structure","Concatenating multiple calculations","How to cite","Compare bands","Contributors","Filtering data","PyProcar documentation","Installation","k-mesh generator","Generating a k-path","Repair","Tutorials","Band unfolding"],titleterms:{"export":[0,2,14],atom:[2,7],band:[2,5,14],base:1,calcul:3,cartesian:2,cite:4,color:1,compar:5,concaten:3,contributor:6,convert:2,coordin:2,data:7,discontinu:2,document:8,extern:1,fermi:1,file:1,filter:7,from:[1,2],gener:[10,11],how:4,indic:8,instal:9,kpoint:0,matplotlib:[0,2,14],mesh:[0,10],multipl:3,object:[0,2,14],obtain:1,orbit:[2,7],path:[2,11],plain:[1,2],plot:[0,2,14],point:[2,7],procar:1,project:2,properti:1,pyplot:[0,2,14],pyprocar:8,reduc:2,repair:12,rotat:0,select:7,spin:[0,2,7],structur:2,surfac:1,tabl:8,textur:0,translat:0,tutori:13,unfold:14}})