From 9608339bebfc154876e6cac623f1bbbe7a76891a Mon Sep 17 00:00:00 2001
From: atztogo <atztogo@users.noreply.github.com>
Date: Fri, 20 Sep 2024 05:26:57 +0000
Subject: [PATCH] deploy: 5ad44f77d8fe37d93164718f4f497d0de4449c01

---
 .doctrees/environment.pickle | Bin 215199 -> 215626 bytes
 .doctrees/pypolymlp.doctree  | Bin 50873 -> 52620 bytes
 _sources/pypolymlp.md        |  18 ++++++++++++++----
 pypolymlp.html               |  32 ++++++++++++++++++++++----------
 searchindex.js               |   2 +-
 5 files changed, 37 insertions(+), 15 deletions(-)

diff --git a/.doctrees/environment.pickle b/.doctrees/environment.pickle
index ddaeaa13cc8aaef7ac01891c2d6a69dc591949dd..97d8032a4dd7072c6acd6fb1c2773b0eecd6c57c 100644
GIT binary patch
delta 14205
zcmbVzd3=<$)<4P9cDh5Sduizk6zG&9`_{csC|lV?u#};lwllPy($0W@TF{HOb%5$K
z7!^>^tJht;0}LWaK|ur&DlQ<1pyCR$Tot_t{?17<4=wk1{k-qnKa%hH=Hw(fIZyIT
zp7g1QgAO`_HXrEMFMP4JenGX>SZ*jcH`waU^X)dXwbtqIE2}crR+_4<l}?Ax)PkJ+
zi3MtFT3DmkB4b0H)6sRYxw6(&Z)mVq%L-mLb6tbe5m;Act+fuUTVgQQnVk-uxwgS(
ztgd!Cg0uo`&FP>EO-_fuxz=W?uP~OGpsJtEUO(SjW37e)U+h*zwRJJTGPBJnI;A(y
zsI9Zx3|6}hvkG%HuUEIE&RV^srW*R?UsYZ)xU|Z;*k*-JmRW0RjJ4$kYaP~yCVWkI
z8Efizt$;GS&00}ms56@DRbmK@)0NdP!M;LA>P;1<dQ)u~bi~_STW-3`$ueiq$Ph=@
za&x_@%%%-n9caiQ-Bi0FiG-++8DitQDqXr*43IbiJl#&ODR-`PPIX#h)pkQtY=WlY
zFB{YpQq->LJxG$8o}NTf)#CK-BvGwNPbA6en)EmlufCEVMS7|G(|eLQ^?Z5^iBNU@
z<4CmHvwu7ZR}1<l^o`Vv2Wn2y%=gd=y%(C)#Eek&>Ha-PZ*@=qSkhBH-9K_jn5Ge^
z&4pGyMk~}|3~0Pw?U#{6Le)tb-AQ-Vl9AdN44QUFx6*QJS*@|gRBE%9)){S8&U>7x
zmTqVz1CtO;24cdUHUv>DCc`n|ZW@Is1(PgHk}%1|Bo&haOcF6E#3UJ$B1jr7@dzhj
z(hHMfOyV$^j!6V2w__5G$!tu*F)6`>yKo*N?yoXLQJ7R<(i;;qCOt8!#)Ny#iio?Y
zo_9o#vK^C9Ozy&@J0{C833j;#_$!U*j22z^y(`8&kmSQ1(xU73)%{#Tr?lu6&tJ(U
zbWDpb>`@`1b6Ru(^B&}7=%5ze-t|I4C$;E~{vafDREzHMiYBg!&T7&1St_LDMlN<;
zB}8;ui|*Q&LPE#2=nTHiydpZUMb~4zkkElGy5p;bgidVHtsC3IHPMkRx)<AogwAZy
ztvDkjbZCoie!qvfW|Y#1qG^H<(X%bOJ<EiI-fhtxcuGj<;TGNU6GB2Sx9ED`5E44N
zMfZF!2RDk&ZqWtK77{wVMK^k(kT5J;bWc0EWOoFXt0RWw!E<}>kXZHYAyHlR)69ki
z<)*r7tIbf=ut>c&Bz{Ch2d=W#j%Dd}wXi0Jb|{!!Keb%2!8ciT^w8LmAt)Qm%Ir0U
ziDRY+ogj@9a>r)pFRtfgt0h5QI5YxQfu^Cc@i_c7&Qu3#mRV~Tnd&QXagv&$>f1vT
z;mJEU^eI@1Rt_`d;FEQa({h|=sg}<mpZK|AISF}@x4nTsZ?~4O_7&v;P#&wkK0LIF
z34#ED@pfy4tgfOw49YPAZ!I?xQBI*8WAfJWBUF@osjG)a1Wz30BSc?NPsH{E2MD4I
z5XnIFP!|pl3)(JgDZutZHQxn7ji|2;iwxS-q0tDn|A=^49Z_kwM`_aVNWU)LLh?~B
z4vX~t$WxR)JTfRoddUmSM`2C%%!mNB@5nIq&k=#@=HX##{Kx?HJ&-d;2C5$p3sdKg
z3?zDW!N_=60UsI}uZBRKUBCsa2S=vCd|VxQPQ7njvij$!64F&o%uZ4pN6%92W0TqE
zKCslsW@f8(1<7h-X0;kSK3NUUs#f=pNme&x-LD?VPG%+DX@T05oeety*8MSirdpDl
z%#Qb`vFh@iY&8LN{uo3@sByX3YE6E!x;)niy94O5;JGwO?Uk3UnhKNE=DgWzMP9P%
zlV7PW%}Q2V^JlA{j!ssC3d+<UGn3h&Ep(>(eL=SRD=1GGvsAq_Hd+0Cj6==INoLWX
z&?t5D*lcy}_++;BG}Ws;3$xWbp?Xtct$H>$S&bfNR@*>x@g+J`Jv9yr!Dhx!G(w#*
zK3n}EKZW(b2E92szL>9hmT)gv1o;M#j)-pnBN6cppb!z?0A?WK8^C--7)KT>BEA9K
zjfigm&4~EA`zRv5{y&3=um777@%4X~7pysA12~8z-vB;E#5aJi5%CS+G9tbK+(5)P
zfB<hmd;^F=#5aJRi1-F@8zQ~|WFf+3$ua>EU;pnwgv*i6Qh_j79WWs*f^UX;XuuIL
z-(Fp9vXxfDOPIQQLJ!xH2?}BT_R|oyoYGL&#)(l})T^6|{anW;%@UGp^c15+n~Q4+
z^Swl^5NdJii_;2O|0|x_5z|Le6!ot1nLQ+O&RR$W7dd;YK<vzB67RY`=OtONqvR(K
zDs@TJXl#?Hxa>WN(o6>>@~ylik-yn35UUwYqh04M9-}W*dkieA^%$60w_jFEuiq;X
zwIwQ|e}fm#klgyaUXf_dQcsP6ci$sNwD;coB$~P6h}0W;{{xacvhqX8xgM;eq$}H4
zLTlk+j8b20DO8^<mX3~iD20HecTI5ICBP@E76~wS&0+z*ZIwj}A6dc~HDh<6%hy>W
ziXU7niq!|#M!Wj5c^(xn*T%<$DbV+Fr9EL6C8IY)yWU?{Dk_iOAS;jF5a~Moq*1WN
z8%0B|Q=66wrs^39e*XJ1VW#Am&eil>gD4JqUiNI#>pre0U$6-k6#Bj-RbG2pj$-($
zvdJ|&d|dCnCW|M%E*em=(wTn>R=v2@$F*Qfy=dg(R@tkiZV9~KkT%!skW9=@37*|0
zLB?*;Vb`v<yM>*iy#lC3d%L@Sep`;Ya-S^zWxpI@@WDve;|Iz_rQn0If58WRTpJGw
zU%Gl9mZq}K>s&iO5aV{`9+gcVX_q!jj(PM>`?xNDBqw(1C-(^Be#d3;t~Q<P$rI8{
z%1POgEU4r@CBq`?w5;^O7x#+VbI;0F&VMP}UGjB@=7PSFQE;T)$F=TTP0+deelJ4;
zo8A6{98=bLY3}d^3FcgsE&X^&f@N2Pch&6ck*>I(Wz3=Q+%Fx3{#QE)+kcau?)Pt5
zx!=EITt~0X6{E<$F1!LJqg`L#sN^i#-&#*@T5(?^9i_i19i<>|0?X5jA5$ytb{5un
zO0G!m1v=7$psaVV^Cd<qU~mALE#cB2vYxOzx4?SVn3=|2?@9{Ul--`{aotEVL0Rvf
z8ba(6p3sx6RInSv$z{nt6G>nV;JPDY$ZiP(<48M)VeZTEBt)`dNd%TWt{ax3u|s>2
zK&dbzmFOg_?Mu!{Xflw?5>{o97bQ#?Nc0jG4kiu>zZpu_OXwUytcqwYJd?a6*$=Zd
zh2?n!)>Gb{`wGY=sW7;Z9P$>deiHGQ7SfB!N(uK(C;ybNc@{AV3)^OsU`ZyFkRPPk
z*ite<vP<Wa&twY~Ci1joW6WfagcqvGZ?f9eTFp5z3&}jG;INTbrG*KL$qN$dmXhZM
z{KuZVi6oEROME4~u$=rU&EB|=JR#W^SCVHWENvotB^>w=IUr%sYLYBrZmTx$eyZlj
z{cFib((cQQoR)C?<D^Me8?v4(l0ARxDbmPcn7jBH@}5*kdyX9AFw7nL0&z+9_)Fxp
zga=+FJ`%##`JjYLT%=OY&z0>YfU{xlkT<mucx{(v%+{ub)+2k#>(auEedK)!2OiLz
zKKh_1Fj#gl^>SZ)pM*)R@FUu=KWrz#lD%?_tdIj-`6(GB*+VDDTN182rG@*t(*$-;
z9%}v1k}VSc@)bEKVf#1ofzi9Sd`~V)cI$caEr((5%@@hXl4V!OI4@!B%CBUEWHWy!
zT?PC{=`~LvEWA#<1j!!!leGGD=|Z}6>B8C<ljN=0bOK?1ztbUX$__F@?V8n(^`^9t
zef&F3ajTSu5QHHtVLOd;f2g4Lv+u%Mv&x%3#JYXtSu95R(Ax;gdiQc2wMppXN5@HM
z^rv@Acrk!xQK1Vy_LlJWZgizo_$h=QlI)={dcS1nMbJJHu8XA8B_z@G0%0x#3}D_G
zG8|v#SFy%)=zMT24TI$`9lDr(g~q$5#?dSxyPxhs7f9G6fx?>)YPtWGNY_c2kxYBS
zB8hB8Pr6#N-o0ssgm<UXW(gzuQh%vCAdTKfSng^%L|y*MF!&`A!G@-TGZWU(6!uIy
z-OuJs1>eChi*k1Kc8~AoWl&hBLDsul2hauy!w1s42>U4p^x?<HeJml(qyO|^no3aC
zyH5?F<y63_!|5o=ZXAK`;R-&ZaCjWTJK`M@9?zunC7h70!L}Stp<f=IDHYUwjlEHz
zu@z%IEPtVOUn-=-WrdOB=`;y97J0PX0TXGJWLHk2u&VGr?U+J05oUM{cA(|CiR{Oz
z;H<W%<v`i()9Blzm%ICPx>Z41@BZ?3I-3YM=?)F<m`%$h+y72lN7NqEtoYN+qF!nc
zubl4n@I#G&sCOSNrId2?wUM3_TzeTkCeSt${ZgP8E9t8OS<Li^Kt&7aVS)PA(2qG{
zM{HE*j<V9zqQG|{y(o}h1KlDJs7Ui$7I~W7bQk>>VduVskvHeXu()L~@;`s@OmXuv
z=q}27_pZC?JrYj17ej)xpES~mRKUUap%0N|Fg7pu`TJ>+)Ec*vzAT~cL7Fcslr+;)
z$$rp6uSocz13br^OQAzP`Mufk)i@On&s5~Ep>7iG{$mZ@2%dI8zg~Tq7E0)=Qmcf`
zPWqsPNsm%kmwR}F!Pfj3w(T)6IN9Gb!lcJ(cY?CsJ^2ZmMg?589@h@ehCWGGNch}S
z=mO3T-b5dg@WZERj;z-6SqwR@(DEED7jWD26n=ei^8OcSH>vvUOVlaZqE}#sg+jn<
z6qZe{oAx@bA*|Mi3}Htn(&1`wK@#ihg1-OZPed@WM_uqFI|w|P@RR;YW~K0Sui8qt
z1O-ktEwsbwb&aXk*1#riqcgBDB+wC*T<<Ai<TDcPKDG^?RxEVG%32`dqBrPf35UK(
z^9WnLgC?*ic2XNxW%0Xc0Ly)o_HY;OqH_o?GJR6>Zk|>pEH>M!66#G2b#Q>5V6!Ha
z8*Ro0lP#gaywt?5y(Rn8*U=}r!x@(WYZ+uMgUxD?wG2>;6&I3F=G;xkse>nvW?64j
zA6Dw7Q`xDvXd0_+qrR-_0L>QNGw!AXX-=kEe18tj%w+9@NgO+BphYYpi^Q-wZ8Vfr
zGHV;1LhP)qjpotvO!mrQ8i#pe8i{4udq8C=o4$um4zm+W1?*H7dnP0actB8|scy1m
zsAno7M03G=VUae9=H_Oq119ItIhkzJVZvK~_%V`${oT)&oQDvcFlGeV$BYN)Sho5n
z8H9ANsJvVDb;=L4l6<WxrPH&b{IoEBQW^(!G){MBGGhtNWW7#<{qM(2ps`tOz*qEk
zewsj{Sz<fQr4d;y<UQ(Sd50i`E}n*#Z@dSd`{EFNfZWDjKS&>;b9uE{Y{Ma%%YOdA
zQ!s@cIznUViY(!qOYhSt(!|IIG=jw+rVg@#y?mJV=veO0zALA}WF0Ea34Aom<G2-B
zn&Ws6c7H$zlY4pp$TG}^scl#NMR#PY`?8qv6PP}qqcqX)eX!Ip-)M<s<S30{<B!t3
z4%YYGV*S!lnnCso>$`8UK9gN<htVH6=5a>17l;>o;6vJ<&HczT@R{t9V{{0O&PH#}
zVo4v-Q8Xf(M^$JxpXS@J$y}1f=K<oA521Cg7pv$`>-kX{EzVZYzA}d0JHRv7leh&^
z#Lj*~SF+2;p$AZ?XKkO-?yThmG+xO<KBF_)_TzLoTm6}*yyyhYV&Nw}<@d0mr#wa9
zeMSxJvs0d;ne56*T0l=|E$i9Cr|3BPiRk+=-gjul_&Lpmen7_kP7AZyiht8r_^BTa
z$>IGjx*_{bg4x0!L2+Z5KMlxXD|}$pdG`z2i#>c6x&dl>Huem-bikK%99#4w9Zh@Z
zu=WTtlNFz(*>sv_PS1WkOUIBYH_c6y=FWXd$FncL_Lyt_icVp*=U`M8Ht%bCAAPig
zjZx>|Jx|qakXD4b)RF@el0(5FJQ=wpM<uIfu=a20AiA$Z<<f8I2#5^Nc*t&1xwohc
zqr=CF_zDG>PBo#W9*#fL>2)+BpR0ds_32d@DXua2+|t-w(3!<H{shlVbS{sUh+G~m
zp}AsF0CnEL&sqa)eF?3HgVjECdM<mtUOu|Cm{%v0*q#e?C2inE(sG@!Tq7)7gk{jo
z`BhG4QLb1NRt<uQ!lPRH5_W71%O38D#OH<iXVH8QRu>D8)R~Xz2zK-`jid)PZ9N+l
z2haDrLi-&}dnyb47aha8{{j;RM)l0~FIZxC{6Zg~XLGsZPyP%uAC%{5R?qCez!u}r
z$ZsN$hz?;cIg8!SCGXtq{T^W;?kY{7qdFL1S7|SJxz-E}5eD`M1JB+x@U$F$L|4M!
zf%yS7wdJuDdLk!q;Y~BO!ps8p@Sm`bKK4&KRJ_EeUxPQqr$qbpE}BBt^E&KOD(rvc
z58A?%8}RlK%-V0Kq3qi~z>R;q0ps7A$H)KWb(%=e^6H?oryW*^(i=29W^K}V_}v44
z76a}lPCO*$JIm>tT{_9TgqAR%AI}pZ^C<Rk20vFX^5Tc;Mcw&{deIbqoDL+Or5DZS
z2kAwWpQ0B9@+0)30DgX6MEK!(k-|^Ti$eLad673iGcW4O&&xp*56gkXlX4*Om>lZi
z8F`VPC2APvlpl{5>G;_=sN%tRkq<u=hcY}8hYZidp$rehp?>h%=af9sYwZupLfDq>
zB+AG}JhN}L>>R{DdhxEbTHfj;?dc@F-AUTlNqV=F^j;_FP$%iIN5Ze7t(GGmkxT8J
zq+^|=k2^`9c9KqXl1_G#KJO%bp-I!Q`Lmjc(pR0NZX<+ea6Vcs`c6_<Cn>@sxxb^z
zBZQ1*%e<7tn5_IRT~ueE75sxd2H7M_9#E4k`D~k)GAMKm7sm3`1n)VMEQRd4my*w8
zti;J<3^M#`0~vm@fed2|GW=Kr8GfmO3_sIAhTmu)!w)o&;nx|+aGD{*?=q0#H)Y6h
zOpsxWL548~8O9i7QR768pI|`5?=O&Hj6sH9ULeC5gA8K~GK?|E@WXG3({6WAO9LPC
zWaj6iB$COjpN|sT$OD=@;B*9AYfXkl#%jCCP+4y-7u_hL4>;|PpekcSDZD20izvbf
ze!OYszG&jEXyTq|=8kCMerV=yXyRUI;!bGhK4|7HXyP7dwlty#nz#d+`S_do@SFJP
zoB80I`3I<G{&Y3-fj9GUH}PRN^HDeRK{xR+H}fGk+p7i?b+K2O@!rK`n9X~fmS&!D
z-l5bt*uWhM6tY5{k^=sy(J66c6MIOflm+}9R3S#Hrdyt4zw4Al{bnGlhFCiCX}(HN
zvXxEsRWiKrbDsKeS}1$mS24iPk#~KShaj8gr&L4M=BMP6u1xV)G9Vk|uS|z`>SlkX
zk|eOp{>oIy@&lAY$W{fwf{?)4g%lI0WP)@@ppp&Q6M@P+$gTxK^#nF0NEr%QQ;>2S
zWN!v3!y)@6NSTdg!AhkM#-yV=%br2QSbMOt0{CfNm6?JMV`pcQF!pv=Wr`qTkqBq$
z-FO>oM0TkgH&+y*R6*@6A<96=z6()?Ko+l8217PO&%5Xp*)hG617vupG8(dJp~^JK
z{t>F=Lv}t?sfBD#81Me(Fl91Hcr=`kEGL|gdZm!|hx2MN5xiPy1ozKBBe=@15z1UJ
zG9yx10NI{MWhP`%QA!D9i=q@OWZy*bPUl1`cYw4mT3G^Fc#KjG+0qzp>~M@Sk)*Kh
z-IYm@LDY;ON$lC~N(D(}fw3^yRA!Hb>Z$BVEc7<jof4-kq#!;T54IE8<#=#<GD}GS
z7sRvK37`|tUQ2)x#j`&JIXF=n08(Y5G74UV{+<Z!#<8o3Fo-xdG6~A!SWS}Bk3_J?
zlc4zs_E8dyC4%)!hP@zyZAez?A?ua`6(ZR56r~h4h%G4)G0`lxr?MQf4Lu>Y!kK?B
zWf)|6y&%LQ*#o_l38V)*)=ODLqS*M}&}<aj&|4Yeg$oD2$i;r@t;`}l+1OMFpq{KT
z6>RrpU!-z!SRcg%aq(myB^9!F`zXaexW+i5nekg1&4%`c{=~3lePP5g>}X%Gpl81Q
zlmf^m^@H#TW%u<{Ci~#p<M3r)^i?9+PyLiA*zI*`%GkzD@Dy1vsT%Tt)AAxpFL@+<
z!Ytx3gR-qCVZt@Hqr^X%zX1q}cWT5gL9}Va9zndL5&HyjAiqmr`L+E$!Mu+u{PX)^
zK^#Sbe}!*nSJRXPcuJ!T5Z|%vc7u}A_z@QKPxBuO{o@*OLJ+4k;&VZq(TKBx_*x^*
z3F14A_+Aj_HR6IGE=i)Xi{-Lle%4fe5yWpA@w*`Y(1`1T=u+V6I{^e9^wJ1#LHKHf
zpCAG?B8U@>mTnpoB2>aOB3uwr8WAmsSdEAiM1n>n3L-@#dI};{Bl-v;O%Ql{!629n
zO=W-}25H1#K@8J~;er^Y5u*i>tr0nb$k&JhK@@7lI3yaKmI)d&QK(GOh+;uZ*N7Q{
zn57YS2;xqSC=tXwjW7zLTq8_^sNw{^n_0|)sn%3#1W~6E3k6}*2)iKe(ugI3xLYIc
z5yWzhSRshNX~arEjSw|W8q+LP92&7o5Um>Vuppcou~ra|X~g4#SdRq1=(0f&8#Q8+
zApVX-BfkOjtYDr;hF^qvK@cx%#4Cc>tP!sZVv9y>6~uOpcta37k>Gb~b_t>l34XO^
zPeGSPd~Du9hF`JSCsYn-#Cw8xUn33+;;2Tn3*sY<_*f9fk>Gc9P6*<ZMtm-aGmte3
zm9v8RT2nbEi0_c#*E_!##CeUlAc#vEaaj;QYs4>t_)Q~z7sMYLalHVZKX5>oG0+UZ
zIz#~BLZT7gg7DP{KS2Z{!S5Ia38I@uga{%G34Zq|To6%6@GD5sf`}ah{uft~;sld`
zD*SFzq99U`;8&D-3L+H=ep9KBAks9#Aczc&7$As28ZlT9!;s*2oQ5|FW|YQ^7DTp2
z<Om`k34R-@KoEr*F-{N@kl?qZCJJJTMidKTIuiW$)C@t)8WRHyZmgC&1al{<;Oo7m
zg!v9q)<&NM!lBDG&mRMK!=0*gY|e={b53?IIKj3JQr;%tv898R!oZ85C4c^0aepuv
zcK=2)7Akt%%r>ZIQBcrXtoHg^xDRgeM$u;xTy?L3LLJvMH#FEm@Z&<Au@Ww#TLMt<
zt+m%kIS6I1B_?A%{8-|OHP%|V2W<&K!LQCfAFg{<nV>W@2N|W@YK9*j9NO!v;TOw%
zhpx_4-+*`5Egd@z{l5q9<s0p`Dr>#71m5qzV;6=h_cj`!vK(0kz!JEDKf!2+yX-cn
z(K3)Tmcb$$D$0HGs*G@%9*ReB!am>fpGLgKH5je`)xvaRt#N@7Ei_6KrUpwSKua_v
zec<YQU&yuYHo&ly1*RoV%U3WC5Q1&iN~^(AS5{-VE#tP^oR(j2&d=`v9XeyZ&0K~v
zbFH&@9mI}~Ay?dReY}!1c5FS>atAgqygP?O^sc1@p`4yl#NKjxj3{)Ro-!n~05EY0
zrg=V2T_vw6XWYyMo4JvP(E^mTFoM~%^a7@1f3HCQZ<)ydbiOXf)?ja_GXFRKdrb%T
zb)G+1r#eT0Z=t!~y2QTVzZ%gM8kZPFBYzPGzSB+h_8MaYPWJylnx-4ejkVUs&fU4S
zH@ay?oAob7q?_JghcRPk|DrR05tNPaaNLYaa60__pMPsmF2m{ZJVOwamMJ(pU&E9@
zOor5$ms%GXYs`ka`uPx+1BU%?!jiA<9UoZtouicvw}#~w?0{#@*@l7^ESBxObDlM4
z2iKHq&Q31Kh<gi#4r@*u$}*_;azz=`?|{(QDXRBlv3M#Da46TD|67!L7n#gU?Eft;
zd?%ti8^ND{J*WSNSid#6{vs?a|C6vdfxh^UusFxV!rp0FOSSxr>kqDCmSU*IW5@C`
zqI2v_HvHzhz<$qG`uK^*9O|-uIm#@b+wqsl1=gIS^rgUU%~6)+h7^jWaK0Hf1#4x!
zv98JtdkP%cpf((0-N7?Bx$&|)d@HP08~lHfiJxY5gQ^yNp}Ha~lKq*Zz*nV0wlfzF
zQg^||2>&<0e>JvRP=a@rt({1efPAwPi4u@IJCP^>xuX+_5|CRukthNA7QU?CZ2m35
zx;v35f$H{7BuYST>qMdi<Qttxlz?oLB>paK<r0v4l~~a{z9F}Q$W`Bws$nc7UkR(i
zw~JQGeo=Nnmf;IVs|6)E`NIKVT|P$cJl-)2_MG>dEAmFU9o|FkCGJ%2M9VvDRlX8K
M(%jGID_52O2e_&&&Hw-a

delta 14180
zcmbt*33OD&wl-BKq%#klkckXrVoU--2qZw}Kp=ojqT&T?lFra1>CowxL8U=2n8YB#
z(@>%eg2TJu1UAr$A^`*yL?%UXKtS<1Ad`YuufV@|Rh<Lj{@1nMd$3m3x4+u8t7_M-
z>T~K;_PYYtE(_fBexKff4b|3q>m3bq(`&7!3RkQ5gpz{dF(s~6I?L>84W3<7Rd2SX
zH(F~Q>io2>X20r+%7N3Xt+VY`S8JEqR@+RhmR?cQXt&kOaM)|C^{!U`a);eoS()Bo
zs<F9ReeDk03~QaW7VP<y*Vs)$$?E}AV}q;JP*dM%H`UgHUU{{tzRFx{tx`9oh5P&3
z%#~)FxxU=&VwrwQn2({{HWyXZ#PqP}R^NuX4c6MZb+ur_ucqE^wpE(S&5bUWdl!u?
zZtYxCUtyjD4PqB7Ypt_gtwH8FpjB_GO}AUEwT-UU0Db7Dh8kC^m%XL|SReBoQ(Z%?
zxlz3%y?_L(j`Sq;rwl)JU3yqtjMAx-B^?qNq8vy@U4?6rYl6!XsUAsBitVav_{r|-
z3h`=iMm*`FW@IFh1a*8ySJG3h%Sa@t>e7rj5~jYA5k->KeHp20?|y#jm5fjlts45q
zskP8}M&Ah1T`lR`Z9tITK!EN6y@_smVdq(9oefb}_U%EE)LngJNvwLZZ)8>vT`xeN
z99=y^FErp3>3o#hr(Y5YRmb-0N>Wryzn;!;&~&thOs}w(*PH6h)9u#j4JLcF>tR<<
zOE6mLhe;eJcVNQZmxU-2lWa`5!-gV?$0QGvE|?Tzl7LAGCOt7J#UvGzGDw`3Foa_<
zNycP6CPqvqVG@nW-Iyd|G6j?Fm`uflJMw-++-v2CLNKYsBngumOky#q#e{p!iio?&
z#@mcS*?~zYCUY=J!Q??q!rg9&T_-xD#n9I8?c??&Z|;y5!+k5?;SxHf#c+2}JD1Qg
zEruZlLPF=X7+&<<&CAe1ErtWbg@jIOG5qKf5<05I@VAgXToawuV%V4>q*Nyt-xwrB
zbXtqy>m@?ML9`gUxP^qyYcUMIA|!NRi{Yj0cezn?Vv8Z~f{@UWErxrm_wq7yW{aVq
zSxD&67Q-utg%qMVQT+ar5Ye+OhWx~RydrwH#c;kvNa*1f!)m9H(911`r=JrNI=aQs
zdO%3%>=r}h4I!b!TMP*i?{S+LmMw;(gSq5r4X99avWiHYIzKB`J(U$*8aS~geWt0r
z+)<a&P+tYxm@cQ+WoF}l!3QB<VQ#3k+67^}Nu<x1ZBut;C8)1wby2ehg{$2LMMQ<&
zQhujxLItnYX6dTV8WaIbzG+Zw0*-L0t7j{kD!0}@V767^7AG}B)jfj}VR4-uv=(-r
zMT64|aPd6svV6v~o|excAM=%B`2zB?&W=XDq;4;N!bg<*LwTgSIXleB1VMnnkh;A>
zUa%++hjI+E+sjQvlv60ju)Dqd5EbQKP>z9kd%5pWZ=v9$)@MfqmSqa56R4*`|Kefu
zJDi=MZpsc1m??^|r$#k6Cjs`rzBvi%GAP=4v#7gT4@E&ZHuAA*$c_*E`j#$)Ag`Xv
z@mI%ZhpRVo0@TZc!_|Z#{_0OT;cD)X01}~=4M`wT>dYZ9fl#()NPwCNb#_4Bdq}wY
z)sSfL|8GOis;3K+)f+>ns^-#U)j8}Q^~d65_LVnmrm?yCYV0T=b8FRxl4La~uU4%q
zPF7dvJ*u`BB(teqX^GmDpRabyPgZ}*pR77YB(u-@(pYstLB9IP$Yl2C0Ggx573Ql2
z1<C4yLX&#6G?@iWqe*J_qI~t6qGYwXXo~tiRQE2fQl~;k+KQ*B%SWZCK_xTPzvU*g
z16$~1^@oyt5~A*cCcEvU+3Moq`Rcs9WVZ7II$9k#B47P<ShD)mh<nt1!;@M5DQZ+x
zOY_yrqGWdCN1CB-1EJUOWHowZ4Q%a+`AO;vBWJ5W<tD3nqb92tq0cA&q{-?RqsH@1
z%+kdRb~V1EXCUG``Vd5XM=wQ$5oWmy5#P~gAmTf^6%pUjA40@;^kzhSM_+-6Z|Kh<
z;+yLxM0`Wv;RTzB*wObR$#?Wm5%C@UTSR<Ezl4bI=+_bP9o@e(AikqVA>uoFDk8q4
z_eaEc^gKj-Lm!QZZ|L_T!u`cysYDpAW{wVz;J<E0XrR@9hNHIDY@c2WPeAI<(eduN
zqZOhyydTOIP#Wfbc1#pXMs?G8U-z-G_i({IY@A7eP2=kcTRW9nA;{v?jT1}R&T=ZN
zMobz?Q8c<MCdW(Ux@Q&<T;!Ck0<lw@NP_#?eJ{y^?NiTdXu4Y>r>R|{@#P;#lxE&9
zkx$h{iTr9j0<pSbG}?X6q8Z&#s~LE(UNbPcVV|s)VcRVcwI?c~e*<UVCAn2|UXkd&
zd0LG-9(q`gX!ra_C|f#*hP&@scu?vMdUUZYJ+$bk<lK)nP}cS%c*;2}O5NB}$~K<U
zJ@t4BLDA?Q-8x62<4YcpXxh@*68(3ZRyym+xq?&s?F?}Hxay?FW6Pz6`q=VlcW-vT
zuI1%^_9<x*>Ug=+o_5HxVXLFvA3if(S{SxkvoLIRr2FI=ljO%gD_eAbxo)21s-M%)
zug^aytxY{<a5uf!C^Z8Aq4jg@W^ebJ4R)!8Qty{Et=C@G#+Ci5*80-z-tG@x(=^6z
zmMy7R^VI8-S1)Y!cF){mldWCYs`YW6M?;<8)NC)^u5mGMYv_d?8tS)Gj=;U6{UK?u
zY_~*e+3v3HU-xLfsM@P(T-m3MJ7|BTd*%D(vS!eJt-nG0z1`0qkiK^JIH+07J7;je
z{gL#CyYR5q`k^D5?WxCf-ILz#OCM`dFz@)ovK8OYG>skY2KSm1nzfWKv|i;wP0yEF
zB;}pdYJT+fd}(9aX|26;XS6=d{Z_M!^#i}t;^xp1Z}&6*eN!^Hd;g$C5%%DXAGLAj
zoztuy{8>ZyUC`S6>7s@nye$2%=3k3+$Nj3sD@re3xmD`>+pW?Y|J3H9&mWqFK7Yix
z5C3bL99RA|=`XMx?LKq8O7PguRvWp+mgirjgZOu)gBaMEKvOGUr&;X&r6e1FJT1)T
zrYWA81`<z5q^HG)*eK-J{K!nqYXS*u7+d~;8soN;9Cbl%AGSG|l(Gf?f?9DQB$*%#
z^^6ZC;7blaGm>poz_ne-Wy!9OB#%ipCx*03=pRRpN_akjgi9EfL@vl`VJXBY*{tp)
zP{K()iI0SJy~%eHR-}{55?1viFG-ku2MLpK#6Yq{!n1?OY6;aG(x8a`hUb!(C3_@a
zS8x`QOR_r)OUQbuFrbut*jZEy9ZUSBh4k@cv4rnVB5nzr?je=Z!i{@Luw)aalAk2o
zbvhX%*|{^w7qSVnnLH=i=o+$H!gICccUkRfz3!dpS;Qn29=DU%q=mBCWTS-M^T-AX
zVN)Oy9-U8o1^lmb3pDcDBjg!bzF`r0UczZjWRHaXA15D381Mv1k+7gmpLictcjVsX
z<P+K5ml*k4!e>^JW?60EDl%L4e8*a{K*F)lkq@OppBKr;5{7KhoA~r4^0j2&dzBaj
zWQR*>H_wetq*@luag%B}OPAgt0g?@Ri!7D!)g5GugpKWbfGyiiUYG2oz2u;T{omI;
zKXktq9xN}2cJ^HOP><g5L;Bc{93jE7?xkbo5jnKKe@X^QcK->oQ^Kde)Pw%%ljKp!
zW}GHlCH(apazMhv-|5T7{R6ou*)8YD_Y%HxfqW+6ipyk_mx$9#SIH2`4*Q*iNH`5P
z4G9~rk<J3L#W%<@Z>1CI)Tt8-%^=BJ^XX{9{<Z~v^n>!!SPx1|S;!7p`S553zxV)+
z?Co<j)^k)r#q_7Bl`ZK^A7}0B<)eXTs5k9TP&RrN7$|J;9D4iGkrJBxC~UBtz2Hyt
zsDSz4UkUFHp^K!#`A`bp;JOFG>7$apKZ5p>@R>+DNkS4$e<p0n0O%6D3M^sy*;<!^
zVre)**~rfQLgPIX;%J_bJ<r8ci-ZZ?&=hKU7A4ZBCCp5w5c!;~N~KFA>)nHzC49Ii
zZIUpuH-%-!b^E8$g@m1tfh{%vJ$Oktm*0gA$^dV6OM_muWzZAsu1}$-@P1OkdY{yK
zdVfC}Pf#{`+A=9TGjQ1D4hoM1?n|H#uP~3We!pw_>j%=F1ZAV=%Pd+!1)Pvghf4O@
z92^u^@E%I<k`SIX@0IYgTslL-(fK-TFVGeG6w%32K`qwV>m@o{IYMLkgR$pgDb1D@
zhK!;UC49C_)AIO_q1BRIG?pgIPH!Ja*AZ6J7ea4AVIuo!0yt}arW`1{dm`OKl097~
z(X9&7M$ehM=@cU1*n4%jeF`m?Y~R1p2EtO#gV*34&%&}VYF=9fuY3e$qv!B+N~wU~
zn&=mjJyK4ONx02S&q%njioPnLrG_5jFx)d{COsfwTAfyn9kNq{C(24s$_hTSDE!#*
zCVd;}770O1v=i>x_5eL0*>!X1FN7670iI|sieYgNV%RK&U*hHmvELyppx-+lqVQzI
z;pq7o9ULBa(lJ!Pfsdd&k!3JOFVDG0X_?d-xrn|jq2V!FEGtZHrtn0~&3x2C;Rl_=
zqpj#fce;F-fEVK)?6W7JL(UAE!itwt4@va=xs*OjkO}p?vJBTbhXxg^a@gd;HNs)y
z3JUx4eG_1CZN)Kc+f!ic@ZH+XB(0=f3Cc##olny=D&Ue;xQ}o)Yz?j}4qsf0F5qzB
zI{LVTN7vH=SuOPij6SZ=@*=GeaN9p9ywGv-(G3)KM-E?jiMk|P_6p82XZ>HJu(5NP
zwwb~ki{(%7!{IToo`Xt~SZ_Cm=yfebSGegu77<LWcuKH_<%bgSTFI7drCS30CzxkB
zYHa2@bG@C7-A3<11!F)!vQ6jNtg|%C^T{?`yjUo9+PpV#iKFb9`zC!&!ko8gAt708
z*>;-1R=rK_T*JR4xzTQJXiOiFp5;m3fpLKkbgZeJ_F-W=p}X8};4a#qZP-aivQGw*
zXm&WAma%SmB!+qKreUO*#q6fz$V@hKH!UIs?6uuAo)+Y?#55AienO4A*^S-w&aj!p
zQt1sZ=o4}w>4xwA1<bUEju4G(-vhrGxh(VpI#@mB@fV=|H$O5M;ZSyQ7WF1wu|lSr
z-xSLFwo`9*@m<<ZLfGcL^dEG6u6p{F;p&?4!i{9DF!5};A6=EpjtnGm*z*Z${-`c=
zm!>P6M&8kN$y+yDe&d#wSLrR2l}P8Y_|C9X;2{qEom*pf`pKy!S9Nprmt3~c8x;E-
zps6H^jXwb61w|v<c!2gHU6|=(m>45wgH;@DFbn;Nj(f7$o4x)ajC$Mwm;|n0dXN^f
zPY%$<LZz0S{}3FIng&Ll!8D4R^VrH@I&sBeV1o|PQaUY<ZQ4!aI_mkc)rV*hnZsT_
zMDGh|%+qFKTAsSj-cLPM86jGmd6*7hEeG}1==wZnIu0(}e1s<YZh(4?Gfb99_VN)L
z!>$~mMYq^mf19mUM`>S}4L(wEW5<!Qaaq*BHXH+I9J|Fk86U$_!C_J7;O%wLJHtMK
zrS<VK%{vD_0cYL+F<nf9vGoG-%gy<^DCVo)n^@tTEsAF3Gh!eX(ueK(k`~gQ`C^9t
z{ET*?V|dx!%yNRpl2KfNjKGY~4lT}C$&$NR`R6p7g`R-M|MY{&yZSkV!{QUrIFyIB
zO=e+V((Y{4=UTb?B~51ozYyhEfAv?igk^uJl@C1$ORN1$Q4XEQE-ibC6p&QWa@#a7
zHs%9r<EMl4d_KlGi~U%Owx7f}zL(>$ou=?k#5R8qkp@aecKI|-BYtfBk1z;W4a6WI
zL>u)gU`HazWcKG7n$Mm(4ISb&R(wN;v-mU6tJH7lRx<7uV*}2@S|4-M*r=PvMig-8
zn7*TF?DKDht#J0kceEe-`&k$ql;hxf7x2MB+g$yj@96-t{+1T}exNxJE_!!Y-E0A>
zpamEychA|I?pZbu+=J((<a1%Fy;XD1r@ATnF%0+CeSrL~E6a`Gs;&$X#Jhlt@*+a9
z1)&Yz_z~n_iS317rs$EqXl5awmgDcqc4<bTI{wiD+NZE%n{=G6m_f$~ol%8q=A8v}
zL?K&u5T?Bk%e;hvS;$ONX|5VS(F$k2gJ=`4s9tOo8ysDPl?zEBJ3WmyuzA10Ch%XH
zig<FR&kOtO3Pp&&^D7-r-@B<Z?FucU?+Tq=ybrJw_Pa_~Ft01L6k0N}ZofgOZny#)
z!8_Qi!D`zyKeA4Aa7`hf!T0}3yV2+(zWZX8!rvhPBiQEau(O3>CU&+pH|swl>N~{%
zSu26H43E8I>3D91S@G>*tguja(?Y3$xEwzE8s-}hzUf1v%Bj=Ze9z_e=mSM!%(2&L
z41GpdGP1Vov>SO!7+<a%r%x8~!7RB!6Is@Eh+eR0T<)VpGW%H?!Zuxp2nHRDKQPTh
zpz&sZ77`_zpTC!R@x%ABuKeV^Y#cv!2NKWR%ck%H_cF>)+sgv@QG1y`KWATVFNK#X
z_*X{wX?vN%kJ`(^_&Ix7XMV_D7R(RWp$eX^1BplLK;pT287bhW>SaFsNF5r%^Yk(U
zKTHQzJV`I}=EvwzhG*!I;Q>07;psWF8_vd4rHCZ6<y4tP5}83!hB)z<zs>UY0RB~s
zcc#tqP6ugM2Wd|SX>SMVy$;d`9i#&tq=TA-Uq;(3hcuB(M><HyI!K>%kUs4oo#-Ha
z(LwsEgY>m7O~mF;>mo|ubdW-FglBL@+APKnQg{a`LX$kIm+~Zm=cn%8N@7fGai>nI
ztJgyQQ63+Q##*`oHP({IOy0_Xuw*Wz@YD>?Ph%~q>>u7rF%P$?E*@@>;fEf`@GB2w
z7;cc^_Z`Ua;|^r_Wd}0+tOFT-(}4^>=s<?k3>kjPfegPZLxy9545JJ(j55gZ(+y-H
zBSnr;1|oj4fefPzGW=Kr8Acgo7-f)QltG3cf2X<}j#g@E<YP`_TMSC#;4~N^+)HRR
z+N*75b2{D_se+3wRkoT6(S<Uy819Hz>&@v8m}(tnt%L>oD6!lb&D<AF+!amS6V2Qa
zP23O7+zn0K3r*Y!&D;mg+yzbC1I^q4O?>>#eE3a#^i6#5&3x?5e0??Z<<-o`-E8TB
zw;h`Ju$%d)oB5!d_?VmdkeeOVnPr_E)irqcLX6c?$%oAOR>jt6m+tt*M@b=REXr4j
zBlB67uTt*65Huk~swY_<WzYL6iN+;BRA*Uk<v;aRQpuC-ny=Ci9@H}YU@6Bjo1gMH
zWY_(aTF7SlD}@kuulj>Z4Ex$&nM5MlfB>b+3j;>ooEFAj4^W1}bM}P*r4+KkfncR8
zdnk}gdjpkRki3GFe8@_Il=~rjF$k=5W&a9N20?a5u+ks0%3viMvS)*pDOeV)RC!|y
ztzB9ET{N6M6rwBy{(6WqS@7ZP^kfpw>O+-r!0!xI=0TQY<PAJy<VLO<m1-cThbebJ
zriLk5knIms29mBT!g;^)L^eNMDS)E(aAg=|*Ta>GkWJ{K6hp?kDD{weNAN!17opq<
z(n}G1Jm(_#So=kCX;vh!w>Og4^NUg@facUFuCgvlnFg&!D>H$sjaDW@wkKMd3Rz-|
zVufs34Da)~80B7&hIduwLe}0@sqp1)h_E{B%oz(mF2%8YICEl^F(jVti&e%#)+J8K
zfp>#(aY`jgV4gS_cmnGd54IB6ym;t(g6B}YGK+#(kO&R+WUCUv?WycgBDf=rbxs1E
zFg7I#h8M;*CUNpql9CCMF&XC9$nH#r0U6o)WEhZ<eU}VnMi!N#^nn+=;uL5;nmJQo
zVA1S&3j7#Ev(i+>2H9JwP$8P#NL8l8FU0ijN)=@9bypTZR@wuCtUKG<Lm3R&`5q8!
zK`gVUGMaQ_^Lr`}z?<5Yp2`Ft{N&r}Kg-M#<CG{?)k}#aNzB;`?8mapy&#NYS?}Ip
zKbE!hR_=l9o8F3<^k5_VC_N#w^-;!q<3`gO%>sU)(d<kg=u-sio(7|iU=OB&g(&7u
zQ%WHFJq`RD%F@%p6)EiDbY%d9+3V@b2<LoQK^9D^vlhE7kD=70Nw~T!Vu?Z7lPF=r
zHJ78rKd`R=1jQ?L;%Pyw)`>NOSf>-~1@S_0r!x6%{zbuTKo$P6exo2>L4tp?f0Yxh
zk=li}>5lrE${KUUbbGbgYMTptKHHN43m}rwzDkO7GgibXv%D@WZPkfwf_PIWwhLm1
zPP`+CT{^K_5PNlEpCCTaiT#2&C<$jL%SVDaqN^Mg#3wp&To5O8;&VZKr4uIwaat$N
z2;!_xd?$z>bmB)&I4wWx%z2@5NhdA~;)+gO6~ym4@rNL;>BMzGkP^+S6cEgMXPxjC
zgs&j*7KEQ*0(F%jL4@jrQ4n2pB0><+IuRp?IGu<WM50b42_jV|x+CFqS$gSAZ=sT|
z6B&ZY)QSFr7^o9jg2>j196=1ziCjSx=tQ9)N;rWJY?k4I8L6v`62ust7%PbJIx#^I
zcj?4rLENhoQv@+pC#DI)q!Tj$Ibm+hI#VfBYIMRPh&r997sM=`unEGU6AuVtE)x90
z%sfFntP}GEu@DI-ze)3mU=|_6FVrj+M6*t`2x5s&JRyi>I`O0+mg~d{L99fA-_3bi
z5UY{kS9I2tbaG;Fu0w`j)mbl8UeJjb1+hUVHVWbuop@Ccn|0!KL2N~W-}Tuhh&Od&
zyC8Nz<`gRL2xgbAvRe>)k>K|}_X*+yo!BpkgF5k%Adcw7Q9*p76UPN{LMJ{if%OLt
z_zD?*1?i+vIjs|C1aVd;z7xa`NbtK#KMLY!oj5OuOGxlLOqT_51qptY>8c=pNB@f}
zO@9dH8mjO+PS*uNh6BN`I#EElks!fuJb4SkS10@g5vUVEf(X?KqaeB<!S6~%I0X}}
zGckgQ(}{RNBqG6YRV4``RVTU&q8AeUwpDLIr0Yb6ATp8Qx3KyPV&L!?VDL%bk|mgI
zRKaI{OAd1nRF+4-0Ys~zux7^a8n|$-x<(Y7*#6IrKdgO^nX;5UWG_n{q?87H2wL);
z=#XdbAb1*Zp2Uis?KO6&W;w;JSga1bFYdCOLDBmGxCCDZh2L_`n#M*42;Xs`!Bhoz
z&n@4h;8X9Ylk$%!d(AbQY%a?=u2^TShYQk{^C<W>IA*}Lv1&7vUMxUHsj$|#ESEWS
z*lOW5W=5-_!E9@^)`Rt1I}Iui!)1Mw!(MH*xu(KH|6cY~wld%8H$op-Ai$|`!+x~M
z0r%+bE|VpMGZv%B!bQ1vQMIYTfyI%WaLlm$yAiLEjV9}Vv@pq3Z<=XB3r=am+-Ug~
z`e?ZdNiVn^ZvbBJZX*m!nQ4Y+i*_gmA;@m6vZh-a%Inhm_v_!^WjTh`#5?P8fUO3T
z&0bTEGxJ$T@pBMwbqqP==`sYK8lAVc-qVtW%?s}i<`BJW$w4TmXDH&%a(Z%6xOIB+
zk<bI6kV`PlGjQsPc}+Rv!?|Fuaq=)KMaiIr5zMAV0p`~J9)kYgHj)4Cd_#e~(a~64
z^Pl|hH3{6;asFVRlKzuX;8R*-v(9zQ{EtQqrKY(i(a2xKfzKqf%~5A+#L52uN7E!z
zg{j`^?AV>#dt;brvRnURM21O?4j40b_Aff~7eVQS#c?w#!Rc@&Fyr>1ya%U8TSE|(
zmUNt*T`(mOlc9Ar^Q<#Xbv5Y?wiytXnS=i)VHt8;Tpscm@|4xLhvhQtfVStTDCogr
zS<XAB?KzBV$~|W#7i7degTgI)&T5opP_N~RGN{*q;Or39&tb7x6)$io_niM-ly)vN
z*UWYNr?~JLgYI;KKmU48{}-`-dvN_<!(toy;@`qzHxCO(hi$E=<p|C*?qZe<sKsN)
z(u|0!<JMMgvo<!u-!e@vw>s**>@LfG_I#nz%U7&?FvpG;D))E~z*mC(Y(SCHn*w)#
zk@6rtKZ1Q#q(u2(860h8v1>(2wBctoe_@2WFfWpAEK)L2t*RK#Qn$g+ApC6se|v1R
zpaj4Fo(?2RK<?;3q6FmI9Y~abe4_)25|CRukSGE9X8#WCn}XfmfkX*Zw`wG7FIK{3
zf8P>i?`UO^!%?sx+a-zbooyDBz{+k(;sbCSmw<d%lK8aJ#w8&4NivijDN(|^<MTtC
z<$XvOyBz2+90AwmR(SU;?Tidp!Up0nEZA)e_K#QMj^Z}CA9)|!;CH&Bwh|sW;CI^B
LGjX``oAUnvWfzh+

diff --git a/.doctrees/pypolymlp.doctree b/.doctrees/pypolymlp.doctree
index aac986caf20f27e786df1652dd40fe96995dcd6a..da264af54e232887bff831bf8480da1cfce7cb45 100644
GIT binary patch
delta 6783
zcmb_hdvH|M8Ry(Qck^IF-p{=WB;>K1%@UADc%`Tz=0z-{XeNcta>LzCvb*dfkQ7*;
zjhZyr!k1DRQ7MQmYDHK?LB#?s({WlF3bl?_v}!woFe=kJ&a{<&=iGZXyV(Spj{lsy
z_dDO?_dU*c&OLi#N7V4+Q88O%e!A@sM`He#u=2{?PPf?Ub9-gUEv}Wk7F)MRbUH+<
zv!}!6usPO=F4^gDR=fH{tEJoO>$Z4pPKQU_VDrkNtIy@^?(6Ax8AP|#i3+?<?LyyT
zuq90=A}mbIAzHXUvD~k1YqPjF+IrhdWv|!eSzt1;*Gi{*oypSSG0mD?Wv(>Ool|Wt
zYp)!U<Jw0`<*MP9Zwp$SiVcR7?tqJlM)G$cNv-4~xR9JqW~gX~ld|Exq+;@KASvZw
zOkP4hhMwdSk_5G>W$=2kR{Kx+U-Fkexj<%ug+x0tFtTlAGh!{0{~}M9qhwJol=Tf$
zd>x3Mw4u3d5T+KRiP}^Htem<?Aniyr-5bVs3oQ?oDf(lEV_3jgXi&HM7Bp{PLM;@E
z-xS?I@6-w+tRj$dFdJUe)si*LIh`Y3lgYpr*;m25lp@M<!B9X}!S_?{rY}|dP1**P
zMJ@sVhN7axd!_Y0n_KFU99|Cx7Dj|QsdHdWOS~pW)x8ydIPEp^6xw`Ho2SwqCvbXZ
zF|5(V1WAukQc3P^GGz)zlQRN+#UT4S>_3BT#yq$q?S68aMfPM`sWxBL_xhMVPCCi-
z=~R833Sd5v3X6~Hpf5c|w=>+>R-8;*n&=L7(ITg{kH{JABg5nASxC=mAEBi&0}-q4
zDsh73jAHT`3o{LcUWIuL92q8}IC3)MkPst)l<CY*5zt92f12YDw}N}^SaI0X;mC}9
zNX{yYPo-Q%_NmY+mcqKMY+P&Gvf5ITC|N1NLYzjG*R%9gGiEQLp-{Cf2%*vC)SKg@
zdocSNse{@AJ&s3nYEtW{a#rKbvc4IUkSy%VEh|q$GA~m51C(bBy~h=TzKx=fDz)q3
zSIcK`5AH_~%BC4mY*>R0WUaHuVsnhxC3MGFY@fyG9@lE8i}oBEUwep;)6vH|FytA9
zI_4rgUZfH34D)Wf>hpN-0ypxS2^nJU4S}UV4*tGc@Bn!dp_(<ts_YPK(HEo+QP;xV
zhr{}c<S_q_!YBGXa%>_`U!2&}Q`FNE#Z#@dvw9L&i_z5~cwfw)2uDO3-nvB^-ku2D
zrHR3Pcw1>uu+<cqgdw%kc;p@q%LS*7&jmzH|B}SPs6j8pMM3V22Ku1=sncm9nb2x7
zCQG=e%G7k=<h2=vl!x^sPL77tl{0zE;KT@1&lCs9JXC3ho2Bt&PN+=9B&7m3N`SOb
z8I3_@X$+O)#0XmjrH4r;lQXJvRw~Ea5GURYwxN!)s+9jKZHTYRYXmIEQ{i|S2m?w`
z23-|o2Mx+h8WfYNc_2!uPG#c>*_Z4C@Ns!D6=pqv^P}D`j^V~v(Mq1D%96@Z*(_Dr
zA-GVL1{%XT_`OjF?;CXNdDBqJo{RSvmNm@gtU<f>U5K1F0y&m#;jB+Lkhjpnd~z`~
zXmeHh(J^_Y6-t$b<T?x5JeB2Ys2nFo$mvaHAvzj%mK$JSZ?ty4Don5}W|pL=ou5-j
zqhM)SQGxwKglzu^2ijQF4S*w4f{<C|7Yc%E;V0&JLML_zh9FV1h{qzZ$DF7W7Dhu$
zR~d}fCS)q71^a?%Opel)m*6^Pngg-lSww`!Xtv8X!rEo>*vs{0R?-Nqcbd~&T=iI(
zYGC)Bdj-2<r2Ve=35<AEBdLKO-{m1fKQlrfbWttdvPgJ{g0IqSRJHfROLZ$$w)B1q
zHtZ;)H2UyH_av-eo-6F5dh&Qr*QmSF-e@R1r-wIkHK`Ge{n=>PAsT0VLu22F4)jB3
zeWMDB^uxt^D~=eGAnHSb_4l+B;gaIkm4<5JugtBIEvj3W&=a;E;wr^@uW0jxY(^+W
zk2jY98q07*y*e&7%Eat7@O7hC_)jp-Ig!cShA=5N)N1r8_VYAwN|raX1bo)y(DEgv
zuD2gGKPTkJ&?-%)3+`bRX-*7V<pV8ego+pjtODc}Ci=ow?O-_HE1SE7+L&NA>#4#j
z?Xb#(GcRwc<_y>_gtiEVZoi%~pz`zvE|(L-TZp|TaP!{gEaHLYu8RBy>Q|)mkD`w`
zF@fD(ZxCU-0(v|2_7u?<T4#ZtYGD^Mta(pGwjBx``F#EXhe>#P{QOzR0#%uAy9$TN
z>KitL(OJM{abplpjh7vD)=w&1?<(f9G$3z}m;KCDH>qsrdS;g;f_s9F|9brmB7CJd
z{uNyGbgC~IUyTFKO0W@J?nZdkn{Z36<?y<Dc~VH3D*AQfRf69)k1C>Z{*$i`Pk&~=
zx$Gk~%$%DUjuks?-BM+^PUZ_|$KrdT_qSSJi%O;9neT(<Qh0Mi6@1bxLe9o=vJ8zV
z`@|L1(9(c^<8C6f#?q2aZH?uPBX~Z9<^46`ePcE3?9U|@R24i5^0v_)J9*pailuEM
zmbHysSks@IKK?BDDVAd^Jofz>6;8$&9QLiXnMI=o41F!30amb2%xr*7eTKx4$hE?S
zO^e7*8f@*SY79^Tp0P<QnD$pCG;r$DShk>Xq0;SQQx5IA<Omhie69)}g5z6etFv@Z
zKRa%=%P-<AYE5t8B1_c><Jr3=aKV2mPk1*L_nPv_mgo(PiHd|gF)CbTc_LTg#uN28
zn)aKucadN!H$3?=5vIh^RMN+aeLd=%Zb}?atP)AMzHjxUbDMttpgNZ^UXEoT6HYyq
zl{og@il(aeS810Afq;E~KD^mm00;Na66P*|3q#p(xH$$(QH0C`DH>jU*YMc1jDJlj
zUs|1|%bbp0$-Pc;SS96t!Yz4RlGTgX65?8m*W!`9qQ}-R@vqg}7Z^ia3tt>C`<pr7
z#cFiWyM_GtvuXvNDe4^}0+HO7Zi8rZSlyDvLoZYCnnkqqIDHPU=<H;mL|c!`?d+92
z%AD2eb6c!^bk;4o&;k6sMnP?-(~VwP@#@8EaU^*?mEuagv5}B0fjN-nmnCZ#(||0&
zAfOU7sP$SfC|(iGxFol?FCsP+l*8B4ffqO^;qf7tRqDojAe)1!^t$o0jDk>uSSdDI
zyj~mPK}mOyrCYT6osP9WtJl_RL;XFLKCuJ+q;PvBhYejAGmg3FaXM^Xr(3&0mK>tR
z<B>cpHX+DEE`e?@kau8uZ!eM|E4qc%du2<o!j;yAAKy)3;f{!Q=`Erip}%WPe@HJ{
z{%s{C!k&LZdrgz)?*B+#m{Hyz)abznhN+7u#E^TdgpVyTOba#z|BA>pCdoQ_-8K#H
zU`j)(#YitBjp|}IdYwkqS0h{OWA`?pG7*a)tU*}htnf>nCcfg;Tb-v4w30_?D@eGH
z!yJfXU4QA*e<Zs>cd!oc5xzKJ-1S1Vb`@vY4RCO#u$z?~GQE4yLSN9?^dQSXu%X}?
z^as!UPB<0EJ}B_4pB-@wYic9d<Q2n#XMZu32<H{u=i!}St|aFXMh?^;swS5eC`m|q
z<&dayRh$nNen?@)cVc&1D|YmS<QTP5kgK^LVIbvaFAHBYkVV6>u0Ahb7mq}q7@MpN
zY5<;FB9LitI#32WM_gi)jq6N~hY!R&0Uz{SGy0MquT531tWYkc+SqQg5Z-uhAzXbS
zflASx3m=(>CG}009M3CL-MOAW{Jlx%7QEP|&Si|3W47wy^7HkfX9vY(q>+{*t0y&b
z`N#q~hp|iu`mL6YeDq79n|VRH!5^q48`1j*wd;9!x}o^k9F;@YJ>IjSW94)X6^}^_
zz~{%h$vz&$#3motwO0u>K6t2)PRxa$$#{VqmoO%}C$Q#t0TIqAqBSoSVnwN0DsI}q
z4V+W)vB-tqliSaM?v-{fPLupG7oUAw;^Q4pJTZrAqmBoy?}5!HzN-y-I{@#TaFY81
z_nb5nAxjh3{OS%tsMiD%Po+j@&!5c?15tDFx6*`gO%1}4Gg+|WOaXZqoH#xLkDe(a
zdyqO0DOb<TArFCgHj6w4^Uu!mXKAp~^6i=Uuur4I6?(Ps4?5J~8ne%%LneM1*wg5+
z2v2hM1$3yU6IFEBP6t07lBfbL9b)Jp;NTn9I4nJqx6dVc=pPPtYVZ+eZxC(yr%V}S
zh6b6DL1ti(DIa8t2bt1Arf|?FPoqsVUoK%-@xg#@rDz$@YxEZbdI&Eb6rl9;PytGh
vp$brX_F+I1u?68ziqyU*(Ds|Xgy22nnM~MfPL3+F{~5${EqDRsI#>Tc<Jgb7

delta 5135
zcmb7Idr*|u70<mau;21pSsuH%Z{EvuAz+L;#xZI@mJQL4lLsowl68SySV1L3L8oa$
z2Q>8%r>(6Cnl@8OeX!W5F+S2pL90V1?M$0GCe$R2lbS?3X>BuOdhY$cZ<k%rw*TC3
zzkAO4o!>e4o^$WF{d=QM3`9luM!$UM{L$#ixRSj~eSUMR&+jrfx;h#*v}`o{yygzK
z%iQYfaQhm4Exu>F3eA33lgn@J@R?ywd=62;>i7&|hOT(q+~PrZZ2e%KyR^Uf|3rEw
zNe62ZipV6~O3i^lLIL>@K1@g@necFYCfrtQ!Kh9LZ&GYjsXGShleAElm`(1&WRDGY
zBrYT$!8?gLL=8hJ`6>M|O+J5XL&u=|EB7t;?M}DR&A})&!y>f?Q3?@vD5VfCBrOPh
zsa6v*e|PfJ<WXh~kNA~Bs@v?gxUHV~uqW9{=M!jXGm`o6r{twLnl*Nk3dIL)g>g@~
z+B-M+U9B!JI>X2@@UXcT2DcAx#e7&j&vNXEE~TKAup8lH%_;b$#s(Kt>_Ub#+XFpm
zIj~lU4$eG}Gr6;$BM&^_HZ7OcHnZ1EcU0#(Pxo%E9`>ZJB0uLLWu)Z^vn8;hAecO}
zkAbNrFnMw_4B4{agEY0eGu%rf3N&;2<NQ;?Y;dPwoN4ugk<(h7&Zr+`+0H_yT9zSb
zOV1|n2SYbVye42Gy@Vj~cj*lR7qmXZ*UYh)!05m9g1>Pvl)8VRy#d;E`NBV$meuoj
z0<$u6VO*yp3i!fO1nP|9S+|&st(s}M33U+HnPDO~*lGzT$?vCAQz=hgXNFT!89V!L
zw1DyzFMt&NJWT-=72M`px2YC0ew#qMH9zqV8s>}Z8|_&DKi1Et3n|!b`lvil6eLw=
zDJ8!1fEe<V)d<rsVC^*eS{pWa2R&8Dy*Mk4Pj75n<7?~K;PbNld8Wj|c3}bRG!!vT
z7ELL<nxUk56nfKg<UL`LqKgP5u+msds8@`{3%@bBLoYSvC+QBxwGbZ3Q3#n5f)_qA
z8#Ue;;+<tF2#<FUR9p1)M>EDdICH%FS-jaiUe)@h@_PiFi2-|Ik<~CGk7;>7$@6|{
zMjpp!=5hXi$-7A7XPG4|X)NzI4NBS^mUlU85qSq!)<5XyJnihUHG4UGkYpW<wUy9s
zf>~GPN?Au~ZH|R0p`YOFXJNi%-AG@`+yK!-sm-p+m(X-kQ}>2E8)>&P4@fz;vq^TP
zVRrItq+M_RVN%WP;AXCpF5@<GJ1LNmu4C6&p`K)A#cEOPq!XYhc%5#D;)(dYy@0eM
zN)g+Asv=1Rg-1?n$p%<jn9VdX8-gsGfNNW_;Zk88d5PI2<Rf&cWH$h-iawzGqIk*f
zgC~mTuotw>E0Z;%f+fCbO3}Jw_-Q3}&~J-Nps!dB3vE_ag=F_;SWe{G(GVK%y%$O>
z<UO9tO3Cg@n4LTuX}7)9PCnzgTw9`~pM>Rdj)XJ{bxsX91hvs~9+`VC;J`YB)Tm`j
z1K_d)p>VFuF3gpKhVrrjJQ3O4Jb5ngO<BB}niW7sY?jzYS5rf03m#qKDd{mPFi&C+
zU4Ugc5Lmgmj?hvC&ul52f7Bg%aV}ZUUNFrmUKu@<7!%xC@>5#N{lM9!vFX!2__>E`
zOTS0xYSF`Lusbr~)t&{!gRJ@H5H?BJt0BGWaY-?CHRFjbTjKgauqP*l_2eB2_=!G)
zd>6qCa!;1ekX{9zA$gi<O?jsRzO)qmx30Vixvz$?>Y5OB=aN*YUS7*4*v6H44+P#{
zUQftz49!8#2E%$@3hOwWaLlI1#rTiI*N%Mlf&gk+V-#b>_)M_2wu63jzl8Q6sZlUG
zGu0!Zb?jzY#!ciE<Z=;9>85j-5IDD@D3O)Y3lg2X3i$owe;`S)w#|g&#kvxj6wT<U
zz8}(v?b$}MVaO*gRS|;NRX>o#+0mfuEl2Tt?MukQNYRyE6GaWSXJmuB(o(Vz0}U%{
zwPY0>X(=$2u=(kmrXRz(s|eg_IYUSjXW0aQ^jh&Z<CE$uC!4s_KTCX?qG4=Q&&5^b
zMJ5u0BFJugSOifwMTc#uZrFwQJ%*`=i)}?@e}rLKd)2)RhugDJ#G*eHVN~Z|b}yqb
zzmXzSmS>qA25H@Rn~<wK$g5D%*(Cl}UybB?sk2@brA3N5*WrcqF)(#J7C+@a#UZD|
zOm2DzVOSa;+`J4gR_)vD!labOtMKd1MtW7GC{N;MQEz!ykoOMTSH+|f61to?)^}Br
zT*MGt^<O2NtiWW~9zrW(SVz%R#K>6>U91jv&$ERU@nWWQkDK8VbTF;57sbq6+0GbN
z*$Q_50DXp4J>`;h19w#g{QLQN60@`rGk&4$=81H|&gYzPa%<duwF=?dbA<_0(v88g
z!{4zjlXSAAs%}WhKmlG+85l0SAkSvOWS0hXJuP%VG-UnoWxg6;NQMKT?R`)dv$OQ|
z2=V1!GZQ1MNw&$7a?R=tOH01D28MRkCkFQJYDuJLV&G_tO@EKV`wCMeQd_t0J$i*N
zAh`l7U#Vg*7EMW<V=<9e8AC`3+<fH#p&xTa_81vzmEP1J2iIN9E;#qExu@*f{--2a
zTBIFcm2@x<Y2!m*3+RfoSsG&Vy8{MVSp=qYdWe0k3^(WYEhZ@J!cW%MW(o4voM7KN
z@Qc?<i2=V{y0L}LdV@DdM~#eRg-;G%r{%GHJ+BWJk$I?NSJle$a;SMD7q3-695UfJ
z_(lW!eZZa?RItX18=m*``M(+?PwyTnV8^3&TBmc=5zM$X;5?K`NHd3Q1~|NuHjD1*
zk#f?_-G4`R-wf?X%%ZNkS@OhJ#I(E{&K=P)5wZ#Dhq197y+-!#9(iyECQph?YDN}P
za+tY{TO+$1j%DqY;)8ARZ%0k!+%$!!kF6lXEC8l9am*#Yqzy+f<csNmyCaUNy^0&o
ztXmB=f$C|x>PTGJ_U2Rfb6E?Mfm(Rxc-;Mz@}YFp25)UuF{J}`h(9V2Yaro-icmqx
zZ$|<=baD~?Ezoc#AHU~I;~dY*ITGO7$qGp=O;E}$Z%Sj)!J!iwQ?@Wd;uek%L0Dtq
z!!22G<*j980eY~jnq~00P<P5e=PHBwcQW~`kX-Tyiv%+}=^a5yWkC0~k<j&`sb|!J
z+k-*3%FyfK@M#@c596onWi7VA+h@>9TR&4+S#bL8Z20Poikb783}RP8<=GXXD69Zy
zeWWH3b<R%cF=e3godHTeRR-Sutwy0MuaN&*iJF7I#Y)H8$bnm9l_U%D#*J94%f_u(
z*tf>Cuw&eevj@g26qy3Hdi!`Pses$#Wj)6jNrPt;AD+W(xXf<U7ujIK&FImy;Tvp@
zo;z%?V3+b3*^tfzDQq~%%wA{1em1;<LubF>ZNR_By4qYD*?&DA=H^B2rH^~)<LG^!
z9tPdVVf#2_ABXGXP<@^5WcEjq!JWgo;e!)vWb8Px3HFN<8^CL}NQ_;cL}IMHi^Nz}
xb7G!K&Mu+J=j-tLI$VMImv$07f^Lna!%G>73aiI2;7Mr$&E*o(28%CO{Rci!K)3(^

diff --git a/_sources/pypolymlp.md b/_sources/pypolymlp.md
index 4a1bd73d..00403198 100644
--- a/_sources/pypolymlp.md
+++ b/_sources/pypolymlp.md
@@ -15,13 +15,15 @@ The training process involves using a dataset consisting of supercell
 displacements, forces, and energies. The trained MLPs are then employed to
 compute forces for supercells with specific displacements.
 
-For more details on the methodology, refer to <u>A. Togo and A. Seko, J. Chem. Phys.
-**160**, 211001 (2024)</u> [[doi](https://doi.org/10.1063/5.0211296)].
+For further details on combining phono3py calculations with pypolymlp, refer to
+<u>A. Togo and A. Seko, J. Chem. Phys. **160**, 211001 (2024)</u>
+[[doi](https://doi.org/10.1063/5.0211296)]
+[[arxiv](https://arxiv.org/abs/2401.17531)].
 
 An example of its usage can be found in the `example/NaCl-pypolymlp` directory
 in the distribution from GitHub or PyPI.
 
-## Requirement
+## Requirements
 
 - [pypolymlp](https://github.com/sekocha/pypolymlp)
 - [symfc](https://github.com/symfc/symfc)
@@ -228,7 +230,7 @@ displacement distance of 0.001 Angstrom. The forces for these supercells are
 then evaluated using pypolymlp. Both the generated displacements and the
 corresponding forces are stored in the `phono3py_mlp_eval_dataset` file.
 
-### Steps 4-6: Force constants calculation (random displacements in step 5)
+### Steps 4-7: Force constants calculation (random displacements in step 5)
 
 After developing MLPs, random displacements are generated by specifying
 {ref}`--rd <random_displacements_option>` option. To compute force constants
@@ -329,6 +331,14 @@ an additional 200 supercells. In total, 400 supercells are created. The forces
 for these supercells are then evaluated. Finally, the force constants are
 calculated using symfc.
 
+## Convergence with respect to dataset size
+
+In general, increasing the amount of data improves the accuracy of representing
+force constants. Therefore, it is recommended to check the convergence of the
+target property with respect to the number of supercells in the training
+dataset. Lattice thermal conductivity may be a convenient property to monitor
+when assessing convergence.
+
 ## Parameters for developing MLPs
 
 A few parameters can be specified using the `--mlp-params` option for the
diff --git a/pypolymlp.html b/pypolymlp.html
index 777fc8ec..f7151c11 100644
--- a/pypolymlp.html
+++ b/pypolymlp.html
@@ -324,13 +324,14 @@ <h2> Contents </h2>
             </div>
             <nav aria-label="Page">
                 <ul class="visible nav section-nav flex-column">
-<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#requirement">Requirement</a></li>
+<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#requirements">Requirements</a></li>
 <li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#workflow">Workflow</a><ul class="nav section-nav flex-column">
 <li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#steps-1-3-dataset-preparation">Steps 1-3: Dataset preparation</a></li>
 <li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#steps-4-7-force-constants-calculation-systematic-displacements-in-step-5">Steps 4-7: Force constants calculation (systematic displacements in step 5)</a></li>
-<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#steps-4-6-force-constants-calculation-random-displacements-in-step-5">Steps 4-6: Force constants calculation (random displacements in step 5)</a></li>
+<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#steps-4-7-force-constants-calculation-random-displacements-in-step-5">Steps 4-7: Force constants calculation (random displacements in step 5)</a></li>
 </ul>
 </li>
+<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#convergence-with-respect-to-dataset-size">Convergence with respect to dataset size</a></li>
 <li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#parameters-for-developing-mlps">Parameters for developing MLPs</a><ul class="nav section-nav flex-column">
 <li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#ntrain-and-ntest"><code class="docutils literal notranslate"><span class="pre">ntrain</span></code> and <code class="docutils literal notranslate"><span class="pre">ntest</span></code></a></li>
 </ul>
@@ -358,12 +359,14 @@ <h2> Contents </h2>
 <p>The training process involves using a dataset consisting of supercell
 displacements, forces, and energies. The trained MLPs are then employed to
 compute forces for supercells with specific displacements.</p>
-<p>For more details on the methodology, refer to <u>A. Togo and A. Seko, J. Chem. Phys.
-<strong>160</strong>, 211001 (2024)</u> [<a class="reference external" href="https://doi.org/10.1063/5.0211296">doi</a>].</p>
+<p>For further details on combining phono3py calculations with pypolymlp, refer to
+<u>A. Togo and A. Seko, J. Chem. Phys. <strong>160</strong>, 211001 (2024)</u>
+[<a class="reference external" href="https://doi.org/10.1063/5.0211296">doi</a>]
+[<a class="reference external" href="https://arxiv.org/abs/2401.17531">arxiv</a>].</p>
 <p>An example of its usage can be found in the <code class="docutils literal notranslate"><span class="pre">example/NaCl-pypolymlp</span></code> directory
 in the distribution from GitHub or PyPI.</p>
-<section id="requirement">
-<h2>Requirement<a class="headerlink" href="#requirement" title="Link to this heading">#</a></h2>
+<section id="requirements">
+<h2>Requirements<a class="headerlink" href="#requirements" title="Link to this heading">#</a></h2>
 <ul class="simple">
 <li><p><a class="reference external" href="https://github.com/sekocha/pypolymlp">pypolymlp</a></p></li>
 <li><p><a class="reference external" href="https://github.com/symfc/symfc">symfc</a></p></li>
@@ -558,8 +561,8 @@ <h3>Steps 4-7: Force constants calculation (systematic displacements in step 5)<
 then evaluated using pypolymlp. Both the generated displacements and the
 corresponding forces are stored in the <code class="docutils literal notranslate"><span class="pre">phono3py_mlp_eval_dataset</span></code> file.</p>
 </section>
-<section id="steps-4-6-force-constants-calculation-random-displacements-in-step-5">
-<h3>Steps 4-6: Force constants calculation (random displacements in step 5)<a class="headerlink" href="#steps-4-6-force-constants-calculation-random-displacements-in-step-5" title="Link to this heading">#</a></h3>
+<section id="steps-4-7-force-constants-calculation-random-displacements-in-step-5">
+<h3>Steps 4-7: Force constants calculation (random displacements in step 5)<a class="headerlink" href="#steps-4-7-force-constants-calculation-random-displacements-in-step-5" title="Link to this heading">#</a></h3>
 <p>After developing MLPs, random displacements are generated by specifying
 <a class="reference internal" href="command-options.html#random-displacements-option"><span class="std std-ref">–rd</span></a> option. To compute force constants
 with random displacements, an external force constants calculator is necessary.
@@ -656,6 +659,14 @@ <h3>Steps 4-6: Force constants calculation (random displacements in step 5)<a cl
 calculated using symfc.</p>
 </section>
 </section>
+<section id="convergence-with-respect-to-dataset-size">
+<h2>Convergence with respect to dataset size<a class="headerlink" href="#convergence-with-respect-to-dataset-size" title="Link to this heading">#</a></h2>
+<p>In general, increasing the amount of data improves the accuracy of representing
+force constants. Therefore, it is recommended to check the convergence of the
+target property with respect to the number of supercells in the training
+dataset. Lattice thermal conductivity may be a convenient property to monitor
+when assessing convergence.</p>
+</section>
 <section id="parameters-for-developing-mlps">
 <h2>Parameters for developing MLPs<a class="headerlink" href="#parameters-for-developing-mlps" title="Link to this heading">#</a></h2>
 <p>A few parameters can be specified using the <code class="docutils literal notranslate"><span class="pre">--mlp-params</span></code> option for the
@@ -735,13 +746,14 @@ <h3><code class="docutils literal notranslate"><span class="pre">ntrain</span></
   </div>
   <nav class="bd-toc-nav page-toc">
     <ul class="visible nav section-nav flex-column">
-<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#requirement">Requirement</a></li>
+<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#requirements">Requirements</a></li>
 <li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#workflow">Workflow</a><ul class="nav section-nav flex-column">
 <li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#steps-1-3-dataset-preparation">Steps 1-3: Dataset preparation</a></li>
 <li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#steps-4-7-force-constants-calculation-systematic-displacements-in-step-5">Steps 4-7: Force constants calculation (systematic displacements in step 5)</a></li>
-<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#steps-4-6-force-constants-calculation-random-displacements-in-step-5">Steps 4-6: Force constants calculation (random displacements in step 5)</a></li>
+<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#steps-4-7-force-constants-calculation-random-displacements-in-step-5">Steps 4-7: Force constants calculation (random displacements in step 5)</a></li>
 </ul>
 </li>
+<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#convergence-with-respect-to-dataset-size">Convergence with respect to dataset size</a></li>
 <li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#parameters-for-developing-mlps">Parameters for developing MLPs</a><ul class="nav section-nav flex-column">
 <li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#ntrain-and-ntest"><code class="docutils literal notranslate"><span class="pre">ntrain</span></code> and <code class="docutils literal notranslate"><span class="pre">ntest</span></code></a></li>
 </ul>
diff --git a/searchindex.js b/searchindex.js
index ccfa471e..39f3243a 100644
--- a/searchindex.js
+++ b/searchindex.js
@@ -1 +1 @@
-Search.setIndex({"alltitles": {"--alm": [[4, "alm"]], "--amplitude (DISPLACEMENT_DISTANCE)": [[4, "amplitude-displacement-distance"]], "--ave-pp (USE_AVE_PP = .TRUE.)": [[4, "ave-pp-use-ave-pp-true"]], "--average": [[1, "average"]], "--bi (BAND_INDICES)": [[4, "bi-band-indices"]], "--boundary-mfp, --bmfp (BOUNDARY_MFP)": [[4, "boundary-mfp-bmfp-boundary-mfp"]], "--br (BTERTA = .TRUE.)": [[4, "br-bterta-true"]], "--cf2 (command option only)": [[4, "cf2-command-option-only"]], "--cf3 (command option only)": [[4, "cf3-command-option-only"]], "--cf3-file (command option only)": [[4, "cf3-file-command-option-only"]], "--cfc or --compact-fc (COMPACT_FC = .TRUE.)": [[4, "cfc-or-compact-fc-compact-fc-true"]], "--cfs or --create-force-sets (command option only)": [[4, "cfs-or-create-force-sets-command-option-only"]], "--cfz (command option only)": [[4, "cfz-command-option-only"]], "--cmap": [[1, "cmap"]], "--const-ave-pp (CONST_AVE_PP = .TRUE.)": [[4, "const-ave-pp-const-ave-pp-true"]], "--crystal (CALCULATOR = CRYSTAL)": [[4, "crystal-calculator-crystal"]], "--cutoff, --fmax": [[1, "cutoff-fmax"]], "--cutoff-fc3 or --cutoff-fc3-distance (CUTOFF_FC3_DISTANCE)": [[4, "cutoff-fc3-or-cutoff-fc3-distance-cutoff-fc3-distance"]], "--cutoff-pair or --cutoff-pair-distance (CUTOFF_PAIR_DISTANCE)": [[4, "cutoff-pair-or-cutoff-pair-distance-cutoff-pair-distance"]], "--cv": [[1, "cv"]], "--dim (DIM)": [[4, "dim-dim"]], "--dim-fc2 (DIM_FC2)": [[4, "dim-fc2-dim-fc2"]], "--dos": [[1, "dos"]], "--dr, --density-ratio": [[1, "dr-density-ratio"]], "--fc-calc, --fc-calculator (FC_CALCULATOR)": [[4, "fc-calc-fc-calculator-fc-calculator"]], "--fc-calc-opt, --fc-calculator-options (FC_CALCULATOR_OPTIONS)": [[4, "fc-calc-opt-fc-calculator-options-fc-calculator-options"]], "--fc-symmetry (FC_SYMMETRY = .TRUE.)": [[4, "fc-symmetry-fc-symmetry-true"]], "--fc2 (READ_FC2 = .TRUE.)": [[4, "fc2-read-fc2-true"]], "--fc3 (READ_FC3 = .TRUE.)": [[4, "fc3-read-fc3-true"]], "--fs2f2 or --force-sets-to-forces-fc2 (command option only)": [[4, "fs2f2-or-force-sets-to-forces-fc2-command-option-only"]], "--full-pp (FULL_PP = .TRUE.)": [[4, "full-pp-full-pp-true"]], "--ga (GRID_ADDRESSES)": [[4, "ga-grid-addresses"]], "--gamma": [[1, "gamma"]], "--gp (GRID_POINTS)": [[4, "gp-grid-points"]], "--gruneisen (GRUNEISEN = .TRUE.)": [[4, "gruneisen-gruneisen-true"]], "--gv": [[1, "gv"]], "--gv-norm": [[1, "gv-norm"]], "--hdf5-compression (command option only)": [[4, "hdf5-compression-command-option-only"]], "--io (command option only)": [[4, "io-command-option-only"]], "--ise (IMAG_SELF_ENERGY = .TRUE.)": [[4, "ise-imag-self-energy-true"]], "--isotope (ISOTOPE =.TRUE.)": [[4, "isotope-isotope-true"]], "--jdos (JOINT_DOS = .TRUE.)": [[4, "jdos-joint-dos-true"]], "--lbte (LBTE = .TRUE.)": [[4, "lbte-lbte-true"]], "--magmom (MAGMOM)": [[4, "magmom-magmom"]], "--mass (MASS)": [[4, "mass-mass"]], "--mass-variances or --mv (MASS_VARIANCES)": [[4, "mass-variances-or-mv-mass-variances"]], "--mesh (MESH or MESH_NUMBERS)": [[4, "mesh-mesh-or-mesh-numbers"]], "--mfp": [[1, "mfp"]], "--nac (NAC = .TRUE.)": [[4, "nac-nac-true"]], "--nbins": [[1, "nbins"]], "--nsp": [[1, "nsp"]], "--nu (N_U = .TRUE.)": [[4, "nu-n-u-true"]], "--num-freq-points, --freq-pitch (NUM_FREQUENCY_POINTS)": [[4, "num-freq-points-freq-pitch-num-frequency-points"]], "--pa, --primitive-axes (PRIMITIVE_AXES)": [[4, "pa-primitive-axes-primitive-axes"]], "--pqj": [[1, "pqj"]], "--q-direction (Q_DIRECTION)": [[4, "q-direction-q-direction"]], "--qe (CALCULATOR = QE)": [[4, "qe-calculator-qe"]], "--rd (RANDOM_DISPLACEMENTS), --rd-fc2 (RANDOM_DISPLACEMENTS_FC2) and --random-seed (RANDOM_SEED)": [[4, "rd-random-displacements-rd-fc2-random-displacements-fc2-and-random-seed-random-seed"]], "--read-gamma (READ_GAMMA = .TRUE.)": [[4, "read-gamma-read-gamma-true"]], "--read-phonon (READ_PHONON = .TRUE.)": [[4, "read-phonon-read-phonon-true"]], "--rse (REAL_SELF_ENERGY = .TRUE.)": [[4, "rse-real-self-energy-true"]], "--scattering-event-class (SCATTERING_EVENT_CLASS)": [[4, "scattering-event-class-scattering-event-class"]], "--sigma (SIGMA)": [[4, "sigma-sigma"]], "--sigma-cutoff (SIGMA_CUTOFF_WIDTH)": [[4, "sigma-cutoff-sigma-cutoff-width"]], "--sp or --save-params": [[4, "sp-or-save-params"]], "--spf (SPECTRAL_FUNCTION = .TRUE.)": [[4, "spf-spectral-function-true"]], "--stp (command option only)": [[4, "stp-command-option-only"]], "--symfc and --alm": [[4, "symfc-and-alm"]], "--tau": [[1, "tau"]], "--temperature": [[1, "temperature"], [1, "id2"]], "--thm (TETRAHEDRON = .TRUE.)": [[4, "thm-tetrahedron-true"]], "--tmax, --tmin, --tstep (TMAX, TMIN, TSTEP)": [[4, "tmax-tmin-tstep-tmax-tmin-tstep"]], "--trace": [[1, "trace"]], "--ts (TEMPERATURES): Temperatures": [[4, "ts-temperatures-temperatures"]], "--turbomole (CALCULATOR = TURBOMOLE)": [[4, "turbomole-calculator-turbomole"]], "--wgp (command option only)": [[4, "wgp-command-option-only"]], "--wigner": [[4, "wigner"]], "--write-gamma (WRITE_GAMMA = .TRUE.)": [[4, "write-gamma-write-gamma-true"]], "--write-gamma-detail (WRITE_GAMMA_DETAIL = .TRUE.)": [[4, "write-gamma-detail-write-gamma-detail-true"]], "--write-phonon (WRITE_PHONON = .TRUE.)": [[4, "write-phonon-write-phonon-true"]], "--write-pp (WRITE_PP = .TRUE.) and --read-pp (READ_PP = .TRUE.)": [[4, "write-pp-write-pp-true-and-read-pp-read-pp-true"]], "--xmax and --ymax": [[1, "xmax-and-ymax"]], "--zmax": [[1, "zmax"]], "-c (CELL_FILENAME)": [[4, "c-cell-filename"]], "-d (CREATE_DISPLACEMENTS = .TRUE.)": [[4, "d-create-displacements-true"]], "-i (command option only)": [[4, "i-command-option-only"]], "-o (command option only)": [[4, "o-command-option-only"]], "3x3 integer matrix (experimental)": [[15, "x3-integer-matrix-experimental"]], "A convenient script": [[26, "a-convenient-script"]], "A practical way to check lattice thermal conductivity result": [[21, "a-practical-way-to-check-lattice-thermal-conductivity-result"]], "A script extract supercell IDs from phono3py_disp.yaml": [[6, "a-script-extract-supercell-ids-from-phono3py-disp-yaml"]], "Acknowledgements": [[11, "acknowledgements"]], "AlN-LDA": [[6, "aln-lda"]], "Apr-16-2016: version 1.10.7": [[2, "apr-16-2016-version-1-10-7"]], "Apr-18-2019: Version 1.17.0": [[2, "apr-18-2019-version-1-17-0"]], "Apr-19-2024: Version 3.0.0": [[2, "apr-19-2024-version-3-0-0"]], "Apr-20-2024: Version 3.0.1": [[2, "apr-20-2024-version-3-0-1"]], "Apr-21-2024: Version 3.0.2": [[2, "apr-21-2024-version-3-0-2"]], "Apr-24-2016: version 1.10.9": [[2, "apr-24-2016-version-1-10-9"]], "Apr-3-2023: Version 2.6.0": [[2, "apr-3-2023-version-2-6-0"]], "Apr-9-2022: Version 2.3.0": [[2, "apr-9-2022-version-2-3-0"]], "Aug-12-2015: version 0.9.12": [[2, "aug-12-2015-version-0-9-12"]], "Aug-23-2024: Version 3.4": [[2, "aug-23-2024-version-3-4"]], "Aug-6-2024: Version 3.3.3": [[2, "aug-6-2024-version-3-3-3"]], "Aug-8-2024: Version 3.3.4": [[2, "aug-8-2024-version-3-3-4"]], "Auxiliary tools": [[1, null]], "Averaged phonon-phonon interaction strength": [[20, "averaged-phonon-phonon-interaction-strength"]], "Brillouin zone integration": [[4, "brillouin-zone-integration"]], "Brillouin zone summation": [[21, "brillouin-zone-summation"]], "Build with automatic search of library configurations by cmake": [[13, "build-with-automatic-search-of-library-configurations-by-cmake"]], "CRYSTAL & phono3py calculation": [[5, null]], "Calculation of force constants": [[19, "calculation-of-force-constants"]], "Calculator interface": [[4, "calculator-interface"]], "Calculator specific behaviors": [[14, "calculator-specific-behaviors"]], "Change Log": [[2, null]], "Changes in version 0.6.0": [[2, "changes-in-version-0-6-0"]], "Changes in version 0.7.1": [[2, "changes-in-version-0-7-1"]], "Changes in version 0.7.2": [[2, "changes-in-version-0-7-2"]], "Changes in version 0.7.6": [[2, "changes-in-version-0-7-6"]], "Changes in version 0.8.0": [[2, "changes-in-version-0-8-0"]], "Changes in version 0.8.10": [[2, "changes-in-version-0-8-10"]], "Changes in version 0.8.11": [[2, "changes-in-version-0-8-11"]], "Changes in version 0.8.2": [[2, "changes-in-version-0-8-2"]], "Changes in version 0.9.4": [[2, "changes-in-version-0-9-4"]], "Changes in version 0.9.5": [[2, "changes-in-version-0-9-5"]], "Changes in version 0.9.6": [[2, "changes-in-version-0-9-6"]], "Changes in version 0.9.7": [[2, "changes-in-version-0-9-7"]], "Citation of direct solution of LBTE (--lbte)": [[3, "citation-of-direct-solution-of-lbte-lbte"]], "Citation of phono3py": [[3, "citation-of-phono3py"]], "Citation of solution of the Wigner transport equation (--wigner)": [[3, "citation-of-solution-of-the-wigner-transport-equation-wigner"]], "Command options / Setting tags": [[4, null]], "Computational cost": [[24, "computational-cost"]], "Contributors": [[11, "contributors"]], "Create FORCES_FC3 and FORCES_FC2": [[19, "create-forces-fc3-and-forces-fc2"]], "Create phono3py_params.yaml": [[19, "create-phono3py-params-yaml"]], "Creating supercells with displacements": [[6, "creating-supercells-with-displacements"]], "Crystal structure": [[15, "crystal-structure"]], "Cutoff pair-distance for fc3 calculation": [[19, "cutoff-pair-distance-for-fc3-calculation"]], "Cutoff parameter of pseudo inversion": [[7, "cutoff-parameter-of-pseudo-inversion"]], "Cutoff-pair displacements": [[20, "cutoff-pair-displacements"]], "Dec-14-2016: version 1.11.7": [[2, "dec-14-2016-version-1-11-7"]], "Dec-22-2019: Version 1.18.2": [[2, "dec-22-2019-version-1-18-2"]], "Dec-25-2023: Version 2.9.0": [[2, "dec-25-2023-version-2-9-0"]], "Dec-26-2023: Version 2.9.1": [[2, "dec-26-2023-version-2-9-1"]], "Dec-29-2022: Version 2.5.0": [[2, "dec-29-2022-version-2-5-0"]], "Dec-31-2022: Version 2.5.1": [[2, "dec-31-2022-version-2-5-1"]], "Dec-4-2023: Version 2.8.0": [[2, "dec-4-2023-version-2-8-0"]], "Default displacement distance created": [[14, "default-displacement-distance-created"]], "Default unit cell file name": [[14, "default-unit-cell-file-name"]], "Details of kappa-*.hdf5 file": [[10, "details-of-kappa-hdf5-file"]], "Diagonalization solver interfaces": [[7, "diagonalization-solver-interfaces"]], "Direct solution of linearized phonon Boltzmann equation": [[7, null]], "Displacement creation": [[4, "displacement-creation"]], "Displacement dataset generation": [[15, "displacement-dataset-generation"]], "Displacement distance of atoms": [[21, "displacement-distance-of-atoms"]], "Distribution of collision matrix": [[7, "distribution-of-collision-matrix"]], "Distribution of phonon-phonon interaction strengths": [[7, "distribution-of-phonon-phonon-interaction-strengths"]], "Examples": [[8, null]], "External tools": [[9, null]], "FORCES_FC2": [[12, "forces-fc2"]], "FORCES_FC3": [[12, "forces-fc3"]], "Feb-1-2018: version 1.12.7": [[2, "feb-1-2018-version-1-12-7"]], "Feb-14-2022: Version 2.2.0": [[2, "feb-14-2022-version-2-2-0"]], "Feb-2-2024: Version 2.9.2": [[2, "feb-2-2024-version-2-9-2"]], "Feb-21-2021: Version 1.22.1": [[2, "feb-21-2021-version-1-22-1"]], "Feb-21-2021: Version 1.22.2": [[2, "feb-21-2021-version-1-22-2"]], "Feb-9-2017: version 1.11.9": [[2, "feb-9-2017-version-1-11-9"]], "File I/O": [[4, "file-i-o"]], "File format compatibility with phonopy": [[21, "file-format-compatibility-with-phonopy"]], "Force constants": [[4, "force-constants"]], "Force constants calculation": [[15, "force-constants-calculation"]], "Force constants calculation using pypolymlp (machine learning potential)": [[17, null]], "Force constants calculation with cutoff pair-distance": [[6, null]], "Force constants calculation with randan displacements of atoms": [[19, null]], "General options": [[1, "general-options"]], "Generation of random directional displacements": [[19, "generation-of-random-directional-displacements"]], "HDF5 files": [[12, "hdf5-files"]], "How to cite phono3py": [[3, null]], "How to compile": [[0, "how-to-compile"]], "How to do it": [[26, "how-to-do-it"]], "How to know grid point index number corresponding to grid address": [[10, "how-to-know-grid-point-index-number-corresponding-to-grid-address"]], "How to publish": [[0, "how-to-publish"]], "How to read the results stored in hdf5 files": [[10, null]], "How to use": [[7, "how-to-use"], [24, "how-to-use"]], "How to use HDF5 python library": [[10, "how-to-use-hdf5-python-library"]], "How to use phono3py-kaccum": [[1, "how-to-use-phono3py-kaccum"]], "How to write phono3py documentation": [[0, null]], "Imaginary and real parts of self energy": [[4, "imaginary-and-real-parts-of-self-energy"]], "Importance of numerical quality of force constants": [[21, "importance-of-numerical-quality-of-force-constants"]], "Input / Output files": [[12, null]], "Input cell file name": [[4, "input-cell-file-name"]], "Installation": [[13, null]], "Installation from source code": [[13, "installation-from-source-code"]], "Installation instruction of latest development version of phono3py": [[13, "installation-instruction-of-latest-development-version-of-phono3py"]], "Installation of LAPACKE": [[13, "installation-of-lapacke"]], "Installation using conda": [[13, "installation-using-conda"]], "Interfaces to calculators": [[14, null]], "Intermediate text files": [[12, "intermediate-text-files"]], "Jan-29-2021: Version 1.22.0": [[2, "jan-29-2021-version-1-22-0"]], "Joint density of states (JDOS) and weighted-JDOS": [[4, "joint-density-of-states-jdos-and-weighted-jdos"]], "Jul-22-2021: Version 2.0.0": [[2, "jul-22-2021-version-2-0-0"]], "Jul-22-2024: Version 3.3.2": [[2, "jul-22-2024-version-3-3-2"]], "Jul-3-2023: Version 2.7.0": [[2, "jul-3-2023-version-2-7-0"]], "Jul-8-2024: Version 3.3.0": [[2, "jul-8-2024-version-3-3-0"]], "Jul-8-2024: Version 3.3.1": [[2, "jul-8-2024-version-3-3-1"]], "Jun-17-2015: version 0.9.10": [[2, "jun-17-2015-version-0-9-10"]], "Jun-18-2015: version 0.9.10.1": [[2, "jun-18-2015-version-0-9-10-1"]], "Jun-18-2017: version 1.11.13": [[2, "jun-18-2017-version-1-11-13"]], "Jun-19-2024: Version 3.1.2": [[2, "jun-19-2024-version-3-1-2"]], "Jun-29-2024: Version 3.2.0": [[2, "jun-29-2024-version-3-2-0"]], "Jun-7-2024: Version 3.0.4": [[2, "jun-7-2024-version-3-0-4"]], "Jun-7-2024: Version 3.1.0": [[2, "jun-7-2024-version-3-1-0"]], "Jun-7-2024: Version 3.1.1": [[2, "jun-7-2024-version-3-1-1"]], "June-20-2018: version 1.13.3": [[2, "june-20-2018-version-1-13-3"]], "Kinetic Collective Model": [[9, "kinetic-collective-model"]], "Lattice thermal conductivity calculation": [[15, "lattice-thermal-conductivity-calculation"]], "License": [[11, "license"]], "Mailing list": [[11, "mailing-list"]], "Making FORCES_FC3": [[6, "making-forces-fc3"]], "Mar-15-2016: version 1.10.5": [[2, "mar-15-2016-version-1-10-5"]], "Mar-16-2018: version 1.12.9": [[2, "mar-16-2018-version-1-12-9"]], "Mar-17-2021: Version 1.22.3": [[2, "mar-17-2021-version-1-22-3"]], "Mar-2-2020: Version 1.19.0": [[2, "mar-2-2020-version-1-19-0"]], "Mar-20-2024: Version 2.10.0": [[2, "mar-20-2024-version-2-10-0"]], "Mar-24-2019: Version 1.16.0": [[2, "mar-24-2019-version-1-16-0"]], "Mar-3-2020: Version 1.19.1": [[2, "mar-3-2020-version-1-19-1"]], "Mar-3-2020: Version 1.20.0": [[2, "mar-3-2020-version-1-20-0"]], "Mar-31-2017: version 1.11.11": [[2, "mar-31-2017-version-1-11-11"]], "May-17-2018: version 1.13.1": [[2, "may-17-2018-version-1-13-1"]], "May-28-2022: Version 2.3.2": [[2, "may-28-2022-version-2-3-2"]], "May-4-2024: Version 3.0.3": [[2, "may-4-2024-version-3-0-3"]], "May-7-2022: Version 2.3.1": [[2, "may-7-2022-version-2-3-1"]], "Memory usage": [[7, "memory-usage"]], "Methods to solve phonon Boltzmann equation and Wigner formulation": [[4, "methods-to-solve-phonon-boltzmann-equation-and-wigner-formulation"]], "Mode-Gruneisen parameter from 3rd order force constants": [[4, "mode-gruneisen-parameter-from-3rd-order-force-constants"]], "Multithreading and its controlling by C macro": [[13, "multithreading-and-its-controlling-by-c-macro"]], "Netlib LAPACKE provided by Ubuntu package manager (with single-thread BLAS)": [[13, "netlib-lapacke-provided-by-ubuntu-package-manager-with-single-thread-blas"]], "Non-analytical term correction": [[4, "non-analytical-term-correction"]], "Non-analytical term correction parameters": [[15, "non-analytical-term-correction-parameters"]], "Nov-17-2017: version 1.12.3": [[2, "nov-17-2017-version-1-12-3"]], "Nov-22-2017: version 1.12.5": [[2, "nov-22-2017-version-1-12-5"]], "Nov-22-2018: version 1.14.3": [[2, "nov-22-2018-version-1-14-3"]], "Nov-27-2016: version 1.11.5": [[2, "nov-27-2016-version-1-11-5"]], "Nov-3-2021: Version 2.1.0": [[2, "nov-3-2021-version-2-1-0"]], "Oct-10-2015: version 0.9.14": [[2, "oct-10-2015-version-0-9-14"]], "Oct-17-2019: Version 1.18.1": [[2, "oct-17-2019-version-1-18-1"]], "Oct-5-2022: Version 2.4.0": [[2, "oct-5-2022-version-2-4-0"]], "Oct-6-2022: Version 2.4.1": [[2, "oct-6-2022-version-2-4-1"]], "Oct-9-2019: Version 1.18.0": [[2, "oct-9-2019-version-1-18-0"]], "One value": [[15, "one-value"]], "OpenBLAS or MKL linked scipy and numpy": [[7, "openblas-or-mkl-linked-scipy-and-numpy"]], "OpenBLAS or MKL via LAPACKE": [[7, "openblas-or-mkl-via-lapacke"]], "OpenBLAS provided by conda": [[13, "openblas-provided-by-conda"]], "OpenMP library of gcc": [[13, "openmp-library-of-gcc"]], "Options": [[1, "options"]], "Options for scalar properties": [[1, "options-for-scalar-properties"]], "Options for symfc": [[4, "options-for-symfc"]], "Options for tensor properties": [[1, "options-for-tensor-properties"]], "Parameters for developing MLPs": [[17, "parameters-for-developing-mlps"]], "Phono3py API": [[15, null]], "Phono3py class": [[15, "phono3py-class"]], "Phono3py-Power-Tools": [[9, "phono3py-power-tools"]], "Phonon-phonon interaction calculation": [[15, "phonon-phonon-interaction-calculation"]], "Physical unit": [[14, "physical-unit"]], "Quantum ESPRESSO (pw) & phono3py calculation": [[18, null]], "Reciprocal space sampling mesh and grid points, and band indices": [[4, "reciprocal-space-sampling-mesh-and-grid-points-and-band-indices"]], "References": [[20, null]], "Regular grid for q-point sampling": [[15, "regular-grid-for-q-point-sampling"]], "Related command options": [[19, "related-command-options"]], "Requirement": [[17, "requirement"]], "Reviews": [[20, "reviews"]], "Running phonon-phonon interaction calculation": [[6, "running-phonon-phonon-interaction-calculation"]], "Sampling frequency for distribution functions": [[4, "sampling-frequency-for-distribution-functions"]], "Scattering": [[4, "scattering"]], "Self-energy, spectral function, joint-density of states": [[20, "self-energy-spectral-function-joint-density-of-states"]], "Sep-13-2024: Version 3.5": [[2, "sep-13-2024-version-3-5"]], "Sep-19-2024: Version 3.5.1": [[2, "sep-19-2024-version-3-5-1"]], "Sep-26-2015: version 0.9.13": [[2, "sep-26-2015-version-0-9-13"]], "Sep-30-2020: Version 1.21.0": [[2, "sep-30-2020-version-1-21-0"]], "Si-PBE": [[6, "si-pbe"]], "Simple text file": [[12, "simple-text-file"]], "Solution of the WTE, exact treatment of scattering": [[24, "solution-of-the-wte-exact-treatment-of-scattering"]], "Solution of the WTE, scattering in the RTA approximation": [[24, "solution-of-the-wte-scattering-in-the-rta-approximation"]], "Solution of the Wigner transport equation": [[24, null]], "Solver choice for diagonalization": [[7, "solver-choice-for-diagonalization"]], "Source files": [[0, "source-files"]], "Special phono3py_disp.yaml": [[6, "special-phono3py-disp-yaml"]], "Spectral function": [[4, "spectral-function"]], "Steps 1-3: Dataset preparation": [[17, "steps-1-3-dataset-preparation"]], "Steps 4-6: Force constants calculation (random displacements in step 5)": [[17, "steps-4-6-force-constants-calculation-random-displacements-in-step-5"]], "Steps 4-7: Force constants calculation (systematic displacements in step 5)": [[17, "steps-4-7-force-constants-calculation-systematic-displacements-in-step-5"]], "Supercell files": [[6, "supercell-files"]], "Supercell force calculation": [[15, "supercell-force-calculation"]], "Supercell, primitive cell, masses, magnetic moments": [[4, "supercell-primitive-cell-masses-magnetic-moments"]], "TURBOMOLE & phono3py calculation": [[22, null]], "Temperature": [[4, "temperature"]], "Tests": [[6, "tests"]], "Three integer values": [[15, "three-integer-values"]], "Tips": [[21, null]], "Trouble shooting": [[13, "trouble-shooting"]], "Usage": [[6, "usage"]], "Use of configuration file": [[4, "use-of-configuration-file"]], "Use of different supercell dimensions for 2nd and 3rd order FCs": [[15, "use-of-different-supercell-dimensions-for-2nd-and-3rd-order-fcs"]], "Utilities to create default input files": [[4, "utilities-to-create-default-input-files"]], "VASP & phono3py calculation": [[23, null]], "Welcome to phono3py": [[11, null]], "What is cutff pair-distance in phono3py?": [[6, "what-is-cutff-pair-distance-in-phono3py"]], "Work load distribution": [[7, "work-load-distribution"]], "Workflow": [[5, "workflow"], [17, "workflow"], [18, "workflow"], [22, "workflow"], [23, "workflow"], [25, null]], "Workload distribution": [[26, null]], "ave_pp": [[10, "ave-pp"]], "boundary_mfp": [[10, "boundary-mfp"]], "fc2.hdf5": [[12, "fc2-hdf5"]], "fc3.hdf5": [[12, "fc3-hdf5"]], "frequency": [[10, "frequency"]], "gamma": [[10, "gamma"]], "gamma-*.hdf5": [[12, "gamma-hdf5"]], "gamma_detail-*.hdf5": [[12, "gamma-detail-hdf5"]], "gamma_isotope": [[10, "gamma-isotope"]], "gammas-*.dat": [[12, "gammas-dat"]], "group_velocity": [[10, "group-velocity"]], "gv_by_gv": [[10, "gv-by-gv"]], "heat_capacity": [[10, "heat-capacity"]], "jdos-*.dat": [[12, "jdos-dat"]], "kappa": [[10, "kappa"]], "kappa-*.hdf5": [[12, "kappa-hdf5"]], "kappa_unit_conversion": [[10, "kappa-unit-conversion"]], "linewidth-*.dat": [[12, "linewidth-dat"]], "mesh": [[10, "mesh"]], "mode-kappa": [[10, "mode-kappa"]], "ntrain and ntest": [[17, "ntrain-and-ntest"]], "phono3py-kaccum: Cumulative lattice thermal conductivity and related properties": [[1, "phono3py-kaccum-cumulative-lattice-thermal-conductivity-and-related-properties"]], "phono3py-kdeplot: Distribution of phonon lifetime": [[1, "phono3py-kdeplot-distribution-of-phonon-lifetime"]], "phono3py-load command": [[16, null]], "phono3py.load": [[15, "phono3py-load"]], "phono3py_disp.yaml": [[12, "phono3py-disp-yaml"]], "q-point": [[10, "q-point"]], "temperature": [[10, "temperature"]], "weight": [[10, "weight"]]}, "docnames": ["README", "auxiliary-tools", "changelog", "citation", "command-options", "crystal", "cutoff-pair", "direct-solution", "examples", "external-tools", "hdf5_howto", "index", "input-output-files", "install", "interfaces", "phono3py-api", "phono3py-load", "pypolymlp", "qe", "random-displacements", "reference", "tips", "turbomole", "vasp", "wigner-solution", "workflow", "workload-distribution"], "envversion": {"sphinx": 63, "sphinx.domains.c": 3, "sphinx.domains.changeset": 1, "sphinx.domains.citation": 1, "sphinx.domains.cpp": 9, "sphinx.domains.index": 1, "sphinx.domains.javascript": 3, "sphinx.domains.math": 2, "sphinx.domains.python": 4, "sphinx.domains.rst": 2, "sphinx.domains.std": 2, "sphinxcontrib.bibtex": 9}, "filenames": ["README.md", "auxiliary-tools.md", "changelog.md", "citation.md", "command-options.md", "crystal.md", "cutoff-pair.md", "direct-solution.md", "examples.md", "external-tools.md", "hdf5_howto.md", "index.md", "input-output-files.md", "install.md", "interfaces.md", "phono3py-api.md", "phono3py-load.md", "pypolymlp.md", "qe.md", "random-displacements.md", "reference.md", "tips.md", "turbomole.md", "vasp.md", "wigner-solution.md", "workflow.md", "workload-distribution.md"], "indexentries": {}, "objects": {}, "objnames": {}, "objtypes": {}, "terms": {"": [1, 2, 4, 6, 7, 12, 13, 15, 18, 21, 23, 24, 26], "0": [1, 4, 6, 7, 10, 12, 13, 14, 15, 17, 21, 22, 23, 24, 26], "00": [7, 10, 15, 17, 19], "000": [6, 7, 24], "0000": [6, 15, 17], "00000": 4, "000000": [6, 15, 17], "00000000000000": 17, "000000000000000": [15, 17], "0000000000000000": 12, "00000000e": [10, 15], "000001": 6, "00001": [4, 5, 6, 17, 18, 22, 23], "00002": [4, 6, 18, 23], "00003": [4, 6], "00004": 4, "0000502600": 12, "00006": 4, "0000614400": 12, "0000959800": 12, "0001": 6, "0001100900": 12, "00016": 6, "00017": 6, "00018": 6, "00019": 6, "00024": 6, "00025": 6, "00026": 6, "00027": 6, "00032": 6, "00033": 6, "00034": 6, "00035": 6, "00036": 6, "00037": 6, "0003797900": 12, "00038": 6, "00039": 6, "00040": 6, "00041": 6, "00042": 6, "00043": 6, "0004792400": 12, "0006578200": 12, "00070": 6, "00071": 6, "00072": 6, "00073": 6, "00074": 6, "00075": 6, "00076": 6, "00077": 6, "00078": 6, "00079": 6, "00080": 6, "00081": 6, "00082": 6, "00083": 6, "0008300600": 12, "00084": 6, "00085": 6, "00086": 6, "00087": 6, "00088": 6, "00089": 6, "000948820000000": 15, "00096": 6, "00097": 6, "00098": 6, "00099": 6, "000e": 17, "001": [2, 4, 5, 7, 17, 19], "0010": 17, "00100": [6, 17], "00101": 6, "00102": 6, "00103": 6, "0011073600": 12, "00111": [4, 18], "0011267100": 12, "0013945800": 12, "0016552800": 12, "0019180000": 12, "0019487200": 12, "0019515200": 12, "002": [2, 4, 24], "0020311400": 12, "0020524300": 12, "0023432300": 12, "0052766800": 12, "0057262300": 12, "0059468600": 12, "0059480700": 12, "006700": 15, "00691": [1, 11], "0072671600": 12, "0074232400": 12, "00755": [4, 23], "0076112400": 12, "0078480800": 12, "0085617600": 12, "0088413200": 12, "009": 24, "0095501600": 12, "00xxx": 22, "01": [1, 10, 17], "0105405200": 12, "0106313000": 12, "0110906700": 12, "011101": 17, "0112864200": 12, "0113649500": 12, "0114004400": 12, "0115355100": 12, "012001": [2, 11, 20], "0122506300": 12, "01254": 4, "0128831200": 12, "0133197900": 12, "0134565300": 12, "0141518600": 12, "0143299700": 12, "0143732700": 12, "0143901800": 12, "0148675800": 12, "0153762500": 12, "0168043800": 12, "0169498000": 12, "0175261300": 12, "01803322e": 10, "019": 3, "02": [10, 17], "020": 6, "02050201e": 10, "02050241e": 10, "0223064300": 12, "0272454300": 12, "0298334900": 12, "03": [2, 6, 10, 14, 17, 21], "030": 6, "0300": [6, 15], "0300000000000000": 12, "035": [6, 24], "03588": 17, "036": 7, "0366684600": 12, "0373490000": 12, "03738": 17, "03900": 17, "04": [7, 10], "04058": 17, "041011": [3, 24], "04584": 17, "04742": 17, "047748": 6, "049": 6, "04961": 17, "05": 10, "051": 6, "0515596200": 12, "0516285500": 12, "0520": 3, "05271364e": 10, "0553591300": 12, "0554678300": 12, "059": 24, "05d": 6, "06": 14, "064": 6, "065": 6, "069402": 6, "07290889e": 10, "074": 6, "0755": 23, "0768176500": 12, "076914": 6, "0793497000": 12, "08": [7, 24], "09": 17, "09089896e": 10, "0924200600": 12, "094306": [3, 11, 20], "096": 6, "0e": [7, 24], "0xxxx": 6, "1": [1, 3, 4, 5, 6, 7, 10, 12, 15, 19, 20, 21, 22, 23, 24, 26], "10": [3, 4, 5, 6, 7, 10, 15, 17, 20, 22], "100": [1, 4, 7, 10, 17, 19, 26], "1000": [4, 10, 24], "100884": 6, "101": [4, 10, 26], "102": [6, 26], "1020": 6, "103": [6, 11, 26], "1038": 3, "104": [6, 26], "105": 26, "106": 26, "107": 26, "108": [6, 7, 26], "1088": 3, "109": 26, "11": [1, 4, 6, 7, 10, 15, 18, 23, 24], "110": [3, 6, 7, 10], "1103": 3, "110999999491908": 15, "111": [6, 15, 18, 22], "111000": 6, "1116": 6, "113": 7, "1156": 6, "11702476e": 10, "118": 6, "1181": 15, "119": 6, "119051180000000": 15, "12": [3, 4, 6, 10, 15, 17, 23, 24], "120": [10, 26], "1206": 26, "1207": 26, "1208": [6, 26], "1209": 26, "121": 26, "122": 26, "1226": 26, "1227": 26, "1228": 26, "1229": 26, "123": [6, 26], "1230": 26, "1231": 26, "124": [6, 26], "1246": 26, "1247": 26, "1248": [6, 26], "12480528e": 10, "1249": 26, "125": 26, "1254": [12, 15], "126": 26, "1266": 26, "1267": 26, "127": 26, "13": [1, 6, 10, 15, 23], "130": 10, "133": [6, 17], "1361": 3, "1367": 4, "13th": 1, "14": [6, 7, 15, 17, 23], "140": [7, 10, 26], "141": [7, 26], "142": 26, "143": 26, "144": 26, "145": 26, "146": 19, "148": [23, 24], "149": 23, "15": [3, 6, 7, 10, 15, 17, 20, 23, 24], "150": [10, 23], "1501": [1, 11], "15068595e": 10, "151": 23, "15x15x15": 7, "16": [4, 6, 7, 10, 15, 23, 26], "160": [10, 17, 23, 26], "1600": 24, "1608": 26, "1609": 26, "161": [6, 23, 26], "162": [23, 26], "1628": 26, "1629": 26, "163": [23, 26], "164": 23, "165": 23, "167": 6, "168": 6, "17": [6, 11, 23], "170": 10, "172": 23, "173": 23, "174": 23, "175": 23, "18": [4, 6, 23], "180": [10, 26], "181": 26, "18330655e": 10, "184": 23, "185": 23, "19": [1, 4, 6, 7, 17, 21, 23, 24, 26], "190": 10, "193": 6, "19318349e": 10, "196": 6, "1983": 4, "1989": 24, "199": 6, "1997": 24, "1e": [4, 7], "1st": 15, "2": [1, 4, 5, 6, 7, 10, 12, 14, 15, 16, 17, 18, 19, 22, 23, 24, 26], "20": [4, 5, 6, 10, 17, 21, 22, 23, 24, 26], "200": [1, 4, 7, 10, 17], "2000": 24, "2001": 24, "2003": 4, "2009": 24, "200k": 7, "2010": 24, "2013": [3, 7], "2015": [3, 20], "2016": 24, "2018": 20, "2019": [3, 24], "2020": 24, "2022": [3, 20, 24], "2023": [3, 17, 20, 24], "2024": 17, "204": 6, "205": 6, "205027": 6, "207": 6, "2083651200": 12, "21": [6, 17, 20, 23, 24, 26], "210": 10, "211001": 17, "213": 6, "216": 6, "21661793e": 10, "217": 6, "218": 6, "219": 6, "22": [3, 6, 17, 20, 26], "220": [6, 10], "22044605e": 15, "224306": 20, "225": 17, "227": 6, "23": [6, 17, 26], "230": 10, "232": 6, "234": 6, "235": 6, "236": 6, "24": [6, 23, 26], "240": 10, "2403": 17, "249": 24, "25": [6, 23, 26], "250": 10, "25126057e": 10, "259": 24, "26": [3, 6, 15, 23, 26], "260": 10, "265506": [3, 7], "27": [4, 6, 17, 23, 26], "270": 10, "277": 24, "28": [6, 23, 26], "280": 10, "286": 24, "29": [6, 23, 26], "290": 10, "292": 17, "297": 23, "298": [6, 23], "2_": 4, "2nd": [4, 5, 14, 18, 22], "2x2x2": [5, 12, 22], "3": [1, 4, 6, 7, 9, 10, 11, 12, 13, 14, 15, 16, 22, 23, 26], "30": [1, 4, 6, 10, 15, 23, 26], "300": [1, 4, 6, 7, 10, 11, 16, 20, 24], "300k": 7, "301": 6, "308": 6, "309": 23, "31": [3, 6, 20, 23, 26], "310": [10, 23], "311": 6, "312": 6, "313": 6, "314": 24, "31st": 1, "32": [4, 6, 26], "320": 10, "324": 6, "33": [6, 17, 26], "330": 10, "333": 6, "333333333333333": 15, "335": 24, "335901": 6, "337": 6, "339": 6, "34": [4, 6, 17, 20, 26], "340": 10, "34727352e": 10, "348": 6, "35": [3, 6, 11, 17, 20, 26], "350": [6, 10], "353001": [3, 11, 20], "355": 6, "36": [6, 23, 24, 26], "360": 10, "364": 6, "364501": 6, "365401": 20, "366": 6, "366961": 6, "37": [6, 12, 15, 23, 26], "370": 10, "370303": 6, "375582": 6, "38": [6, 23], "380": 10, "3809": 24, "381": 6, "384": 6, "388410": 6, "39": [3, 6, 23], "390": 10, "391": 24, "39542e": 17, "39543e": 17, "39965172592227": 15, "3m": [6, 17], "3n_": [4, 10], "3rd": [5, 14, 18, 22], "3x3x3": 22, "4": [3, 4, 5, 6, 7, 10, 12, 15, 19, 23, 24, 26], "40": [6, 7, 10, 17, 23, 26], "400": [4, 7, 10, 17], "402": 26, "403": 26, "404": 26, "40486209e": 10, "40486382e": 10, "405": 26, "406": 26, "407": 26, "408": 26, "409": 26, "41": [2, 6, 17, 23, 26], "410": 10, "42": [6, 26], "420": 10, "4200": 10, "422": 26, "423": 26, "424": 26, "425": 26, "426": 26, "427": 26, "428": 26, "429": 26, "43": [6, 26], "430": [10, 26], "431": 26, "432": 26, "433": 26, "434": 26, "435": 26, "435009": 15, "44": [6, 26], "440": 10, "441": 6, "442": [6, 26], "443": 26, "444": 26, "4448": 10, "445": 26, "446": 26, "447": [24, 26], "448": 26, "449": 26, "45": [6, 26], "450": [6, 10, 26], "451": 26, "452": 26, "453": [17, 26], "46": [6, 24, 26], "460": [6, 10], "462": 26, "463": [6, 26], "464": 26, "465": 26, "466": 26, "466263": 6, "467": 26, "467845": 6, "468": [6, 26], "469": 26, "469591": 6, "47": [6, 26], "470": [10, 26], "471": [6, 26], "4737": 24, "48": [6, 23, 26], "480": 10, "481": 6, "482": [6, 26], "483": [6, 26], "484": 26, "485": 26, "486": [24, 26], "487": 26, "488": 26, "489": [6, 26], "49": [6, 23, 26], "490": 10, "4x4x4": 5, "5": [3, 4, 6, 10, 15, 23, 26], "50": [4, 6, 10, 15, 16, 23, 26], "500": [7, 10], "50000000000000": 17, "500948820000000": 15, "501": 6, "502": 26, "503": 26, "504": 26, "505": 26, "506": 26, "507": 26, "509": 6, "51": [6, 23, 26], "510": 10, "51264750e": 15, "516": 6, "52": 26, "520": [6, 10], "521": 6, "522": 26, "523": 26, "524": 26, "525": 26, "52531412e": 10, "53": 26, "530": 10, "532386": 6, "533": 24, "54": 26, "540": 10, "542": 26, "543": 26, "54d4ddab": 2, "55": [6, 21, 26], "550": [6, 10], "555499999745954": 15, "56": 4, "560": 10, "562": 6, "564": 6, "57": 5, "570": 10, "571": 24, "58": 24, "580": 10, "581": 6, "59": 2, "590": [6, 10], "595": 6, "6": [1, 4, 6, 10, 15, 26], "60": [1, 10, 23, 26], "600": 10, "602": 6, "603287477054753": 17, "606": 6, "609": 6, "61": [23, 26], "610": 10, "6166": 24, "617": 6, "6181": 15, "619051180000000": 15, "62": [24, 26], "620": 10, "624": 6, "63": 26, "630": 10, "633": 6, "64": [13, 26], "640": 10, "640065": 6, "642": 6, "645": 24, "64531043e": 10, "6458483000": 12, "645881": 6, "646": 6, "648x": 3, "64bit": 7, "65": [21, 26], "650": [6, 10], "653269": 15, "66": 26, "660": [6, 10], "665": 6, "666666666666667": 15, "67": 26, "670": 10, "672503": 6, "67353000e": 15, "677": 6, "68": [12, 26], "680": 10, "683": 4, "687": 6, "689": 6, "69": 26, "690": 10, "694205030733368": 15, "694777": 6, "7": [4, 6, 7, 10, 15, 26], "70": [10, 26], "700": [10, 24], "71": 26, "710": 10, "712": 6, "713938": 6, "72": [6, 15, 26], "720": 10, "72706406e": 10, "728": 6, "73": 26, "730": 10, "730463": 6, "740": 10, "743": 24, "743307": 6, "743308": 6, "75": [4, 6], "750": [6, 10], "7566": 2, "760": 10, "764": 6, "765": 6, "767": 6, "769": 6, "770": 10, "780": 10, "782": 6, "783": 6, "784": 6, "785": 6, "788360": 6, "790": 10, "8": [1, 3, 4, 6, 7, 10, 15, 17, 19, 26], "80": [10, 17, 26], "800": 10, "8000": 21, "804": 26, "805": 26, "806": 26, "807": 26, "808": 26, "809": [3, 24, 26], "81": 26, "810": 10, "813": 3, "818": 6, "819": 6, "82": 26, "820": 10, "824": 26, "825": 26, "826": 26, "827": 26, "828": 26, "829": 26, "83": [24, 26], "830": [10, 26], "831": 26, "832": 26, "833": 26, "837": 6, "84": 26, "840": 10, "843": 6, "844": 26, "845": 26, "846": 26, "847": [6, 26], "848": 26, "849": 26, "85": 26, "850": [10, 26], "851": 26, "85304024e": 10, "858": 4, "86": 26, "860": 10, "863": 6, "864": 26, "865": 26, "865232": 6, "866": 26, "867": [6, 26], "868": 26, "869": 26, "87": 26, "870": 10, "870162": 6, "877": 6, "879": 6, "88": 26, "880": 10, "882": 6, "884": 26, "885": 26, "886": 26, "887": [6, 26], "888": 6, "889907": 6, "89": 26, "890": 10, "892": 6, "89713297e": 10, "9": [3, 4, 6, 10, 15, 17, 26], "90": [10, 17, 26], "900": 10, "901086": 6, "904": 26, "905": 26, "91": [3, 11, 20, 26], "910": 10, "914": [6, 24], "92": [2, 6, 11, 20], "920": 10, "92618921e": 10, "92709650e": 10, "928": 6, "92857003e": 10, "930": 10, "932": 6, "933": 6, "935": 6, "940": 10, "942": 6, "95": 6, "950": 10, "955": 6, "95610215e": 10, "956722": 6, "95769356e": 10, "960": 10, "963": 6, "964": 6, "97": 20, "970": 10, "978": 15, "978000": 6, "978000000000000": 15, "97e": 4, "980": [6, 10], "981539": 15, "982": 7, "98674274e": 10, "98999091e": 10, "990": [10, 17], "996": 6, "A": [2, 4, 7, 10, 13, 15, 17], "As": [4, 6, 7, 15, 21, 24], "At": [0, 6, 17], "Be": [4, 10, 15], "But": [1, 4, 6, 7, 12, 18, 21], "By": [2, 6, 7, 15, 17], "For": [1, 2, 4, 6, 7, 10, 11, 12, 13, 14, 15, 16, 17, 19, 21, 23, 24, 26], "If": [3, 4, 6, 9, 12, 13, 15, 16, 19, 21, 23], "In": [2, 4, 5, 6, 7, 10, 12, 13, 15, 17, 18, 19, 21, 22, 23, 24, 25], "It": [1, 2, 4, 5, 6, 7, 10, 13, 17, 18, 19, 21, 22, 23], "Its": 1, "No": 2, "Not": 7, "On": 26, "One": [7, 13], "That": 1, "The": [1, 2, 4, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 17, 19, 21, 22, 23, 24, 25, 26], "Then": [1, 2, 4, 5, 7, 13, 15, 18, 22, 23, 25, 26], "There": [1, 2, 6, 7, 12, 13, 15], "These": [2, 4, 5, 7, 13, 15, 17, 26], "To": [1, 2, 4, 5, 6, 7, 10, 15, 16, 17, 21, 22, 23, 24, 26], "With": [1, 4, 7, 13, 15, 16, 17, 19], "_": [1, 4, 10, 12, 15, 17, 24], "_1": [6, 15], "_2": [6, 15, 24], "_3": [6, 15], "_7": 24, "__": 17, "___": 17, "____": 17, "_____": 17, "__init__": 2, "_build": 0, "_i": 15, "a_": 4, "ab": [1, 6], "abandon": [4, 15], "abinit": [2, 11, 14], "abl": [2, 7, 21], "about": [1, 2, 4, 15, 17, 21], "abov": [1, 4, 6, 15, 17, 24, 26], "absolut": [1, 7], "abund": 4, "accept": [2, 15, 21], "access": [3, 4, 5, 7, 11, 20], "accident": 2, "accord": 14, "account": 24, "accumul": 2, "accur": [4, 5, 7, 21, 22, 24], "accuraci": [2, 4, 6, 17], "acd831": 3, "achiev": [2, 6, 7, 13, 15, 17], "acoust": 10, "act": 2, "acta": 24, "activ": [2, 4, 13], "ad": [2, 18], "add": [0, 5], "addit": [2, 4, 5, 9, 17, 19, 22, 23], "address": [2, 4], "adjust": [17, 22], "advantag": 19, "affect": 2, "after": [1, 2, 4, 6, 7, 13, 15, 16, 17, 18, 19, 23, 26], "again": 0, "against": [2, 12], "aim": [2, 16, 17], "al": [4, 15, 24], "algebra": 13, "alia": 2, "align": 4, "all": [1, 2, 4, 6, 7, 10, 12, 13, 15, 19, 23, 24, 26], "allen": 24, "alloi": 24, "allow": [6, 9, 13, 24], "alm": 19, "almost": [6, 16], "aln": 15, "along": [1, 4, 10, 15, 21], "alpha": [2, 6, 12, 17, 24], "alreadi": [2, 13], "also": [2, 4, 6, 7, 12, 13, 14, 15, 19, 22, 23], "alter": 26, "although": [2, 15], "alwai": [4, 5, 14, 16, 21, 22], "am": 24, "amd": 7, "american": 3, "among": [2, 4, 6, 7, 13], "amount": 26, "amplitud": [14, 21], "an": [2, 4, 5, 6, 7, 8, 10, 12, 13, 15, 17, 18, 19, 21, 22, 23, 24], "anaconda": 7, "analysi": 9, "analyt": [2, 16, 19, 25], "angstrom": [1, 10, 12, 14, 17, 21], "angular": [4, 10], "anharmon": [5, 17, 21, 24], "ani": [2, 4, 7, 23], "anoth": [7, 26], "antti": 2, "anymor": 6, "ap": 3, "apart": 4, "api": [2, 7, 8, 11], "api_phono3pi": 15, "appear": [10, 21], "append": [6, 26], "appl": [4, 17], "appli": [2, 4, 15, 21], "applic": [11, 15], "appreci": 13, "approach": [4, 7, 11, 18], "appropri": 7, "approxim": [4, 5, 11, 15, 21, 22], "apt": 13, "ar": [0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 21, 22, 23, 24, 25, 26], "architectur": 4, "area": 1, "argpars": 2, "argument": [1, 2, 5, 6, 7, 15, 16, 18, 22], "argv": 26, "arm64": [7, 13], "around": [7, 17, 19, 21], "arrai": [2, 4, 7, 10, 12, 15], "arrang": 26, "array_lik": 15, "articl": 3, "arxiv": [1, 2, 11, 17], "ascend": 7, "assert": 15, "assum": [2, 7, 10, 12, 15, 17, 18, 19], "astyp": 4, "atom": [2, 4, 5, 6, 7, 12, 15, 17, 18, 22, 23, 25], "atsushi": [3, 11, 20], "attach": 11, "attribut": 15, "atztogo": [2, 11], "au": 14, "author": 3, "auto": [2, 4, 15, 17, 19], "automat": [1, 2, 4, 5, 15, 16, 19, 22], "aut\u00f2noma": 9, "auxiliari": 2, "avail": [2, 4, 17], "ave_pp": [2, 4], "averag": [2, 4, 7, 10, 24], "avh": 0, "avoid": [2, 4, 13, 15, 21, 23, 26], "awk": [6, 23, 26], "ax": 10, "axi": [1, 4, 7, 10, 21, 22], "b": [3, 4, 5, 10, 12, 15, 17, 20, 24], "background": 11, "backward": 2, "band": [2, 7, 10, 24, 26], "band1": 4, "band2": 4, "band3": 4, "band_indic": 2, "bar": 24, "barcelona": 9, "base": [1, 2, 4, 13, 18], "bash": [13, 18], "basi": [4, 5, 15], "basic": [10, 15], "becaus": [4, 5, 7, 9, 13, 15, 22, 26], "becom": [1, 4, 7, 15, 19], "been": [6, 18], "befor": [1, 4, 5, 6, 7, 13, 18], "begin": [4, 12, 15], "behav": [2, 16], "behavior": 2, "behaviour": [2, 6, 16], "being": 6, "belong": 4, "below": [1, 4, 6, 7, 10, 12, 13, 14, 15, 21, 25, 26], "best": 21, "beta": [2, 6, 12, 24], "better": [1, 2, 4, 21], "between": [2, 4, 6, 7, 10, 12, 17, 24], "beyond": [1, 4, 6], "bi": [2, 26], "big": 2, "bigl": 4, "bin": [2, 6, 26], "binari": 17, "bla": 7, "black": [1, 2], "blank": [1, 4], "bli": 13, "bmfp": 10, "bodi": 11, "bohr": 14, "boltzmann": [2, 3, 9, 11, 20, 24], "born": [2, 4, 15, 17], "bose": 24, "both": [2, 4, 13, 16, 17, 24, 26], "bound": 6, "boundari": [2, 10], "boundary_mfp": 2, "br": [1, 2, 5, 6, 16, 18, 22, 23, 24, 26], "branch": 0, "brief": 17, "briefli": 1, "brillouin": [2, 3, 7, 10, 20, 23, 24], "broader": 24, "bsd": 11, "bubbl": [2, 4, 10], "bug": [1, 2, 11], "build": [2, 6], "buildinfo": 0, "built": [5, 7, 11, 14, 24, 25], "bule": 7, "bung": 2, "bwr": 1, "bx": 4, "bxbx": 4, "bz": 21, "c": [1, 2, 5, 6, 7, 10, 12, 15, 16, 17, 18, 19, 22, 23, 24], "c4c54c73": 2, "c_": [1, 10], "calc": [2, 6, 19], "calcualt": 4, "calcul": [1, 2, 7, 8, 9, 10, 11, 12, 16, 20, 21, 24, 25, 26], "calculatd": 4, "call": [4, 13, 15, 25], "can": [1, 2, 4, 6, 7, 10, 12, 13, 15, 16, 17, 18, 19, 21, 22, 23, 24, 25, 26], "capac": [1, 10], "care": [1, 2, 4, 6, 10, 15], "carefulli": [2, 4, 5, 6, 7, 13, 21, 22], "cartesian": [10, 12, 24], "case": [2, 4, 6, 7, 12, 15, 19, 21, 23], "cat": 2, "catch": 2, "categor": 4, "cauchi": 4, "cd": 13, "cdot": [1, 2, 10, 24], "cell": [1, 2, 5, 6, 7, 12, 15, 17, 18, 22, 24, 25], "center": 4, "centr": [4, 12, 15], "ceram": 24, "certain": 4, "cf": 21, "cf2": [2, 5, 12, 19, 22, 23], "cf3": [2, 5, 6, 12, 17, 18, 19, 22, 23], "cfc": 2, "cfg": 2, "cfz": 2, "chang": [4, 6, 13, 14], "channel": [2, 13], "channel_prior": 13, "chaput": [3, 7, 20], "characterist": 24, "charg": 15, "check": [2, 4, 5, 13, 19], "checkout": 0, "chem": [4, 17], "chen": 24, "choic": [4, 15, 21], "choleski": 17, "choos": [1, 4, 7, 22], "chosen": [1, 6, 7, 13, 19, 26], "citat": [7, 24], "cite": 17, "cl": 17, "class": 2, "classic": 24, "claus": 11, "clear": [7, 17], "clone": 13, "close": [2, 13], "closer": 15, "cmake": 2, "cmakelist": [2, 13], "code": [2, 6, 9, 15, 17, 24, 25], "coduct": 10, "coexist": 24, "coher": [4, 24], "coleig": 7, "coleigplot": 7, "collect": [5, 6, 7, 15, 18, 22, 23, 24, 26], "collis": [4, 24], "color": 1, "colorbar": 1, "colormap": 1, "column": [1, 4], "com": [3, 13, 17], "combin": [2, 4, 5, 15, 21], "come": 2, "comma": [4, 17], "command": [1, 2, 6, 7, 10, 12, 14, 17, 23, 24], "comment": 11, "commit": [0, 2], "commun": [7, 23], "compact": 2, "compact_fc": 2, "compar": [4, 7, 21, 24], "compat": [2, 12], "compd": 24, "compil": [13, 17], "complet": [2, 5, 17, 22, 26], "complex": 24, "compli": 0, "complic": [2, 4, 6], "compos": 17, "compound": [11, 17], "compress": [2, 6, 17], "comput": [1, 2, 4, 5, 6, 7, 9, 10, 13, 15, 17, 19, 21, 23, 25, 26], "computation": [7, 15, 21, 24], "concaten": 12, "concurr": 13, "conda": [2, 7, 19], "condarc": 13, "conden": [3, 20], "condit": [2, 4], "conduct": [2, 4, 5, 6, 7, 9, 10, 11, 18, 19, 20, 22, 23, 24, 25, 26], "conf": [0, 4], "config": [2, 4, 16], "configur": [2, 6, 15, 16, 17], "confiur": 0, "conflict": 2, "conjunct": 4, "consid": [2, 4, 6, 7, 15, 17, 19, 21, 24], "consist": 17, "constant": [1, 2, 5, 7, 12, 14, 16, 18, 22, 23, 24, 25, 26], "constrain": 21, "constraint": 21, "consult": 17, "consum": 7, "consumpt": [2, 7], "contact": 9, "contain": [0, 1, 2, 4, 5, 6, 7, 10, 12, 18, 19, 21, 22], "content": [4, 10], "continu": [3, 4], "contract": 6, "contrast": 24, "contrib_tp": 4, "contribut": [1, 2, 4, 10, 12, 24], "control": [1, 4, 14, 15, 22], "conveni": [4, 5, 15, 19], "convent": [12, 15, 22], "conventin": 15, "converg": [1, 4, 5, 19, 21, 22], "convers": [2, 4, 15], "convert": 10, "coordin": [10, 12, 15], "copi": [0, 10], "core": [2, 7, 13], "correct": [2, 16, 19, 25], "correl": 21, "correspond": [1, 2, 4, 6, 7, 12, 15, 17, 19, 24], "cost": 17, "count": 6, "counter": 6, "coupl": 2, "cours": [6, 13], "cp": 6, "cpu": 4, "creat": [2, 5, 7, 12, 13, 15, 16, 17, 18, 21, 22, 23, 26], "create_displac": 12, "critic": 2, "crucial": 24, "crystal": [1, 2, 3, 6, 11, 12, 14, 16, 17, 18, 19, 24], "crystallograph": 10, "cummul": [1, 11], "cumul": 2, "current": [1, 2, 4, 5, 6, 7, 9, 10, 13, 14, 15, 16, 17, 18, 19, 22], "cut": [1, 2, 4, 6], "cutfc3": 2, "cutoff": [2, 21, 24], "cutoff_fc3": 2, "cutoff_mfp": 2, "cutoff_pair": 2, "cutpair": 2, "cwd": 26, "cxx": 13, "d": [1, 5, 6, 12, 14, 16, 18, 19, 22, 23, 26], "d1": 6, "d12": 5, "d2": 6, "d_": 6, "d_2": 4, "dat": [1, 2, 4, 6], "data": [1, 2, 4, 6, 7, 9, 12, 15, 17, 19, 22, 24, 26], "data1": 6, "data2": 6, "databas": [2, 4], "dataset": [2, 4, 6, 12, 16, 19, 25], "dd": 6, "de": 9, "deactiv": 13, "dealt": 12, "decid": 21, "decomposit": 17, "decreas": 4, "default": [1, 2, 5, 6, 7, 10, 15, 16, 17, 18, 21, 22, 23], "default_unit_cell_file_name_for_calcul": 22, "defin": [1, 2, 4, 6, 10, 15, 25], "definit": [2, 15], "degener": [2, 4], "degeneraci": [7, 24], "delet": 23, "delta": [1, 4, 6, 21], "delta_": 4, "demand": [2, 4, 6, 7, 15, 21, 26], "denot": [4, 10, 24], "dens": 2, "denser": 21, "densiti": [11, 12], "depend": [1, 2, 4, 6, 7, 13, 19, 21, 24], "deprec": 4, "deprecationwarn": 2, "depump": 24, "deriv": [1, 2], "describ": [2, 7, 13, 15, 17, 21, 24], "descript": 17, "design": 15, "detail": [2, 6, 12, 13, 15, 17, 21, 22, 24], "determin": [1, 10, 15], "dev": 13, "develop": [1, 2, 9, 11], "deviat": 4, "dfpt": 18, "dft": 21, "diagon": [13, 24], "diagonz": 7, "diagram": [2, 4, 10, 25], "dict": [6, 15], "didn": 2, "dielectr": 15, "differ": [1, 2, 4, 5, 6, 7, 10, 13, 16, 18, 19, 21, 22, 24], "difficult": 17, "difficulti": [7, 9], "digit": 2, "dim": [2, 5, 6, 12, 17, 18, 19, 21, 22, 23, 24], "dim_fc2": [2, 12], "dimens": 4, "dipol": 25, "direct": [2, 11, 15, 17, 21, 24], "directli": [15, 17], "directori": [0, 1, 2, 4, 5, 6, 8, 15, 16, 17, 18, 19, 22, 23], "disabl": [13, 16], "discuss": 24, "disord": 24, "disp": [2, 4, 6, 18, 23], "disp2": 4, "disp3": 4, "disp_dataset": 15, "disp_fc2": [2, 4, 5, 22, 23], "disp_fc3": [2, 5, 22], "disp_id": 6, "disp_ids_nodup": 6, "displac": [2, 5, 12, 16, 18, 22, 23, 25], "displai": [1, 2, 4], "distanc": [2, 15, 17], "distinguish": 7, "distribut": [2, 3, 17, 20, 23, 24], "diverg": 4, "divid": [1, 2, 4, 7, 10, 15], "divide_gp": 26, "dl": 1, "do": [2, 6, 15], "doc": [0, 4], "docstr": [2, 15, 17], "doctre": 0, "document": [1, 2, 4, 5, 8, 17, 18, 22, 24], "doe": [1, 2, 16], "doesn": [2, 4, 13], "doi": [2, 3, 17, 20], "don": 13, "done": [4, 6, 7, 10, 13, 21, 26], "dorp": 2, "dot": [1, 4, 7, 24], "doubl": [4, 12, 15], "doucment": 2, "download": [8, 13], "draw": 1, "drawback": [2, 4, 21], "drawn": 1, "drift": [4, 6, 15, 17], "drop": 2, "dsyev": [7, 24], "dsyevd": 7, "dtype": [2, 4, 12, 15], "due": [4, 21], "duplic": 6, "durat": 24, "dure": [7, 13], "dx": [3, 4], "dynam": 2, "e": [2, 4, 5, 6, 7, 10, 12, 13, 14, 15, 16, 17, 18, 19, 21, 22, 24, 26], "e40cd059": 2, "each": [1, 2, 4, 6, 7, 9, 10, 12, 14, 15, 18, 23, 25, 26], "easi": [6, 13], "easier": 2, "easiest": 13, "easili": [6, 12, 15, 19, 26], "echo": [6, 26], "edit": 13, "effect": [1, 2, 4, 5, 15, 24], "effici": [17, 21], "egrep": [6, 26], "eigenvalu": [4, 7], "eigenvector": [4, 7], "eigh": 7, "eighth": 1, "einstein": 24, "either": [7, 16, 17], "element": [1, 2, 4, 6, 7, 10, 12, 15, 21, 24], "els": [13, 26], "emerg": 24, "emploi": [4, 6, 15, 17, 19, 21], "emul": 2, "emur": 2, "en": 4, "enabl": [2, 5, 13, 16], "encompass": 24, "end": [4, 7, 12, 15, 17, 24], "energi": [2, 10, 11, 12, 17, 21, 24], "enforc": 4, "engin": [15, 26], "enough": 21, "enumer": 26, "env": [6, 26], "environ": [1, 13, 15, 18], "eq": [2, 15], "equal": [4, 10], "equat": [2, 9, 11, 20], "equiv": 4, "equival": [4, 6, 10, 24], "err": 26, "especi": [1, 2, 21], "espresso": [4, 14], "estim": [1, 4, 7, 10], "et": [4, 24], "etc": [12, 21], "eur": 24, "ev": [1, 2, 4, 10, 12, 14], "evalu": [17, 24], "even": [2, 4, 6, 15, 21], "evenli": 4, "event": 24, "everi": [2, 23], "exactli": [4, 6, 24], "exampl": [1, 2, 4, 5, 6, 7, 10, 11, 12, 13, 15, 16, 17, 18, 19, 21, 22, 23, 24, 26], "except": 4, "exchang": [4, 6, 21], "execut": [4, 5, 17, 22, 23, 26], "exhibit": 2, "exist": [2, 4, 5, 6, 15, 16, 18, 22, 23], "exmapl": 7, "exp": 10, "expand": [6, 15, 17], "expect": [2, 4, 6, 12, 13, 15, 19], "expens": 24, "experi": [15, 24], "experiment": [2, 17, 24], "explain": [1, 4, 6, 7, 13, 15, 18, 24, 26], "explan": 17, "explicitli": [10, 15], "export": 13, "express": 24, "ext": 5, "extern": [2, 4, 15, 17, 19], "extract": [4, 17], "extrapol": 21, "f": [2, 4, 6, 10, 18, 23, 24, 26], "face": 12, "factor": [4, 15, 21], "failur": 2, "fals": [2, 6, 10, 13, 15], "far": 21, "fast": 9, "faster": [1, 2, 4, 7], "fc": [1, 2, 5, 6, 16, 18, 19, 22, 23, 24, 25], "fc2": [2, 5, 6, 14, 15, 17, 18, 19, 21, 22, 23, 24, 25, 26], "fc3": [2, 5, 6, 14, 15, 17, 18, 21, 22, 23, 25, 26], "fc3r": [2, 4], "fc_calcul": 19, "fc_calculator_opt": 19, "fd": 6, "featur": [1, 17], "feel": 21, "feldman": 24, "few": [13, 17, 21], "fig": 11, "figur": [1, 21], "file": [1, 2, 5, 7, 8, 11, 13, 15, 16, 17, 18, 19, 22, 23, 24, 26], "file_io": [2, 15], "file_list": [4, 6], "file_name_tmpl": 6, "filenam": [0, 2, 4, 6, 14, 15, 16], "fill": 15, "filter": [4, 6, 17], "final": 17, "find": [2, 4, 5, 6, 7, 12, 13], "finish": [1, 7, 18, 23], "finit": [4, 6, 18], "first": [1, 4, 7, 9, 12, 15, 16, 17, 20, 21, 23, 25], "first_atom": 6, "fit": 4, "fix": [2, 4, 15], "flag": 13, "flake8": 2, "float": [7, 15], "flow": 25, "fm": 17, "follow": [1, 2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15, 16, 17, 19, 21, 22, 23, 24, 25, 26], "forc": [2, 5, 7, 12, 14, 16, 18, 22, 23, 25, 26], "force_const": [2, 21], "force_set": [4, 12, 21], "forces_fc2": [4, 5, 14, 21, 22, 23], "forces_fc3": [2, 4, 5, 14, 15, 18, 21, 22, 23], "forces_second": 2, "forces_third": 2, "forg": [2, 7, 13], "format": [1, 2, 4, 12, 15], "former": [4, 24], "formul": [3, 24], "formula": 4, "found": [1, 2, 4, 5, 6, 8, 10, 11, 13, 15, 16, 17, 18, 22, 23, 24, 26], "fourier": [21, 26], "frac": [1, 4, 6, 10, 12, 15, 24], "fraction": [4, 17], "francesco": 3, "free": [1, 2, 4], "freedom": 26, "frequenc": [1, 12], "frequency_point": 4, "from": [0, 1, 2, 5, 7, 9, 10, 11, 12, 15, 16, 17, 18, 19, 21, 22, 23, 24, 25, 26], "front": 4, "fs2f2": 21, "fulfil": 21, "full": [1, 2, 6, 7, 10, 24], "full_pp": [2, 10], "fulli": 2, "function": [2, 11, 13, 15, 21, 25], "further": [1, 22], "futur": 2, "g": [4, 5, 7, 10, 12, 13, 14, 15, 16, 17, 18, 19, 21, 22, 26], "g4448": 10, "ga": [2, 7, 26], "gaccum": 2, "gamma": [2, 6, 7, 15, 23, 24, 26], "gamma_": [1, 2, 4, 10, 12], "gamma_detail": 4, "gamma_n": 4, "gamma_sum_over_band": 4, "gamma_tp": 4, "gamma_u": 4, "gan": 4, "gap": 7, "gaussian": [1, 4], "gb": [7, 17], "gcaccum": 2, "gd": 4, "gener": [2, 4, 5, 6, 9, 12, 17, 24, 25, 26], "generate_displac": 15, "generate_fc2_displac": 15, "get": [5, 10, 13, 15, 22], "get_indices_from_address": 10, "gh": 0, "git": [0, 2, 13], "github": [0, 2, 4, 5, 9, 13, 17, 18, 22], "give": [1, 4, 6, 10, 12, 21, 24], "given": [1, 2, 4, 6, 7, 8, 10, 15, 16, 21, 25], "glass": [3, 4, 24], "gnuplot": 1, "go": [2, 10], "good": [1, 4, 6, 7, 13, 19, 21], "gp": [7, 23, 26], "gp1": 4, "gp2": 4, "gp3": 4, "gp_list": 26, "gp_set": 26, "gradcal": 5, "gradual": [1, 19], "grep": [6, 23], "grid": [1, 2, 7, 23, 26], "grid_address": 2, "grid_point": [23, 26], "grid_point_numb": 7, "group": [1, 2, 3, 4, 9, 10, 22], "group_veloc": 4, "guarante": 21, "guess": [15, 19, 26], "gurante": 21, "guyer": 9, "gv_by_gv": [1, 4], "gx": [2, 4, 26], "gxx": 4, "gxxx": 10, "gzip": [2, 4, 6, 17], "h5py": [4, 10, 13], "ha": [2, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 18, 19, 21, 22, 24, 26], "half": [12, 24], "handl": 2, "happen": 2, "harmon": [2, 4, 5, 12, 24], "hartre": 14, "have": [2, 3, 4, 6, 7, 12, 13, 14, 15, 16, 17, 18, 19, 21], "hayashi": 20, "hbar": [4, 10, 24], "hdf": 23, "hdf5": [1, 2, 5, 6, 7, 13, 14, 17, 18, 21, 22, 23, 24, 26], "hdf5_use_file_lock": 13, "heat": [1, 10], "heat_capac": [2, 4], "heavi": 4, "help": [3, 13, 15, 17], "helper": 15, "here": [4, 5, 6, 7, 9, 10, 15, 17, 18, 19, 26], "high": [1, 4, 21], "higher": [1, 5, 21], "highli": 7, "hiroyuki": 20, "hook": 6, "hopefulli": 7, "hour": 1, "how": [4, 12, 13, 15, 18, 21], "howev": [5, 7, 9, 15, 21, 26], "hsv": 1, "html": [0, 1, 2, 4, 5, 13, 18, 22], "http": [1, 2, 3, 4, 5, 9, 11, 13, 17, 18, 22], "huge": 6, "i": [0, 1, 2, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 21, 22, 23, 24, 25, 26], "ichiro": 4, "idea": [4, 21], "ideal": 4, "ident": 7, "ignor": [1, 4, 12], "ii": [4, 12], "illustr": 25, "imag_self_energi": 12, "imaginari": [2, 10, 11, 12, 21], "immedi": 19, "imperfect": 4, "implement": [2, 3, 7, 11, 15, 17, 20, 21], "import": [4, 6, 10, 12, 13, 15, 17, 26], "impos": 6, "improv": [2, 4, 22], "includ": [1, 2, 4, 5, 6, 9, 11, 13, 22, 25], "incompat": 2, "incorrectli": 2, "increas": [1, 4, 7, 17, 19, 21], "inde": 3, "independ": [4, 7, 15, 23], "index": [0, 1, 2, 4, 6, 7, 12, 23], "indic": [7, 12, 23, 26], "induc": [5, 22], "inelast": 20, "inform": [2, 4, 6, 7, 12, 13, 15, 17, 18, 19], "infrom": 2, "infti": 4, "init": 13, "init_phph_interact": 15, "initi": [2, 4, 13, 19], "initio": 6, "inner": 13, "input": [2, 5, 11, 15, 19, 21, 22, 25], "insensit": 4, "insert": [4, 5], "instal": [2, 7, 10, 16, 19], "instanc": 15, "instanti": [2, 15], "instati": 2, "instead": [1, 2, 4, 19, 23], "institut": 11, "int": [1, 4, 26], "int32": 4, "int_": 2, "int_0": 4, "intc": 2, "integ": [2, 4], "integr": [2, 7, 10, 21, 23], "intel": 7, "intens": 21, "interact": [1, 2, 4, 10, 11, 17, 18, 21, 25], "interband": 24, "interfac": [2, 5, 6, 11, 15, 17, 18, 22], "interface_mod": 15, "intermedi": 24, "intermediari": 17, "intern": 24, "interv": 4, "introduc": [1, 2, 11, 16, 19], "introduct": 11, "inv": [7, 24], "invari": [2, 4], "invers": 24, "invert": 17, "invock": 2, "invok": [4, 5, 14, 17, 18, 22, 23], "involv": [17, 21], "io": [2, 5, 6, 9, 13, 18, 22], "ipython": [4, 10, 15], "ir_grid_point": [4, 7, 23, 26], "irreduc": [2, 4, 7, 10, 23, 26], "irrespect": 14, "isao": [3, 20], "ise": [2, 12], "iso": [4, 10], "isol": [2, 13], "isort": 2, "isotop": [2, 5, 10, 24], "issu": 3, "iter": 15, "its": [1, 4, 10, 12, 17, 21, 26], "itself": 18, "j": [1, 2, 3, 4, 6, 10, 17, 20, 24, 26], "jan": 13, "janssen": 13, "jdo": [2, 11], "jet": 1, "jl": 6, "job": 26, "join": [6, 26], "joint": [2, 11, 12], "jonathan": 2, "journal": [2, 3], "jp": 2, "jpcm": [3, 11], "jpn": 20, "jpsj": [2, 11], "jun": 3, "jupyt": 15, "just": [2, 4, 7, 21], "k": [1, 4, 7, 10, 20, 21, 22, 24], "k_": [10, 24], "k_c": 24, "k_p": 24, "k_p_exact": 24, "k_p_rta": 24, "k_t": 24, "k_tot": 24, "kaccum": 2, "kappa": [1, 2, 4, 7, 24, 26], "kappa_": [1, 10, 24], "kappa_p": 24, "kappa_t": 24, "kappa_unit_convers": 4, "kappa_xx_at_index_30": 10, "karttunen": 2, "kb": 11, "kcl": 20, "kcm": 9, "kde": 1, "kdeplot": 2, "kei": [0, 2, 4], "keiyu": 20, "kept": 6, "keyword": [2, 5, 18, 22], "know": [13, 21], "knowledg": 21, "known": 9, "kramer": 4, "kronig": 4, "krumhansl": 9, "l": [1, 2, 4, 6, 7, 12, 15], "l_": 1, "l_0": 1, "la": 24, "laeter": 4, "lambda": [1, 2, 4, 10, 12], "lambda_1": 4, "lambda_2": 4, "languag": 7, "lapack": 24, "laptop": 17, "larg": [2, 4, 6, 7, 15, 19], "larger": [1, 2, 4, 6, 7, 19, 23], "largest": 7, "last": [1, 7, 12, 17, 23], "later": [2, 4, 10], "latest": 2, "latter": [4, 15, 24], "lattic": [2, 4, 7, 10, 11, 17, 18, 19, 20, 25, 26], "launch": 13, "laurent": [3, 20], "layer": 17, "lbte": [2, 7, 24], "lda": 15, "ldot": 15, "learn": 24, "least": 25, "left": [4, 10, 15], "len": [4, 15, 26], "less": 4, "lesssim": 24, "let": [1, 12, 13, 18, 21], "lett": [3, 7, 24], "level": [2, 15, 17], "libbla": 13, "libgomp1": 13, "liblapack": 13, "librari": [2, 7], "lifetim": [2, 3, 4, 10, 11, 20, 21, 23, 24], "like": [1, 2, 4, 7, 12, 15, 17, 24], "lim_": 4, "limit": [5, 7, 18, 22], "linalg": [6, 7, 15, 17], "line": [1, 2, 4, 5, 6, 12, 15], "linear": [2, 3, 4, 13, 15, 21], "linewidth": [2, 4, 11, 24], "link": [0, 3, 13], "linux": 13, "list": [4, 6, 7, 9, 10, 13, 17], "listinfo": 11, "littl": [2, 26], "ll": 2, "lo": 20, "load": [2, 4, 10, 17, 19, 24, 26], "loader": 2, "loadtxt": 15, "locat": [1, 4, 6, 19], "lock": 13, "log": [4, 7, 17, 26], "log_level": 15, "loglevel": 4, "long": [7, 23, 25], "longer": 4, "longest": 7, "look": 1, "loop": 13, "lot": 2, "low": [1, 9, 15, 24], "ltc": 25, "lw": 2, "lzf": 4, "m": [0, 7, 10, 24], "m111111": [1, 4, 7, 10], "m191919": [4, 24, 26], "m202020": 10, "m323220": 10, "m_1": 15, "m_2": 15, "m_3": 15, "m_i": 15, "maco": 13, "macroscop": 15, "made": [2, 4, 10, 13, 18], "mai": [1, 4, 6, 7, 10, 11, 12, 13, 15, 17, 18, 19, 21, 22, 23, 26], "mail": [9, 13], "main": [9, 15, 16], "mainli": 0, "maintain": 13, "mainten": [2, 9], "major": 2, "make": [0, 1, 2, 5, 7, 13, 24], "make_r0_averag": 2, "manag": 17, "mandatori": 23, "mani": [2, 4, 6, 7, 15, 16, 23, 26], "manner": 4, "manual": [4, 5, 13, 22], "manuscript": 2, "map": [1, 4, 6], "mar": 3, "mark": 2, "marzari": [3, 24], "mass": [2, 15], "mass_vari": 2, "master": 7, "match": 12, "mater": 24, "materi": [4, 11, 21, 24], "mathbf": [1, 2, 4, 6, 10, 12, 15, 24], "mathcal": [4, 24], "mathrm": [4, 10, 12, 15], "matplotlib": [1, 2, 13], "matric": [7, 13, 15], "matrix": [2, 4, 6, 17, 24, 25], "matter": [3, 20], "mauri": [3, 24], "max": [4, 6, 15, 17], "maximum": [1, 24], "mayb": 15, "md": [2, 4], "mean": [1, 2, 4, 10, 15, 19], "measur": 20, "mechan": 24, "member": 10, "memor": 10, "memori": [2, 4, 9, 15, 17, 19], "merg": 2, "mesh": [1, 2, 5, 6, 7, 16, 18, 21, 22, 23, 24, 26], "mesh_numb": [10, 15], "messag": 11, "met": 2, "method": [2, 7, 10, 15, 17, 21, 23, 24], "methodologi": 17, "metr": 4, "mfp": 10, "mgo": 10, "michel": 3, "micrometr": [4, 10], "min": 4, "mind": 2, "miniconda": 13, "miniforg": 13, "minim": 15, "minimum": 15, "minor": 2, "minu": 17, "minut": 1, "miss": [2, 4], "mistak": 2, "mix": 7, "mizokami": 20, "mk": 1, "mkdir": 13, "mkl": 13, "mkl_num_thread": 13, "mmlp": 17, "modal": 1, "mode": [1, 2, 6, 15, 17, 20, 21, 24], "mode_kappa": [2, 4, 10], "model": [15, 17, 25], "modern": [2, 13], "modif": 13, "modifi": [2, 4, 5, 10], "modul": [16, 22], "month": 3, "more": [1, 2, 4, 7, 12, 13, 15, 17, 19, 21, 23, 24], "most": [2, 4, 7, 15, 21], "mostli": [4, 12], "mount": 13, "mpi": 26, "mspp": 2, "much": [2, 4, 6, 15, 21], "multipl": [4, 7, 12, 13, 21], "multiple_sigma": 2, "multipli": [7, 10], "multithread": [2, 7], "multithreaded_bla": 13, "multithred": 13, "must": [2, 4, 5, 6, 7, 13, 17, 18, 19, 22], "mv": 6, "mxxx": [2, 4, 7, 10, 26], "n": [1, 4, 13, 15, 21, 24, 26], "n_": [4, 24], "n_1": 15, "n_2": [4, 15], "n_3": 15, "n_i": 15, "n_u": 2, "na": 17, "nabla_": 10, "nac": [2, 5, 6, 10, 15, 16, 17, 24, 25], "nac_param": 15, "nacl": [17, 19, 20], "name": [1, 2, 5, 7, 10, 18, 19, 22, 23, 26], "nan_param": 15, "nanobind": [2, 13], "nanotransport": 9, "nat": [3, 24], "nation": 11, "natphi": 3, "natur": [3, 4], "ndarrai": 15, "nearli": 7, "neccesarri": 26, "necessari": [1, 2, 4, 5, 6, 7, 13, 14, 15, 16, 17, 18, 19, 21, 23, 26], "need": [1, 2, 4, 5, 6, 7, 13, 21, 22], "neg": 7, "neglig": [4, 24], "neq": [4, 24], "nest": 13, "net": 11, "network": 7, "new": [2, 11], "next": 7, "nf": 13, "nicola": 3, "nint": 15, "node": [7, 26], "nois": 21, "non": [2, 7, 13, 16, 17, 19, 25], "nonac": 16, "none": [4, 6, 17], "normal": [1, 4, 7, 15], "normali": 4, "notat": 1, "note": [4, 5, 6, 13, 22, 24], "notebook": 15, "noth": 1, "notifi": 9, "now": [2, 15], "np": [4, 7, 10, 12, 15, 24], "nu": 2, "nucl": 24, "null": 7, "num": [7, 19, 26], "num_atom": 12, "num_atoms_in_primitive_cel": 15, "num_atoms_in_supercel": [12, 15], "num_patom": 4, "num_satom": 4, "num_supercel": [12, 15], "number": [1, 2, 3, 4, 5, 6, 7, 13, 15, 17, 18, 19, 21, 22, 23, 24, 26], "number_of_pairs_in_cutoff": 6, "numer": [4, 7], "numpag": 3, "numpi": [2, 4, 6, 10, 12, 13, 15, 17], "o": [5, 6, 7, 10, 13, 14, 16, 24, 26], "observ": 21, "obtain": [2, 4, 5, 6, 7, 10, 11, 15, 17, 18, 21, 22, 23, 24, 25, 26], "occur": 2, "oct": 3, "off": [1, 2, 4, 6], "often": [1, 4, 13], "ok": [7, 21], "old": [2, 13], "omega": [1, 4, 12, 24], "omega_": [1, 2, 4, 10, 12], "omega_0": 1, "omit": 6, "onc": [6, 7, 15, 16, 17, 23, 26], "one": [1, 2, 4, 5, 6, 7, 13, 15, 16, 17, 18, 22], "ones": 13, "onli": [1, 2, 6, 7, 12, 13, 15, 17, 18, 24], "open": [3, 11, 20, 26], "openblas_num_thread": 13, "openmp": [2, 17], "oper": [4, 11, 15, 16, 24], "opt": [2, 6, 19], "optim": 17, "option": [2, 5, 6, 7, 10, 12, 13, 14, 16, 17, 18, 21, 22, 23, 24, 26], "optpars": 2, "order": [2, 5, 6, 7, 12, 14, 17, 18, 21, 22, 23, 24, 25], "ordin": [4, 10], "org": [1, 3, 4, 13], "orig": 6, "origin": 1, "orrd": 1, "other": [1, 2, 4, 6, 7, 13, 14, 21, 24, 25], "otherwis": [2, 4, 15], "otim": [1, 10], "our": [6, 15, 21], "out": [2, 4, 6, 9, 10, 15, 18, 22, 24], "outer": [1, 10, 13, 15], "output": [1, 2, 4, 5, 6, 13, 16, 17, 19, 24], "over": [2, 4, 7, 10, 15, 16, 24, 26], "overestim": [2, 21], "overhead": [4, 26], "overrid": 2, "overwrit": [4, 6], "overwritten": 4, "oxford": 24, "p": [1, 4, 12, 24], "p3yaml": 6, "p_": [1, 2, 4, 10], "pa": [2, 6, 12, 17, 18, 19, 23], "packag": [2, 5, 7, 8, 18], "page": [0, 3, 4, 7, 13, 24], "pair": [2, 15], "pair_dist": 6, "paper": [4, 6, 11, 17, 24], "parallel": 13, "parallelepip": 15, "param": [2, 15, 17], "paramet": [2, 5, 16, 19, 21, 22, 25], "pars": [6, 12], "parse_born": 15, "parser": [2, 5, 15, 18, 22], "part": [2, 7, 10, 11, 12, 13, 15, 21, 26], "partial": 6, "particl": [4, 24], "pass": [1, 6, 17], "past": 10, "path": [1, 2, 4], "paticular": 2, "pattern": 15, "pbe": [7, 26], "pbesol": [1, 4, 6, 7, 8, 24], "pe": 26, "peierl": 24, "peopl": 21, "percent": 17, "perfect": 4, "perform": [2, 6, 7, 13, 15, 17, 19, 23, 25], "period": 22, "permut": 2, "ph": [2, 4, 6, 7, 17], "ph000": 19, "ph0000": 19, "ph3": [10, 15], "ph3yml": 15, "phi_": [2, 4, 6, 10, 12], "phon3pi": 2, "phono": 9, "phono3pi": [2, 4, 7, 8, 10, 12, 14, 17, 19, 20, 21, 24, 25, 26], "phono3py_disp": [1, 2, 4, 10, 14, 15, 16, 17, 18, 19, 21, 23], "phono3py_disp_dimfc2": 15, "phono3py_disp_rd": 19, "phono3py_displ": 23, "phono3py_mlp_eval_dataset": 17, "phono3py_param": [4, 17], "phono3py_xxx": 16, "phono3py_yaml": [6, 15], "phono3pyyaml": [6, 15], "phono3y_param": 4, "phonon": [2, 3, 5, 9, 10, 11, 12, 18, 21, 22, 23, 24, 25, 26], "phonon3": 15, "phonon_dataset": 15, "phonon_forc": 15, "phonon_supercell_matrix": [2, 15], "phonon_supercells_with_displac": 15, "phonon_tp": 4, "phonondb": 11, "phonopi": [2, 3, 4, 5, 8, 9, 11, 12, 13, 15, 17, 18, 20, 22, 23], "phonopyatom": 15, "phoonon": 4, "phy": [3, 4, 7, 17, 20, 24], "physic": [1, 2, 3, 4, 10, 11, 15, 21], "physrevb": 3, "physrevlett": 3, "physrevx": 3, "physta": 9, "pi": [4, 10], "pick": 1, "pico": 10, "piec": [4, 7, 26], "pinv": [6, 7, 15, 17], "pip": [13, 19], "pipelin": 4, "pitfal": 13, "place": [2, 17], "plain": 10, "plan": 2, "plane": [1, 21], "pleas": [3, 4, 9, 11, 13, 16, 17], "plot": [1, 2, 7, 9, 21, 24], "plu": 17, "pmatrix": [12, 15], "pmlp": 17, "png": 1, "point": [1, 2, 7, 12, 21, 22, 23, 26], "polar": 5, "polymorph": 20, "polynomi": 17, "popul": [4, 24], "popular": 7, "poscar": [2, 4, 6, 12, 14, 15, 17, 19, 23, 24], "poscar_fc2": [4, 23], "posit": [2, 7, 17], "possibl": [2, 5, 13, 21], "possibli": 21, "potenti": [13, 21], "pp": [2, 7, 10], "pr": 2, "practic": [15, 24], "prb": 11, "pre": [2, 22], "predict": 24, "prefer": 4, "prefix": [2, 6], "prepar": [2, 11, 14, 15, 22], "present": [1, 7, 19, 21], "previou": [2, 10, 21], "previous": 2, "primari": 2, "primit": [1, 2, 6, 7, 12, 15, 17, 22, 24, 25], "primitive_ax": 2, "primitive_matrix": [2, 4, 15], "princip": 4, "principl": [9, 15, 20, 25], "print": [6, 15, 23, 26], "printf": [23, 26], "probabl": [2, 7, 13, 18], "problem": [2, 23], "procedur": [2, 7, 17, 23], "process": [4, 13, 15, 17], "produce_fc": 15, "produce_fc3": 15, "product": [1, 4, 10], "program": 5, "project": [3, 9], "propag": 24, "proper": [4, 15, 18], "properli": [13, 15], "properti": [2, 4, 5, 7, 10, 11, 15, 18, 25], "provid": [2, 4, 7, 15, 16, 17, 24, 25], "pseudo": 24, "publish": 3, "pure": 4, "purpos": [4, 15], "push": 0, "put": [2, 4], "pw": [4, 11, 14], "pwscf": [2, 8], "py": [0, 2, 7, 8, 9, 13, 26], "pydocstyl": 2, "pypi": [2, 17], "pypolymlp": [2, 4], "pypolymlpparam": 17, "pyproject": [2, 13], "python": [0, 2, 6, 7, 11, 13, 15, 16, 17, 26], "python3": 2, "pythonpath": 13, "pyyaml": 13, "q": [1, 2, 6, 12, 21, 23, 24, 26], "q_direct": 2, "q_triplet": 4, "qe": [1, 11, 14, 18], "qpoint": [4, 10], "qsub": 26, "qualiti": 4, "quantiti": 19, "quantum": [4, 14, 24], "question": 11, "queue": 26, "quit": 26, "r": [0, 4, 6], "race": 2, "rai": 20, "ran": 1, "randan": [4, 6], "random": 2, "random_displac": 19, "random_displacements_fc2": 19, "random_se": 19, "randomli": 2, "rang": [1, 4, 6, 15, 24, 25, 26], "rare": 2, "rate": 4, "rather": 1, "ratio": 6, "rd": [2, 17, 19], "re": [2, 21, 26], "read": [1, 2, 5, 6, 7, 12, 15, 16, 17, 18, 19, 22, 23, 24, 26], "read_crystal_structur": 15, "read_gamma": [2, 26], "readabl": 2, "reader": 24, "readi": 15, "reaem": 2, "real": [2, 7, 11, 12], "realist": 7, "reason": [6, 26], "receipt": [2, 13], "recent": 18, "recip": 13, "reciproc": [2, 6, 10, 15, 21], "recogn": 4, "recommend": [1, 4, 5, 6, 7, 10, 13, 15, 17, 26], "reconsid": 21, "record": 15, "recov": [2, 4], "red": 7, "reduc": [4, 6, 7, 10, 17, 21], "reduct": [2, 4], "redund": [2, 15], "ref": 22, "refactor": 2, "refer": [4, 6, 17, 24], "regim": 24, "region": 1, "regress": 17, "rel": 2, "relat": [2, 4, 7, 9, 11, 18, 25], "relax": [4, 5, 10, 11, 15, 22], "releas": [2, 13], "relev": [17, 24], "reli": [7, 13], "remain": [17, 24], "remov": [2, 4, 6, 13], "renam": [2, 4, 19, 21], "renew": 2, "renorm": 21, "repeat": 7, "replac": [2, 4, 5, 6, 16], "report": [11, 24], "repositori": 0, "repres": [4, 17], "reproduc": 21, "repump": 24, "requir": [2, 4, 6, 7, 13, 15, 16, 19, 21, 23, 25], "research": 17, "reserv": 17, "reshap": [12, 15], "residu": [2, 4], "resolut": 1, "resourc": [6, 15, 17], "respect": [1, 2, 4, 5, 6, 12, 14, 15, 17, 21, 22], "restart": 13, "result": [1, 2, 4, 7, 12, 17, 18, 22, 24, 26], "reus": 17, "rev": [3, 4, 7, 20, 24], "revers": 10, "review": [3, 17], "rewritten": 2, "right": [4, 10, 15], "rightarrow": [4, 21], "riper": 22, "rm": [0, 24], "rmse": 17, "robust": 5, "roughli": [1, 4, 15], "routin": 13, "rst": 0, "rsync": 0, "rta": [1, 2, 4, 7, 10, 21, 26], "rule": 4, "run": [1, 2, 4, 7, 10, 13, 15, 17, 18, 19, 23, 26], "run_thermal_conduct": 15, "runcry17": 5, "runngin": 10, "ry": 14, "s41567": 3, "sacrific": 6, "safer": 7, "same": [2, 4, 5, 6, 8, 10, 12, 13, 14, 15, 16, 17, 18, 19, 22, 23, 24], "sampl": [1, 2, 7, 10, 21, 24], "sampli": 4, "satisfact": 1, "satoshi": 20, "satur": 1, "save": [1, 2, 6, 7, 15, 17, 26], "savetxt": 12, "scale": 7, "scaled_posit": 15, "scarifi": 4, "scatter": [2, 5, 10, 20], "scf": 22, "scfconv": 22, "scheme": 4, "scienc": 11, "scikit": [2, 13], "scipi": [1, 13], "script": [1, 2, 4, 9], "sdx": 4, "search": [2, 4, 15], "second": [1, 4, 5, 10, 12, 15, 21, 22, 23, 24, 25], "second_atom": 6, "secondari": 2, "section": [4, 7, 10, 17], "sed": [6, 26], "see": [1, 2, 4, 5, 6, 7, 10, 11, 12, 13, 15, 16, 18, 22, 24, 26], "seed": 19, "seem": [1, 21], "seismic": 1, "seitz": 4, "seko": 17, "sekocha": 17, "select": [4, 6, 7, 17], "self": [2, 10, 11, 12, 21], "semi": 2, "semiconductor": 9, "send": 7, "separ": [1, 4, 17, 23], "seprat": 4, "sequenti": [4, 23], "seri": [23, 24], "set": [0, 1, 2, 5, 6, 7, 12, 13, 15, 17, 18, 21, 23, 25, 26], "setup": [2, 7, 13], "seventh": 1, "sever": 4, "sh": 26, "shape": [2, 4, 10, 12, 15], "shell": 13, "shin": 4, "short": 26, "shortcut": [4, 19], "shorter": [6, 15], "should": [4, 5, 6, 7, 9, 10, 13, 21, 22, 26], "show": [1, 2, 4, 6, 7, 10, 21, 24], "shown": [2, 4, 6, 7, 10, 12, 13, 15, 18, 25, 26], "si": [1, 2, 4, 5, 7, 8, 18, 21, 22, 24, 26], "side": [1, 2], "sigma": [2, 7, 21, 23], "sigma_": 4, "sigma_cutoff": 2, "sigma_cutoff_width": 2, "sign": 7, "significantli": 7, "silicon": [2, 8], "sim": 4, "simga": [2, 4], "similar": [2, 4, 7, 12, 15, 19, 25], "similarli": [2, 4, 7, 16, 19, 26], "simoncelli": [3, 24], "simpl": [2, 4], "simpli": [4, 6, 7, 13, 15], "simultan": [2, 4, 17], "sinc": [1, 4, 6, 7, 21, 23, 26], "singl": [1, 4, 10, 26], "sio2": 20, "site": [2, 5, 18, 22], "size": [2, 4, 6, 7, 19, 23], "skelton": [2, 9], "slightli": [2, 4, 10], "slower": [2, 7], "small": [2, 4, 5, 7, 21, 22], "smaller": [1, 2, 4, 7, 11, 15, 24], "smallest": 4, "smear": [2, 4, 7, 10, 21, 23], "smrt": 10, "snapshot": 17, "snippet": 15, "so": [2, 4, 5, 6, 7, 12, 13, 15, 19, 22, 26], "soc": [20, 24], "societi": 3, "softwar": 11, "solid": [3, 24], "solut": [2, 4, 9, 11], "solv": [7, 24], "solver": 4, "some": [1, 2, 6, 10, 15, 16, 21, 26], "someth": 13, "sometim": [4, 6], "sort": 6, "sourc": 2, "sourceforg": 11, "sp": [2, 17, 19], "space": [2, 6, 7, 10, 12, 15, 19, 21], "spacegroup": [6, 17], "spars": 7, "sparse_dot_mkl": 4, "sparser": 7, "special": [4, 13, 14], "specif": [4, 10, 13, 17, 24], "specifi": [1, 2, 4, 5, 6, 7, 10, 14, 15, 17, 18, 19, 21, 22, 24, 26], "spectral": [2, 11, 25], "spectrum": [2, 4], "spglib": [2, 13, 17], "sphinx": 0, "split": [17, 26], "sqrt": 15, "stabl": [4, 7], "standard": [4, 13, 17], "star": 10, "start": [1, 7, 12, 17, 21], "state": [11, 12], "std": [6, 26], "step": [1, 5, 6, 15, 18, 23, 25], "still": 4, "store": [2, 4, 7, 12, 14, 15, 17, 19, 23, 24, 26], "store_dense_gp_map": [2, 10], "store_dense_svec": 2, "stp": [2, 7], "strage": 2, "straightforward": [7, 17], "strategi": [3, 20], "strengh": 2, "strength": [2, 4, 15, 21], "strict": 13, "string": [16, 17], "strongli": [4, 21], "structur": [1, 2, 4, 6, 12, 16, 17, 18, 19, 21, 22], "studi": 22, "style": [2, 9], "subdirectori": 22, "subsequ": 17, "subtract": [2, 4], "sudo": 13, "suffer": 12, "suffic": 21, "suitabl": 17, "sum": [1, 2, 4, 10], "sum_": [1, 2, 4, 10, 24], "sum_j": 4, "summar": [11, 14], "summari": [6, 7, 17], "summat": 4, "supecel": 19, "supercel": [2, 5, 11, 12, 17, 18, 19, 21, 22, 23, 25], "supercell_fc2": [5, 22], "supercell_matrix": [2, 15], "supercell_out": 4, "supercells_with_displac": 15, "superimpos": 1, "support": [2, 4, 9, 11, 13, 15, 17, 26], "suppos": [4, 6, 7, 23, 26], "suresh": 24, "switch": [1, 7], "sx": 4, "sxxx": 10, "sy": 26, "sym": [2, 4, 6, 16, 22], "symbol": 15, "symfc": [2, 17, 19], "symmetr": [4, 5, 7, 10, 15, 16, 17, 18, 21, 22, 23, 24], "symmetri": [1, 2, 5, 6, 10, 15, 17, 18, 19, 21, 22, 23, 24], "symmetrize_fc2": 4, "symmetrize_fc3": 4, "system": [2, 4, 5, 7, 13, 14, 17, 26], "systemat": [4, 19], "t": [2, 7, 10, 13, 16, 17, 24], "tabl": [4, 6], "tadano": [3, 20], "tag": 2, "tail": 4, "take": [1, 7, 23], "taken": 24, "tamura": 4, "tanaka": [3, 20], "tar": 17, "task": 17, "tau": [10, 24], "tau_": [1, 10], "tc_la2zr2o7": 24, "techniqu": 15, "tee": [1, 6], "tell": 21, "temp": 7, "temp_index": 4, "temperatur": [2, 7, 24], "tempertur": 4, "templat": 5, "template3": 5, "ten": 23, "tend": 15, "tensor": [4, 10, 15, 24], "term": [2, 16, 17, 19, 24, 25], "termin": 15, "ternari": 17, "terumasa": [3, 20], "test": [2, 4, 5, 9, 17, 22], "tetrahedron": [2, 7, 21, 23, 24], "text": [1, 2, 4, 6, 7, 10, 14, 21], "than": [1, 2, 4, 6, 7, 11, 15, 21, 23, 24], "thei": [1, 2, 4, 5, 6, 7, 15, 18, 21, 22, 23, 26], "them": [4, 6, 7, 15, 25, 26], "theoret": 11, "theori": [3, 21, 24], "therefor": [1, 2, 4, 5, 6, 7, 12, 15, 18, 21, 22, 26], "therein": 24, "thermal": [2, 3, 4, 5, 6, 7, 9, 10, 11, 18, 19, 20, 22, 23, 24, 25, 26], "thi": [0, 1, 2, 4, 5, 6, 7, 10, 11, 12, 13, 15, 16, 17, 18, 19, 21, 22, 23, 24, 26], "thing": 21, "third": [2, 4, 5, 6, 12, 15, 21, 22, 23, 25], "thm": [2, 21, 23], "those": [1, 2, 4, 6, 7, 10, 12, 13, 16, 17, 18, 21, 26], "though": [4, 6, 7, 15, 26], "thread": 17, "three": [1, 4, 6, 10, 12, 21, 25], "threshold": 1, "through": [7, 15, 16], "thu": [2, 24], "thz": [1, 4, 10, 12, 21], "time": [1, 2, 4, 5, 7, 10, 11, 13, 15, 17, 19, 21, 22, 23, 26], "titl": 3, "tmax": 24, "tmin": 24, "toctre": 0, "togeth": [1, 2, 4, 6, 7, 21], "togo": [3, 11, 17, 20], "tolde": 5, "toml": [2, 13], "too": [2, 15], "tool": 2, "top": 0, "total": [7, 17, 24], "tprop": 4, "train": 17, "transform": [2, 4, 15, 21, 26], "translat": [2, 4, 6], "translation": 4, "transport": [4, 9, 11, 20], "treat": [2, 7, 24], "treatment": [2, 4], "tri": [4, 13], "trigger": 2, "triplet": [2, 4, 6, 12], "triplt": 4, "triptl": 4, "trivial": [17, 21], "true": [1, 2, 6, 10, 12, 15], "try": [2, 6, 15], "tstep": 24, "tsutsui": 20, "tsym": 2, "tune": 2, "tunnel": 24, "turbomol": [2, 11, 14], "twice": [1, 17, 21], "two": [4, 5, 6, 7, 12, 13, 16, 17, 20, 21], "tx": 4, "txt": [2, 13], "txxx": 4, "type": [1, 2, 4, 12, 15, 16], "typehint": 2, "u": [1, 4, 12, 13], "ultra": 24, "ultralow": [4, 24], "umklapp": 4, "unchang": 24, "under": [1, 2, 4, 9, 15, 16, 23], "underestim": 21, "understand": 4, "understood": 1, "unifi": 3, "uniform": [4, 16, 21], "uniq": 6, "uniqu": [1, 4, 15], "unit": [1, 2, 4, 5, 6, 10, 12, 15, 17, 18, 21, 22, 25], "unitcel": [4, 6, 12, 14, 15, 17, 19, 23], "universitat": 9, "unless": [4, 18, 26], "unnecessari": [4, 7, 13, 15], "unspecifi": [4, 16], "until": 10, "up": [1, 2, 15, 17], "updat": [0, 2, 4], "upper": 6, "url": 3, "us": [2, 3, 5, 6, 8, 9, 11, 12, 14, 16, 18, 19, 21, 22, 23, 25, 26], "usabl": [2, 4, 15, 19], "usag": [2, 4, 10, 16, 17, 21, 26], "use_grg": 15, "use_mkl": 4, "user": [1, 2, 9, 11, 13, 15, 25], "usr": [6, 26], "usual": [0, 2, 4, 10, 13, 15, 21, 23, 24], "v": [1, 4, 6, 10, 17, 19, 24], "v1": 2, "v2": [2, 16], "v3": 2, "v_0": [1, 10], "v_g": 4, "val": [4, 6], "valid": 5, "valu": [1, 2, 4, 6, 7, 10, 11, 21], "varepsilon": 4, "variabl": [13, 15], "varianc": 2, "vasp": [2, 6, 8, 11, 14, 15, 17, 19], "vasprun": [2, 4, 6, 17, 19, 23], "vasprun_xml": [17, 19], "vassen": 24, "vector": [1, 4, 15, 17], "veloc": [1, 2, 4, 10, 24], "veri": [2, 4, 6, 7, 13, 19, 21, 23], "version": [1, 4, 10, 17], "via": [9, 15, 19], "virtual": 13, "visit": 11, "volum": [1, 3, 21, 24], "vvv": 13, "w": [1, 7, 10, 24], "wa": [1, 2, 6, 10, 13, 15, 17, 19], "wai": [2, 4, 7, 9, 13, 15, 16, 23], "wan": 24, "want": [4, 6, 9, 10, 12, 15, 23], "watch": [4, 6, 10, 17], "wave": [4, 21, 24], "wavepacket": 24, "wavevector": 24, "wc": 6, "we": [1, 4, 5, 6, 7, 15, 21, 22, 24, 25], "weak": 4, "weaker": 21, "web": [0, 4, 5, 18, 22], "weight": [11, 12], "well": [7, 24], "were": [2, 6, 7, 10, 15, 17, 19], "wgp": [2, 7, 23, 26], "what": [5, 12, 22], "whcih": 2, "when": [1, 2, 4, 5, 6, 7, 10, 12, 13, 15, 16, 17, 18, 19, 21, 22, 23, 25], "whenev": 4, "where": [1, 2, 4, 7, 10, 15, 18, 19, 23, 24, 25], "wherea": 15, "whether": [6, 21], "which": [1, 2, 3, 4, 6, 7, 13, 15, 17, 19, 23, 24, 25, 26], "while": [17, 24], "who": 2, "whose": [2, 7], "width": [10, 21, 23, 24], "wigner": 11, "wigner_la2zr2o7": 24, "wihtout": 2, "within": [4, 21], "without": [0, 1, 2, 4, 6, 7, 14, 21, 23], "work": [1, 2, 4, 13, 15, 16, 25, 26], "workflow": 15, "workload": [4, 7], "wrapper": [7, 13], "write": [2, 6, 7, 10, 12, 23, 24, 26], "write_detailed_gamma": 2, "write_fc3_dat": 2, "write_gamma": [2, 12, 26], "write_gamma_detail": [2, 12], "write_grid_address": 2, "write_triplet": 2, "written": [2, 4, 6, 7, 8, 10, 12, 13, 15, 17], "wrong": [2, 13], "wrongli": 2, "www": [3, 13], "x": [1, 2, 3, 4, 6, 7, 10, 15, 17, 20, 24], "x86": 13, "xml": [2, 4, 6, 17, 19, 23], "xvfa": 17, "xx": [1, 7, 10, 17, 24], "xxx": [2, 4, 5, 18], "xxxxx": [2, 4, 5, 6, 23], "xxy": 15, "xy": [1, 7, 10, 24], "xyx": [15, 17], "xyz": 6, "xz": [1, 7, 10, 17, 24], "xzy": 6, "y": 1, "yaml": [1, 2, 4, 5, 7, 10, 14, 15, 16, 17, 18, 21, 22, 23, 26], "yang": 24, "year": 3, "yet": [2, 8], "yield": 24, "you": [3, 4, 10, 12, 13, 22, 23], "your": [1, 12, 13], "your_shel": 13, "yxx": 15, "yxz": 6, "yy": [1, 7, 10, 15, 24], "yz": [1, 7, 10, 24], "zero": [2, 4, 6, 7, 10], "zhang": 24, "zone": [2, 3, 7, 10, 20, 23, 24], "zr": 24, "zsh": [18, 26], "zyi": 17, "zz": [1, 6, 7, 10, 17, 24], "zzz": 17}, "titles": ["How to write phono3py documentation", "Auxiliary tools", "Change Log", "How to cite phono3py", "Command options / Setting tags", "CRYSTAL &amp; phono3py calculation", "Force constants calculation with cutoff pair-distance", "Direct solution of linearized phonon Boltzmann equation", "Examples", "External tools", "How to read the results stored in hdf5 files", "Welcome to phono3py", "Input / Output files", "Installation", "Interfaces to calculators", "Phono3py API", "phono3py-load command", "Force constants calculation using pypolymlp (machine learning potential)", "Quantum ESPRESSO (pw) &amp; phono3py calculation", "Force constants calculation with randan displacements of atoms", "References", "Tips", "TURBOMOLE &amp; phono3py calculation", "VASP &amp; phono3py calculation", "Solution of the Wigner transport equation", "Workflow", "Workload distribution"], "titleterms": {"0": 2, "1": [2, 17], "10": 2, "11": 2, "12": 2, "13": 2, "14": 2, "15": 2, "16": 2, "17": 2, "18": 2, "19": 2, "2": 2, "20": 2, "2015": 2, "2016": 2, "2017": 2, "2018": 2, "2019": 2, "2020": 2, "2021": 2, "2022": 2, "2023": 2, "2024": 2, "21": 2, "22": 2, "23": 2, "24": 2, "25": 2, "26": 2, "27": 2, "28": 2, "29": 2, "2nd": 15, "3": [2, 17], "30": 2, "31": 2, "3rd": [4, 15], "3x3": 15, "4": [2, 17], "5": [2, 17], "6": [2, 17], "7": [2, 17], "8": 2, "9": 2, "A": [6, 21, 26], "One": 15, "acknowledg": 11, "address": 10, "alm": 4, "aln": 6, "amplitud": 4, "analyt": [4, 15], "api": 15, "approxim": 24, "apr": 2, "atom": [19, 21], "aug": 2, "automat": 13, "auxiliari": 1, "av": 4, "ave_pp": 10, "averag": [1, 20], "ax": 4, "band": 4, "band_indic": 4, "behavior": 14, "bi": 4, "bla": 13, "bmfp": 4, "boltzmann": [4, 7], "boundari": 4, "boundary_mfp": [4, 10], "br": 4, "brillouin": [4, 21], "bterta": 4, "build": 13, "c": [4, 13], "calc": 4, "calcul": [4, 5, 6, 14, 15, 17, 18, 19, 22, 23], "cell": [4, 14], "cell_filenam": 4, "cf": 4, "cf2": 4, "cf3": 4, "cfc": 4, "cfz": 4, "chang": 2, "check": 21, "choic": 7, "citat": 3, "cite": 3, "class": [4, 15], "cmake": 13, "cmap": 1, "code": 13, "collect": 9, "collis": 7, "command": [4, 16, 19], "compact": 4, "compact_fc": 4, "compat": 21, "compil": 0, "compress": 4, "comput": 24, "conda": 13, "conduct": [1, 15, 21], "configur": [4, 13], "const": 4, "const_ave_pp": 4, "constant": [4, 6, 15, 17, 19, 21], "contributor": 11, "control": 13, "conveni": 26, "correct": [4, 15], "correspond": 10, "cost": 24, "creat": [4, 6, 14, 19], "create_displac": 4, "creation": 4, "crystal": [4, 5, 15], "cumul": 1, "cutff": 6, "cutoff": [1, 4, 6, 7, 19, 20], "cutoff_fc3_dist": 4, "cutoff_pair_dist": 4, "cv": 1, "d": 4, "dat": 12, "dataset": [15, 17], "dec": 2, "default": [4, 14], "densiti": [1, 4, 20], "detail": [4, 10], "develop": [13, 17], "diagon": 7, "differ": 15, "dim": 4, "dim_fc2": 4, "dimens": 15, "direct": [3, 4, 7, 19], "displac": [4, 6, 14, 15, 17, 19, 20, 21], "displacement_dist": 4, "distanc": [4, 6, 14, 19, 21], "distribut": [1, 4, 7, 26], "do": [1, 26], "document": 0, "dr": 1, "energi": [4, 20], "equat": [3, 4, 7, 24], "espresso": 18, "event": 4, "exact": 24, "exampl": 8, "experiment": 15, "extern": 9, "extract": 6, "fc": [4, 15], "fc2": [4, 12], "fc3": [4, 12, 19], "fc_calcul": 4, "fc_calculator_opt": 4, "fc_symmetri": 4, "feb": 2, "file": [0, 4, 6, 10, 12, 14, 21], "fmax": 1, "forc": [4, 6, 15, 17, 19, 21], "forces_fc2": [12, 19], "forces_fc3": [6, 12, 19], "format": 21, "formul": 4, "freq": 4, "frequenc": [4, 10], "from": [4, 6, 13], "fs2f2": 4, "full": 4, "full_pp": 4, "function": [4, 20], "ga": 4, "gamma": [1, 4, 10, 12], "gamma_detail": 12, "gamma_isotop": 10, "gcc": 13, "gener": [1, 15, 19], "gp": 4, "grid": [4, 10, 15], "grid_address": 4, "grid_point": 4, "group_veloc": 10, "gruneisen": 4, "gv": 1, "gv_by_gv": 10, "hdf5": [4, 10, 12], "heat_capac": 10, "how": [0, 1, 3, 7, 10, 24, 26], "i": [4, 6], "id": 6, "imag_self_energi": 4, "imaginari": 4, "import": 21, "index": 10, "indic": 4, "input": [4, 12], "instal": 13, "instruct": 13, "integ": 15, "integr": 4, "interact": [6, 7, 15, 20], "interfac": [4, 7, 14], "intermedi": 12, "invers": 7, "io": 4, "ise": 4, "isotop": 4, "its": 13, "jan": 2, "jdo": [4, 12], "joint": [4, 20], "joint_do": 4, "jul": 2, "jun": 2, "june": 2, "kaccum": 1, "kappa": [10, 12], "kappa_unit_convers": 10, "kdeplot": 1, "kinet": 9, "know": 10, "lapack": [7, 13], "latest": 13, "lattic": [1, 15, 21], "lbte": [3, 4], "lda": 6, "learn": 17, "librari": [10, 13], "licens": 11, "lifetim": 1, "linear": 7, "linewidth": 12, "link": 7, "list": 11, "load": [7, 15, 16], "log": 2, "machin": 17, "macro": 13, "magmom": 4, "magnet": 4, "mai": 2, "mail": 11, "make": 6, "manag": 13, "mar": 2, "mass": 4, "mass_vari": 4, "matrix": [7, 15], "memori": 7, "mesh": [4, 10], "mesh_numb": 4, "method": 4, "mfp": [1, 4], "mkl": 7, "mlp": 17, "mode": [4, 10], "model": 9, "moment": 4, "multithread": 13, "mv": 4, "n_u": 4, "nac": 4, "name": [4, 14], "nbin": 1, "netlib": 13, "non": [4, 15], "norm": 1, "nov": 2, "nsp": 1, "ntest": 17, "ntrain": 17, "nu": 4, "num": 4, "num_frequency_point": 4, "number": 10, "numer": 21, "numpi": 7, "o": 4, "oct": 2, "onli": 4, "openbla": [7, 13], "openmp": 13, "opt": 4, "option": [1, 4, 19], "order": [4, 15], "output": 12, "pa": 4, "packag": 13, "pair": [4, 6, 19, 20], "param": 4, "paramet": [4, 7, 15, 17], "part": 4, "pbe": 6, "phono3pi": [0, 1, 3, 5, 6, 9, 11, 13, 15, 16, 18, 22, 23], "phono3py_disp": [6, 12], "phono3py_param": 19, "phonon": [1, 4, 6, 7, 15, 20], "phonopi": 21, "physic": 14, "pitch": 4, "point": [4, 10, 15], "potenti": 17, "power": 9, "pp": 4, "pqj": 1, "practic": 21, "prepar": 17, "primit": 4, "primitive_ax": 4, "properti": 1, "provid": 13, "pseudo": 7, "publish": 0, "pw": 18, "pypolymlp": 17, "python": 10, "q": [4, 10, 15], "q_direct": 4, "qe": 4, "qualiti": 21, "quantum": 18, "randan": 19, "random": [4, 17, 19], "random_displac": 4, "random_displacements_fc2": 4, "random_se": 4, "ratio": 1, "rd": 4, "read": [4, 10], "read_fc2": 4, "read_fc3": 4, "read_gamma": 4, "read_phonon": 4, "read_pp": 4, "real": 4, "real_self_energi": 4, "reciproc": 4, "refer": 20, "regular": 15, "relat": [1, 19], "requir": 17, "result": [10, 21], "review": 20, "rse": 4, "rta": 24, "run": 6, "sampl": [4, 15], "save": 4, "scalar": 1, "scatter": [4, 24], "scattering_event_class": 4, "scipi": 7, "script": [6, 26], "search": 13, "seed": 4, "self": [4, 20], "sep": 2, "set": 4, "shoot": 13, "si": 6, "sigma": 4, "sigma_cutoff_width": 4, "simpl": 12, "singl": 13, "solut": [3, 7, 24], "solv": 4, "solver": 7, "sourc": [0, 13], "sp": 4, "space": 4, "special": 6, "specif": 14, "spectral": [4, 20], "spectral_funct": 4, "spf": 4, "state": [4, 20], "step": 17, "store": 10, "stp": 4, "strength": [7, 20], "structur": 15, "summat": 21, "supercel": [4, 6, 15], "symfc": 4, "symmetri": 4, "systemat": 17, "t": 4, "tag": 4, "tau": 1, "temperatur": [1, 4, 10], "tensor": 1, "term": [4, 15], "test": 6, "tetrahedron": 4, "text": 12, "thermal": [1, 15, 21], "thm": 4, "thread": 13, "three": 15, "tip": 21, "tmax": 4, "tmin": 4, "tool": [1, 9], "trace": 1, "transport": [3, 24], "treatment": 24, "troubl": 13, "true": 4, "tstep": 4, "turbomol": [4, 22], "ubuntu": 13, "unit": 14, "us": [1, 4, 7, 10, 13, 15, 17, 24], "usag": [6, 7], "use_ave_pp": 4, "util": 4, "valu": 15, "varianc": 4, "vasp": 23, "version": [2, 13], "via": 7, "wai": 21, "weight": [4, 10], "welcom": 11, "wgp": 4, "what": 6, "wigner": [3, 4, 24], "work": 7, "workflow": [5, 17, 18, 22, 23, 25], "workload": 26, "write": [0, 4], "write_gamma": 4, "write_gamma_detail": 4, "write_phonon": 4, "write_pp": 4, "wte": 24, "xmax": 1, "yaml": [6, 12, 19], "ymax": 1, "zmax": 1, "zone": [4, 21]}})
\ No newline at end of file
+Search.setIndex({"alltitles": {"--alm": [[4, "alm"]], "--amplitude (DISPLACEMENT_DISTANCE)": [[4, "amplitude-displacement-distance"]], "--ave-pp (USE_AVE_PP = .TRUE.)": [[4, "ave-pp-use-ave-pp-true"]], "--average": [[1, "average"]], "--bi (BAND_INDICES)": [[4, "bi-band-indices"]], "--boundary-mfp, --bmfp (BOUNDARY_MFP)": [[4, "boundary-mfp-bmfp-boundary-mfp"]], "--br (BTERTA = .TRUE.)": [[4, "br-bterta-true"]], "--cf2 (command option only)": [[4, "cf2-command-option-only"]], "--cf3 (command option only)": [[4, "cf3-command-option-only"]], "--cf3-file (command option only)": [[4, "cf3-file-command-option-only"]], "--cfc or --compact-fc (COMPACT_FC = .TRUE.)": [[4, "cfc-or-compact-fc-compact-fc-true"]], "--cfs or --create-force-sets (command option only)": [[4, "cfs-or-create-force-sets-command-option-only"]], "--cfz (command option only)": [[4, "cfz-command-option-only"]], "--cmap": [[1, "cmap"]], "--const-ave-pp (CONST_AVE_PP = .TRUE.)": [[4, "const-ave-pp-const-ave-pp-true"]], "--crystal (CALCULATOR = CRYSTAL)": [[4, "crystal-calculator-crystal"]], "--cutoff, --fmax": [[1, "cutoff-fmax"]], "--cutoff-fc3 or --cutoff-fc3-distance (CUTOFF_FC3_DISTANCE)": [[4, "cutoff-fc3-or-cutoff-fc3-distance-cutoff-fc3-distance"]], "--cutoff-pair or --cutoff-pair-distance (CUTOFF_PAIR_DISTANCE)": [[4, "cutoff-pair-or-cutoff-pair-distance-cutoff-pair-distance"]], "--cv": [[1, "cv"]], "--dim (DIM)": [[4, "dim-dim"]], "--dim-fc2 (DIM_FC2)": [[4, "dim-fc2-dim-fc2"]], "--dos": [[1, "dos"]], "--dr, --density-ratio": [[1, "dr-density-ratio"]], "--fc-calc, --fc-calculator (FC_CALCULATOR)": [[4, "fc-calc-fc-calculator-fc-calculator"]], "--fc-calc-opt, --fc-calculator-options (FC_CALCULATOR_OPTIONS)": [[4, "fc-calc-opt-fc-calculator-options-fc-calculator-options"]], "--fc-symmetry (FC_SYMMETRY = .TRUE.)": [[4, "fc-symmetry-fc-symmetry-true"]], "--fc2 (READ_FC2 = .TRUE.)": [[4, "fc2-read-fc2-true"]], "--fc3 (READ_FC3 = .TRUE.)": [[4, "fc3-read-fc3-true"]], "--fs2f2 or --force-sets-to-forces-fc2 (command option only)": [[4, "fs2f2-or-force-sets-to-forces-fc2-command-option-only"]], "--full-pp (FULL_PP = .TRUE.)": [[4, "full-pp-full-pp-true"]], "--ga (GRID_ADDRESSES)": [[4, "ga-grid-addresses"]], "--gamma": [[1, "gamma"]], "--gp (GRID_POINTS)": [[4, "gp-grid-points"]], "--gruneisen (GRUNEISEN = .TRUE.)": [[4, "gruneisen-gruneisen-true"]], "--gv": [[1, "gv"]], "--gv-norm": [[1, "gv-norm"]], "--hdf5-compression (command option only)": [[4, "hdf5-compression-command-option-only"]], "--io (command option only)": [[4, "io-command-option-only"]], "--ise (IMAG_SELF_ENERGY = .TRUE.)": [[4, "ise-imag-self-energy-true"]], "--isotope (ISOTOPE =.TRUE.)": [[4, "isotope-isotope-true"]], "--jdos (JOINT_DOS = .TRUE.)": [[4, "jdos-joint-dos-true"]], "--lbte (LBTE = .TRUE.)": [[4, "lbte-lbte-true"]], "--magmom (MAGMOM)": [[4, "magmom-magmom"]], "--mass (MASS)": [[4, "mass-mass"]], "--mass-variances or --mv (MASS_VARIANCES)": [[4, "mass-variances-or-mv-mass-variances"]], "--mesh (MESH or MESH_NUMBERS)": [[4, "mesh-mesh-or-mesh-numbers"]], "--mfp": [[1, "mfp"]], "--nac (NAC = .TRUE.)": [[4, "nac-nac-true"]], "--nbins": [[1, "nbins"]], "--nsp": [[1, "nsp"]], "--nu (N_U = .TRUE.)": [[4, "nu-n-u-true"]], "--num-freq-points, --freq-pitch (NUM_FREQUENCY_POINTS)": [[4, "num-freq-points-freq-pitch-num-frequency-points"]], "--pa, --primitive-axes (PRIMITIVE_AXES)": [[4, "pa-primitive-axes-primitive-axes"]], "--pqj": [[1, "pqj"]], "--q-direction (Q_DIRECTION)": [[4, "q-direction-q-direction"]], "--qe (CALCULATOR = QE)": [[4, "qe-calculator-qe"]], "--rd (RANDOM_DISPLACEMENTS), --rd-fc2 (RANDOM_DISPLACEMENTS_FC2) and --random-seed (RANDOM_SEED)": [[4, "rd-random-displacements-rd-fc2-random-displacements-fc2-and-random-seed-random-seed"]], "--read-gamma (READ_GAMMA = .TRUE.)": [[4, "read-gamma-read-gamma-true"]], "--read-phonon (READ_PHONON = .TRUE.)": [[4, "read-phonon-read-phonon-true"]], "--rse (REAL_SELF_ENERGY = .TRUE.)": [[4, "rse-real-self-energy-true"]], "--scattering-event-class (SCATTERING_EVENT_CLASS)": [[4, "scattering-event-class-scattering-event-class"]], "--sigma (SIGMA)": [[4, "sigma-sigma"]], "--sigma-cutoff (SIGMA_CUTOFF_WIDTH)": [[4, "sigma-cutoff-sigma-cutoff-width"]], "--sp or --save-params": [[4, "sp-or-save-params"]], "--spf (SPECTRAL_FUNCTION = .TRUE.)": [[4, "spf-spectral-function-true"]], "--stp (command option only)": [[4, "stp-command-option-only"]], "--symfc and --alm": [[4, "symfc-and-alm"]], "--tau": [[1, "tau"]], "--temperature": [[1, "temperature"], [1, "id2"]], "--thm (TETRAHEDRON = .TRUE.)": [[4, "thm-tetrahedron-true"]], "--tmax, --tmin, --tstep (TMAX, TMIN, TSTEP)": [[4, "tmax-tmin-tstep-tmax-tmin-tstep"]], "--trace": [[1, "trace"]], "--ts (TEMPERATURES): Temperatures": [[4, "ts-temperatures-temperatures"]], "--turbomole (CALCULATOR = TURBOMOLE)": [[4, "turbomole-calculator-turbomole"]], "--wgp (command option only)": [[4, "wgp-command-option-only"]], "--wigner": [[4, "wigner"]], "--write-gamma (WRITE_GAMMA = .TRUE.)": [[4, "write-gamma-write-gamma-true"]], "--write-gamma-detail (WRITE_GAMMA_DETAIL = .TRUE.)": [[4, "write-gamma-detail-write-gamma-detail-true"]], "--write-phonon (WRITE_PHONON = .TRUE.)": [[4, "write-phonon-write-phonon-true"]], "--write-pp (WRITE_PP = .TRUE.) and --read-pp (READ_PP = .TRUE.)": [[4, "write-pp-write-pp-true-and-read-pp-read-pp-true"]], "--xmax and --ymax": [[1, "xmax-and-ymax"]], "--zmax": [[1, "zmax"]], "-c (CELL_FILENAME)": [[4, "c-cell-filename"]], "-d (CREATE_DISPLACEMENTS = .TRUE.)": [[4, "d-create-displacements-true"]], "-i (command option only)": [[4, "i-command-option-only"]], "-o (command option only)": [[4, "o-command-option-only"]], "3x3 integer matrix (experimental)": [[15, "x3-integer-matrix-experimental"]], "A convenient script": [[26, "a-convenient-script"]], "A practical way to check lattice thermal conductivity result": [[21, "a-practical-way-to-check-lattice-thermal-conductivity-result"]], "A script extract supercell IDs from phono3py_disp.yaml": [[6, "a-script-extract-supercell-ids-from-phono3py-disp-yaml"]], "Acknowledgements": [[11, "acknowledgements"]], "AlN-LDA": [[6, "aln-lda"]], "Apr-16-2016: version 1.10.7": [[2, "apr-16-2016-version-1-10-7"]], "Apr-18-2019: Version 1.17.0": [[2, "apr-18-2019-version-1-17-0"]], "Apr-19-2024: Version 3.0.0": [[2, "apr-19-2024-version-3-0-0"]], "Apr-20-2024: Version 3.0.1": [[2, "apr-20-2024-version-3-0-1"]], "Apr-21-2024: Version 3.0.2": [[2, "apr-21-2024-version-3-0-2"]], "Apr-24-2016: version 1.10.9": [[2, "apr-24-2016-version-1-10-9"]], "Apr-3-2023: Version 2.6.0": [[2, "apr-3-2023-version-2-6-0"]], "Apr-9-2022: Version 2.3.0": [[2, "apr-9-2022-version-2-3-0"]], "Aug-12-2015: version 0.9.12": [[2, "aug-12-2015-version-0-9-12"]], "Aug-23-2024: Version 3.4": [[2, "aug-23-2024-version-3-4"]], "Aug-6-2024: Version 3.3.3": [[2, "aug-6-2024-version-3-3-3"]], "Aug-8-2024: Version 3.3.4": [[2, "aug-8-2024-version-3-3-4"]], "Auxiliary tools": [[1, null]], "Averaged phonon-phonon interaction strength": [[20, "averaged-phonon-phonon-interaction-strength"]], "Brillouin zone integration": [[4, "brillouin-zone-integration"]], "Brillouin zone summation": [[21, "brillouin-zone-summation"]], "Build with automatic search of library configurations by cmake": [[13, "build-with-automatic-search-of-library-configurations-by-cmake"]], "CRYSTAL & phono3py calculation": [[5, null]], "Calculation of force constants": [[19, "calculation-of-force-constants"]], "Calculator interface": [[4, "calculator-interface"]], "Calculator specific behaviors": [[14, "calculator-specific-behaviors"]], "Change Log": [[2, null]], "Changes in version 0.6.0": [[2, "changes-in-version-0-6-0"]], "Changes in version 0.7.1": [[2, "changes-in-version-0-7-1"]], "Changes in version 0.7.2": [[2, "changes-in-version-0-7-2"]], "Changes in version 0.7.6": [[2, "changes-in-version-0-7-6"]], "Changes in version 0.8.0": [[2, "changes-in-version-0-8-0"]], "Changes in version 0.8.10": [[2, "changes-in-version-0-8-10"]], "Changes in version 0.8.11": [[2, "changes-in-version-0-8-11"]], "Changes in version 0.8.2": [[2, "changes-in-version-0-8-2"]], "Changes in version 0.9.4": [[2, "changes-in-version-0-9-4"]], "Changes in version 0.9.5": [[2, "changes-in-version-0-9-5"]], "Changes in version 0.9.6": [[2, "changes-in-version-0-9-6"]], "Changes in version 0.9.7": [[2, "changes-in-version-0-9-7"]], "Citation of direct solution of LBTE (--lbte)": [[3, "citation-of-direct-solution-of-lbte-lbte"]], "Citation of phono3py": [[3, "citation-of-phono3py"]], "Citation of solution of the Wigner transport equation (--wigner)": [[3, "citation-of-solution-of-the-wigner-transport-equation-wigner"]], "Command options / Setting tags": [[4, null]], "Computational cost": [[24, "computational-cost"]], "Contributors": [[11, "contributors"]], "Convergence with respect to dataset size": [[17, "convergence-with-respect-to-dataset-size"]], "Create FORCES_FC3 and FORCES_FC2": [[19, "create-forces-fc3-and-forces-fc2"]], "Create phono3py_params.yaml": [[19, "create-phono3py-params-yaml"]], "Creating supercells with displacements": [[6, "creating-supercells-with-displacements"]], "Crystal structure": [[15, "crystal-structure"]], "Cutoff pair-distance for fc3 calculation": [[19, "cutoff-pair-distance-for-fc3-calculation"]], "Cutoff parameter of pseudo inversion": [[7, "cutoff-parameter-of-pseudo-inversion"]], "Cutoff-pair displacements": [[20, "cutoff-pair-displacements"]], "Dec-14-2016: version 1.11.7": [[2, "dec-14-2016-version-1-11-7"]], "Dec-22-2019: Version 1.18.2": [[2, "dec-22-2019-version-1-18-2"]], "Dec-25-2023: Version 2.9.0": [[2, "dec-25-2023-version-2-9-0"]], "Dec-26-2023: Version 2.9.1": [[2, "dec-26-2023-version-2-9-1"]], "Dec-29-2022: Version 2.5.0": [[2, "dec-29-2022-version-2-5-0"]], "Dec-31-2022: Version 2.5.1": [[2, "dec-31-2022-version-2-5-1"]], "Dec-4-2023: Version 2.8.0": [[2, "dec-4-2023-version-2-8-0"]], "Default displacement distance created": [[14, "default-displacement-distance-created"]], "Default unit cell file name": [[14, "default-unit-cell-file-name"]], "Details of kappa-*.hdf5 file": [[10, "details-of-kappa-hdf5-file"]], "Diagonalization solver interfaces": [[7, "diagonalization-solver-interfaces"]], "Direct solution of linearized phonon Boltzmann equation": [[7, null]], "Displacement creation": [[4, "displacement-creation"]], "Displacement dataset generation": [[15, "displacement-dataset-generation"]], "Displacement distance of atoms": [[21, "displacement-distance-of-atoms"]], "Distribution of collision matrix": [[7, "distribution-of-collision-matrix"]], "Distribution of phonon-phonon interaction strengths": [[7, "distribution-of-phonon-phonon-interaction-strengths"]], "Examples": [[8, null]], "External tools": [[9, null]], "FORCES_FC2": [[12, "forces-fc2"]], "FORCES_FC3": [[12, "forces-fc3"]], "Feb-1-2018: version 1.12.7": [[2, "feb-1-2018-version-1-12-7"]], "Feb-14-2022: Version 2.2.0": [[2, "feb-14-2022-version-2-2-0"]], "Feb-2-2024: Version 2.9.2": [[2, "feb-2-2024-version-2-9-2"]], "Feb-21-2021: Version 1.22.1": [[2, "feb-21-2021-version-1-22-1"]], "Feb-21-2021: Version 1.22.2": [[2, "feb-21-2021-version-1-22-2"]], "Feb-9-2017: version 1.11.9": [[2, "feb-9-2017-version-1-11-9"]], "File I/O": [[4, "file-i-o"]], "File format compatibility with phonopy": [[21, "file-format-compatibility-with-phonopy"]], "Force constants": [[4, "force-constants"]], "Force constants calculation": [[15, "force-constants-calculation"]], "Force constants calculation using pypolymlp (machine learning potential)": [[17, null]], "Force constants calculation with cutoff pair-distance": [[6, null]], "Force constants calculation with randan displacements of atoms": [[19, null]], "General options": [[1, "general-options"]], "Generation of random directional displacements": [[19, "generation-of-random-directional-displacements"]], "HDF5 files": [[12, "hdf5-files"]], "How to cite phono3py": [[3, null]], "How to compile": [[0, "how-to-compile"]], "How to do it": [[26, "how-to-do-it"]], "How to know grid point index number corresponding to grid address": [[10, "how-to-know-grid-point-index-number-corresponding-to-grid-address"]], "How to publish": [[0, "how-to-publish"]], "How to read the results stored in hdf5 files": [[10, null]], "How to use": [[7, "how-to-use"], [24, "how-to-use"]], "How to use HDF5 python library": [[10, "how-to-use-hdf5-python-library"]], "How to use phono3py-kaccum": [[1, "how-to-use-phono3py-kaccum"]], "How to write phono3py documentation": [[0, null]], "Imaginary and real parts of self energy": [[4, "imaginary-and-real-parts-of-self-energy"]], "Importance of numerical quality of force constants": [[21, "importance-of-numerical-quality-of-force-constants"]], "Input / Output files": [[12, null]], "Input cell file name": [[4, "input-cell-file-name"]], "Installation": [[13, null]], "Installation from source code": [[13, "installation-from-source-code"]], "Installation instruction of latest development version of phono3py": [[13, "installation-instruction-of-latest-development-version-of-phono3py"]], "Installation of LAPACKE": [[13, "installation-of-lapacke"]], "Installation using conda": [[13, "installation-using-conda"]], "Interfaces to calculators": [[14, null]], "Intermediate text files": [[12, "intermediate-text-files"]], "Jan-29-2021: Version 1.22.0": [[2, "jan-29-2021-version-1-22-0"]], "Joint density of states (JDOS) and weighted-JDOS": [[4, "joint-density-of-states-jdos-and-weighted-jdos"]], "Jul-22-2021: Version 2.0.0": [[2, "jul-22-2021-version-2-0-0"]], "Jul-22-2024: Version 3.3.2": [[2, "jul-22-2024-version-3-3-2"]], "Jul-3-2023: Version 2.7.0": [[2, "jul-3-2023-version-2-7-0"]], "Jul-8-2024: Version 3.3.0": [[2, "jul-8-2024-version-3-3-0"]], "Jul-8-2024: Version 3.3.1": [[2, "jul-8-2024-version-3-3-1"]], "Jun-17-2015: version 0.9.10": [[2, "jun-17-2015-version-0-9-10"]], "Jun-18-2015: version 0.9.10.1": [[2, "jun-18-2015-version-0-9-10-1"]], "Jun-18-2017: version 1.11.13": [[2, "jun-18-2017-version-1-11-13"]], "Jun-19-2024: Version 3.1.2": [[2, "jun-19-2024-version-3-1-2"]], "Jun-29-2024: Version 3.2.0": [[2, "jun-29-2024-version-3-2-0"]], "Jun-7-2024: Version 3.0.4": [[2, "jun-7-2024-version-3-0-4"]], "Jun-7-2024: Version 3.1.0": [[2, "jun-7-2024-version-3-1-0"]], "Jun-7-2024: Version 3.1.1": [[2, "jun-7-2024-version-3-1-1"]], "June-20-2018: version 1.13.3": [[2, "june-20-2018-version-1-13-3"]], "Kinetic Collective Model": [[9, "kinetic-collective-model"]], "Lattice thermal conductivity calculation": [[15, "lattice-thermal-conductivity-calculation"]], "License": [[11, "license"]], "Mailing list": [[11, "mailing-list"]], "Making FORCES_FC3": [[6, "making-forces-fc3"]], "Mar-15-2016: version 1.10.5": [[2, "mar-15-2016-version-1-10-5"]], "Mar-16-2018: version 1.12.9": [[2, "mar-16-2018-version-1-12-9"]], "Mar-17-2021: Version 1.22.3": [[2, "mar-17-2021-version-1-22-3"]], "Mar-2-2020: Version 1.19.0": [[2, "mar-2-2020-version-1-19-0"]], "Mar-20-2024: Version 2.10.0": [[2, "mar-20-2024-version-2-10-0"]], "Mar-24-2019: Version 1.16.0": [[2, "mar-24-2019-version-1-16-0"]], "Mar-3-2020: Version 1.19.1": [[2, "mar-3-2020-version-1-19-1"]], "Mar-3-2020: Version 1.20.0": [[2, "mar-3-2020-version-1-20-0"]], "Mar-31-2017: version 1.11.11": [[2, "mar-31-2017-version-1-11-11"]], "May-17-2018: version 1.13.1": [[2, "may-17-2018-version-1-13-1"]], "May-28-2022: Version 2.3.2": [[2, "may-28-2022-version-2-3-2"]], "May-4-2024: Version 3.0.3": [[2, "may-4-2024-version-3-0-3"]], "May-7-2022: Version 2.3.1": [[2, "may-7-2022-version-2-3-1"]], "Memory usage": [[7, "memory-usage"]], "Methods to solve phonon Boltzmann equation and Wigner formulation": [[4, "methods-to-solve-phonon-boltzmann-equation-and-wigner-formulation"]], "Mode-Gruneisen parameter from 3rd order force constants": [[4, "mode-gruneisen-parameter-from-3rd-order-force-constants"]], "Multithreading and its controlling by C macro": [[13, "multithreading-and-its-controlling-by-c-macro"]], "Netlib LAPACKE provided by Ubuntu package manager (with single-thread BLAS)": [[13, "netlib-lapacke-provided-by-ubuntu-package-manager-with-single-thread-blas"]], "Non-analytical term correction": [[4, "non-analytical-term-correction"]], "Non-analytical term correction parameters": [[15, "non-analytical-term-correction-parameters"]], "Nov-17-2017: version 1.12.3": [[2, "nov-17-2017-version-1-12-3"]], "Nov-22-2017: version 1.12.5": [[2, "nov-22-2017-version-1-12-5"]], "Nov-22-2018: version 1.14.3": [[2, "nov-22-2018-version-1-14-3"]], "Nov-27-2016: version 1.11.5": [[2, "nov-27-2016-version-1-11-5"]], "Nov-3-2021: Version 2.1.0": [[2, "nov-3-2021-version-2-1-0"]], "Oct-10-2015: version 0.9.14": [[2, "oct-10-2015-version-0-9-14"]], "Oct-17-2019: Version 1.18.1": [[2, "oct-17-2019-version-1-18-1"]], "Oct-5-2022: Version 2.4.0": [[2, "oct-5-2022-version-2-4-0"]], "Oct-6-2022: Version 2.4.1": [[2, "oct-6-2022-version-2-4-1"]], "Oct-9-2019: Version 1.18.0": [[2, "oct-9-2019-version-1-18-0"]], "One value": [[15, "one-value"]], "OpenBLAS or MKL linked scipy and numpy": [[7, "openblas-or-mkl-linked-scipy-and-numpy"]], "OpenBLAS or MKL via LAPACKE": [[7, "openblas-or-mkl-via-lapacke"]], "OpenBLAS provided by conda": [[13, "openblas-provided-by-conda"]], "OpenMP library of gcc": [[13, "openmp-library-of-gcc"]], "Options": [[1, "options"]], "Options for scalar properties": [[1, "options-for-scalar-properties"]], "Options for symfc": [[4, "options-for-symfc"]], "Options for tensor properties": [[1, "options-for-tensor-properties"]], "Parameters for developing MLPs": [[17, "parameters-for-developing-mlps"]], "Phono3py API": [[15, null]], "Phono3py class": [[15, "phono3py-class"]], "Phono3py-Power-Tools": [[9, "phono3py-power-tools"]], "Phonon-phonon interaction calculation": [[15, "phonon-phonon-interaction-calculation"]], "Physical unit": [[14, "physical-unit"]], "Quantum ESPRESSO (pw) & phono3py calculation": [[18, null]], "Reciprocal space sampling mesh and grid points, and band indices": [[4, "reciprocal-space-sampling-mesh-and-grid-points-and-band-indices"]], "References": [[20, null]], "Regular grid for q-point sampling": [[15, "regular-grid-for-q-point-sampling"]], "Related command options": [[19, "related-command-options"]], "Requirements": [[17, "requirements"]], "Reviews": [[20, "reviews"]], "Running phonon-phonon interaction calculation": [[6, "running-phonon-phonon-interaction-calculation"]], "Sampling frequency for distribution functions": [[4, "sampling-frequency-for-distribution-functions"]], "Scattering": [[4, "scattering"]], "Self-energy, spectral function, joint-density of states": [[20, "self-energy-spectral-function-joint-density-of-states"]], "Sep-13-2024: Version 3.5": [[2, "sep-13-2024-version-3-5"]], "Sep-19-2024: Version 3.5.1": [[2, "sep-19-2024-version-3-5-1"]], "Sep-26-2015: version 0.9.13": [[2, "sep-26-2015-version-0-9-13"]], "Sep-30-2020: Version 1.21.0": [[2, "sep-30-2020-version-1-21-0"]], "Si-PBE": [[6, "si-pbe"]], "Simple text file": [[12, "simple-text-file"]], "Solution of the WTE, exact treatment of scattering": [[24, "solution-of-the-wte-exact-treatment-of-scattering"]], "Solution of the WTE, scattering in the RTA approximation": [[24, "solution-of-the-wte-scattering-in-the-rta-approximation"]], "Solution of the Wigner transport equation": [[24, null]], "Solver choice for diagonalization": [[7, "solver-choice-for-diagonalization"]], "Source files": [[0, "source-files"]], "Special phono3py_disp.yaml": [[6, "special-phono3py-disp-yaml"]], "Spectral function": [[4, "spectral-function"]], "Steps 1-3: Dataset preparation": [[17, "steps-1-3-dataset-preparation"]], "Steps 4-7: Force constants calculation (random displacements in step 5)": [[17, "steps-4-7-force-constants-calculation-random-displacements-in-step-5"]], "Steps 4-7: Force constants calculation (systematic displacements in step 5)": [[17, "steps-4-7-force-constants-calculation-systematic-displacements-in-step-5"]], "Supercell files": [[6, "supercell-files"]], "Supercell force calculation": [[15, "supercell-force-calculation"]], "Supercell, primitive cell, masses, magnetic moments": [[4, "supercell-primitive-cell-masses-magnetic-moments"]], "TURBOMOLE & phono3py calculation": [[22, null]], "Temperature": [[4, "temperature"]], "Tests": [[6, "tests"]], "Three integer values": [[15, "three-integer-values"]], "Tips": [[21, null]], "Trouble shooting": [[13, "trouble-shooting"]], "Usage": [[6, "usage"]], "Use of configuration file": [[4, "use-of-configuration-file"]], "Use of different supercell dimensions for 2nd and 3rd order FCs": [[15, "use-of-different-supercell-dimensions-for-2nd-and-3rd-order-fcs"]], "Utilities to create default input files": [[4, "utilities-to-create-default-input-files"]], "VASP & phono3py calculation": [[23, null]], "Welcome to phono3py": [[11, null]], "What is cutff pair-distance in phono3py?": [[6, "what-is-cutff-pair-distance-in-phono3py"]], "Work load distribution": [[7, "work-load-distribution"]], "Workflow": [[5, "workflow"], [17, "workflow"], [18, "workflow"], [22, "workflow"], [23, "workflow"], [25, null]], "Workload distribution": [[26, null]], "ave_pp": [[10, "ave-pp"]], "boundary_mfp": [[10, "boundary-mfp"]], "fc2.hdf5": [[12, "fc2-hdf5"]], "fc3.hdf5": [[12, "fc3-hdf5"]], "frequency": [[10, "frequency"]], "gamma": [[10, "gamma"]], "gamma-*.hdf5": [[12, "gamma-hdf5"]], "gamma_detail-*.hdf5": [[12, "gamma-detail-hdf5"]], "gamma_isotope": [[10, "gamma-isotope"]], "gammas-*.dat": [[12, "gammas-dat"]], "group_velocity": [[10, "group-velocity"]], "gv_by_gv": [[10, "gv-by-gv"]], "heat_capacity": [[10, "heat-capacity"]], "jdos-*.dat": [[12, "jdos-dat"]], "kappa": [[10, "kappa"]], "kappa-*.hdf5": [[12, "kappa-hdf5"]], "kappa_unit_conversion": [[10, "kappa-unit-conversion"]], "linewidth-*.dat": [[12, "linewidth-dat"]], "mesh": [[10, "mesh"]], "mode-kappa": [[10, "mode-kappa"]], "ntrain and ntest": [[17, "ntrain-and-ntest"]], "phono3py-kaccum: Cumulative lattice thermal conductivity and related properties": [[1, "phono3py-kaccum-cumulative-lattice-thermal-conductivity-and-related-properties"]], "phono3py-kdeplot: Distribution of phonon lifetime": [[1, "phono3py-kdeplot-distribution-of-phonon-lifetime"]], "phono3py-load command": [[16, null]], "phono3py.load": [[15, "phono3py-load"]], "phono3py_disp.yaml": [[12, "phono3py-disp-yaml"]], "q-point": [[10, "q-point"]], "temperature": [[10, "temperature"]], "weight": [[10, "weight"]]}, "docnames": ["README", "auxiliary-tools", "changelog", "citation", "command-options", "crystal", "cutoff-pair", "direct-solution", "examples", "external-tools", "hdf5_howto", "index", "input-output-files", "install", "interfaces", "phono3py-api", "phono3py-load", "pypolymlp", "qe", "random-displacements", "reference", "tips", "turbomole", "vasp", "wigner-solution", "workflow", "workload-distribution"], "envversion": {"sphinx": 63, "sphinx.domains.c": 3, "sphinx.domains.changeset": 1, "sphinx.domains.citation": 1, "sphinx.domains.cpp": 9, "sphinx.domains.index": 1, "sphinx.domains.javascript": 3, "sphinx.domains.math": 2, "sphinx.domains.python": 4, "sphinx.domains.rst": 2, "sphinx.domains.std": 2, "sphinxcontrib.bibtex": 9}, "filenames": ["README.md", "auxiliary-tools.md", "changelog.md", "citation.md", "command-options.md", "crystal.md", "cutoff-pair.md", "direct-solution.md", "examples.md", "external-tools.md", "hdf5_howto.md", "index.md", "input-output-files.md", "install.md", "interfaces.md", "phono3py-api.md", "phono3py-load.md", "pypolymlp.md", "qe.md", "random-displacements.md", "reference.md", "tips.md", "turbomole.md", "vasp.md", "wigner-solution.md", "workflow.md", "workload-distribution.md"], "indexentries": {}, "objects": {}, "objnames": {}, "objtypes": {}, "terms": {"": [1, 2, 4, 6, 7, 12, 13, 15, 18, 21, 23, 24, 26], "0": [1, 4, 6, 7, 10, 12, 13, 14, 15, 17, 21, 22, 23, 24, 26], "00": [7, 10, 15, 17, 19], "000": [6, 7, 24], "0000": [6, 15, 17], "00000": 4, "000000": [6, 15, 17], "00000000000000": 17, "000000000000000": [15, 17], "0000000000000000": 12, "00000000e": [10, 15], "000001": 6, "00001": [4, 5, 6, 17, 18, 22, 23], "00002": [4, 6, 18, 23], "00003": [4, 6], "00004": 4, "0000502600": 12, "00006": 4, "0000614400": 12, "0000959800": 12, "0001": 6, "0001100900": 12, "00016": 6, "00017": 6, "00018": 6, "00019": 6, "00024": 6, "00025": 6, "00026": 6, "00027": 6, "00032": 6, "00033": 6, "00034": 6, "00035": 6, "00036": 6, "00037": 6, "0003797900": 12, "00038": 6, "00039": 6, "00040": 6, "00041": 6, "00042": 6, "00043": 6, "0004792400": 12, "0006578200": 12, "00070": 6, "00071": 6, "00072": 6, "00073": 6, "00074": 6, "00075": 6, "00076": 6, "00077": 6, "00078": 6, "00079": 6, "00080": 6, "00081": 6, "00082": 6, "00083": 6, "0008300600": 12, "00084": 6, "00085": 6, "00086": 6, "00087": 6, "00088": 6, "00089": 6, "000948820000000": 15, "00096": 6, "00097": 6, "00098": 6, "00099": 6, "000e": 17, "001": [2, 4, 5, 7, 17, 19], "0010": 17, "00100": [6, 17], "00101": 6, "00102": 6, "00103": 6, "0011073600": 12, "00111": [4, 18], "0011267100": 12, "0013945800": 12, "0016552800": 12, "0019180000": 12, "0019487200": 12, "0019515200": 12, "002": [2, 4, 24], "0020311400": 12, "0020524300": 12, "0023432300": 12, "0052766800": 12, "0057262300": 12, "0059468600": 12, "0059480700": 12, "006700": 15, "00691": [1, 11], "0072671600": 12, "0074232400": 12, "00755": [4, 23], "0076112400": 12, "0078480800": 12, "0085617600": 12, "0088413200": 12, "009": 24, "0095501600": 12, "00xxx": 22, "01": [1, 10, 17], "0105405200": 12, "0106313000": 12, "0110906700": 12, "011101": 17, "0112864200": 12, "0113649500": 12, "0114004400": 12, "0115355100": 12, "012001": [2, 11, 20], "0122506300": 12, "01254": 4, "0128831200": 12, "0133197900": 12, "0134565300": 12, "0141518600": 12, "0143299700": 12, "0143732700": 12, "0143901800": 12, "0148675800": 12, "0153762500": 12, "0168043800": 12, "0169498000": 12, "0175261300": 12, "01803322e": 10, "019": 3, "02": [10, 17], "020": 6, "02050201e": 10, "02050241e": 10, "0223064300": 12, "0272454300": 12, "0298334900": 12, "03": [2, 6, 10, 14, 17, 21], "030": 6, "0300": [6, 15], "0300000000000000": 12, "035": [6, 24], "03588": 17, "036": 7, "0366684600": 12, "0373490000": 12, "03738": 17, "03900": 17, "04": [7, 10], "04058": 17, "041011": [3, 24], "04584": 17, "04742": 17, "047748": 6, "049": 6, "04961": 17, "05": 10, "051": 6, "0515596200": 12, "0516285500": 12, "0520": 3, "05271364e": 10, "0553591300": 12, "0554678300": 12, "059": 24, "05d": 6, "06": 14, "064": 6, "065": 6, "069402": 6, "07290889e": 10, "074": 6, "0755": 23, "0768176500": 12, "076914": 6, "0793497000": 12, "08": [7, 24], "09": 17, "09089896e": 10, "0924200600": 12, "094306": [3, 11, 20], "096": 6, "0e": [7, 24], "0xxxx": 6, "1": [1, 3, 4, 5, 6, 7, 10, 12, 15, 19, 20, 21, 22, 23, 24, 26], "10": [3, 4, 5, 6, 7, 10, 15, 17, 20, 22], "100": [1, 4, 7, 10, 17, 19, 26], "1000": [4, 10, 24], "100884": 6, "101": [4, 10, 26], "102": [6, 26], "1020": 6, "103": [6, 11, 26], "1038": 3, "104": [6, 26], "105": 26, "106": 26, "107": 26, "108": [6, 7, 26], "1088": 3, "109": 26, "11": [1, 4, 6, 7, 10, 15, 18, 23, 24], "110": [3, 6, 7, 10], "1103": 3, "110999999491908": 15, "111": [6, 15, 18, 22], "111000": 6, "1116": 6, "113": 7, "1156": 6, "11702476e": 10, "118": 6, "1181": 15, "119": 6, "119051180000000": 15, "12": [3, 4, 6, 10, 15, 17, 23, 24], "120": [10, 26], "1206": 26, "1207": 26, "1208": [6, 26], "1209": 26, "121": 26, "122": 26, "1226": 26, "1227": 26, "1228": 26, "1229": 26, "123": [6, 26], "1230": 26, "1231": 26, "124": [6, 26], "1246": 26, "1247": 26, "1248": [6, 26], "12480528e": 10, "1249": 26, "125": 26, "1254": [12, 15], "126": 26, "1266": 26, "1267": 26, "127": 26, "13": [1, 6, 10, 15, 23], "130": 10, "133": [6, 17], "1361": 3, "1367": 4, "13th": 1, "14": [6, 7, 15, 17, 23], "140": [7, 10, 26], "141": [7, 26], "142": 26, "143": 26, "144": 26, "145": 26, "146": 19, "148": [23, 24], "149": 23, "15": [3, 6, 7, 10, 15, 17, 20, 23, 24], "150": [10, 23], "1501": [1, 11], "15068595e": 10, "151": 23, "15x15x15": 7, "16": [4, 6, 7, 10, 15, 23, 26], "160": [10, 17, 23, 26], "1600": 24, "1608": 26, "1609": 26, "161": [6, 23, 26], "162": [23, 26], "1628": 26, "1629": 26, "163": [23, 26], "164": 23, "165": 23, "167": 6, "168": 6, "17": [6, 11, 23], "170": 10, "172": 23, "173": 23, "174": 23, "175": 23, "18": [4, 6, 23], "180": [10, 26], "181": 26, "18330655e": 10, "184": 23, "185": 23, "19": [1, 4, 6, 7, 17, 21, 23, 24, 26], "190": 10, "193": 6, "19318349e": 10, "196": 6, "1983": 4, "1989": 24, "199": 6, "1997": 24, "1e": [4, 7], "1st": 15, "2": [1, 4, 5, 6, 7, 10, 12, 14, 15, 16, 17, 18, 19, 22, 23, 24, 26], "20": [4, 5, 6, 10, 17, 21, 22, 23, 24, 26], "200": [1, 4, 7, 10, 17], "2000": 24, "2001": 24, "2003": 4, "2009": 24, "200k": 7, "2010": 24, "2013": [3, 7], "2015": [3, 20], "2016": 24, "2018": 20, "2019": [3, 24], "2020": 24, "2022": [3, 20, 24], "2023": [3, 17, 20, 24], "2024": 17, "204": 6, "205": 6, "205027": 6, "207": 6, "2083651200": 12, "21": [6, 17, 20, 23, 24, 26], "210": 10, "211001": 17, "213": 6, "216": 6, "21661793e": 10, "217": 6, "218": 6, "219": 6, "22": [3, 6, 17, 20, 26], "220": [6, 10], "22044605e": 15, "224306": 20, "225": 17, "227": 6, "23": [6, 17, 26], "230": 10, "232": 6, "234": 6, "235": 6, "236": 6, "24": [6, 23, 26], "240": 10, "2403": 17, "249": 24, "25": [6, 23, 26], "250": 10, "25126057e": 10, "259": 24, "26": [3, 6, 15, 23, 26], "260": 10, "265506": [3, 7], "27": [4, 6, 17, 23, 26], "270": 10, "277": 24, "28": [6, 23, 26], "280": 10, "286": 24, "29": [6, 23, 26], "290": 10, "292": 17, "297": 23, "298": [6, 23], "2_": 4, "2nd": [4, 5, 14, 18, 22], "2x2x2": [5, 12, 22], "3": [1, 4, 6, 7, 9, 10, 11, 12, 13, 14, 15, 16, 22, 23, 26], "30": [1, 4, 6, 10, 15, 23, 26], "300": [1, 4, 6, 7, 10, 11, 16, 20, 24], "300k": 7, "301": 6, "308": 6, "309": 23, "31": [3, 6, 20, 23, 26], "310": [10, 23], "311": 6, "312": 6, "313": 6, "314": 24, "31st": 1, "32": [4, 6, 26], "320": 10, "324": 6, "33": [6, 17, 26], "330": 10, "333": 6, "333333333333333": 15, "335": 24, "335901": 6, "337": 6, "339": 6, "34": [4, 6, 17, 20, 26], "340": 10, "34727352e": 10, "348": 6, "35": [3, 6, 11, 17, 20, 26], "350": [6, 10], "353001": [3, 11, 20], "355": 6, "36": [6, 23, 24, 26], "360": 10, "364": 6, "364501": 6, "365401": 20, "366": 6, "366961": 6, "37": [6, 12, 15, 23, 26], "370": 10, "370303": 6, "375582": 6, "38": [6, 23], "380": 10, "3809": 24, "381": 6, "384": 6, "388410": 6, "39": [3, 6, 23], "390": 10, "391": 24, "39542e": 17, "39543e": 17, "39965172592227": 15, "3m": [6, 17], "3n_": [4, 10], "3rd": [5, 14, 18, 22], "3x3x3": 22, "4": [3, 4, 5, 6, 7, 10, 12, 15, 19, 23, 24, 26], "40": [6, 7, 10, 17, 23, 26], "400": [4, 7, 10, 17], "402": 26, "403": 26, "404": 26, "40486209e": 10, "40486382e": 10, "405": 26, "406": 26, "407": 26, "408": 26, "409": 26, "41": [2, 6, 17, 23, 26], "410": 10, "42": [6, 26], "420": 10, "4200": 10, "422": 26, "423": 26, "424": 26, "425": 26, "426": 26, "427": 26, "428": 26, "429": 26, "43": [6, 26], "430": [10, 26], "431": 26, "432": 26, "433": 26, "434": 26, "435": 26, "435009": 15, "44": [6, 26], "440": 10, "441": 6, "442": [6, 26], "443": 26, "444": 26, "4448": 10, "445": 26, "446": 26, "447": [24, 26], "448": 26, "449": 26, "45": [6, 26], "450": [6, 10, 26], "451": 26, "452": 26, "453": [17, 26], "46": [6, 24, 26], "460": [6, 10], "462": 26, "463": [6, 26], "464": 26, "465": 26, "466": 26, "466263": 6, "467": 26, "467845": 6, "468": [6, 26], "469": 26, "469591": 6, "47": [6, 26], "470": [10, 26], "471": [6, 26], "4737": 24, "48": [6, 23, 26], "480": 10, "481": 6, "482": [6, 26], "483": [6, 26], "484": 26, "485": 26, "486": [24, 26], "487": 26, "488": 26, "489": [6, 26], "49": [6, 23, 26], "490": 10, "4x4x4": 5, "5": [3, 4, 6, 10, 15, 23, 26], "50": [4, 6, 10, 15, 16, 23, 26], "500": [7, 10], "50000000000000": 17, "500948820000000": 15, "501": 6, "502": 26, "503": 26, "504": 26, "505": 26, "506": 26, "507": 26, "509": 6, "51": [6, 23, 26], "510": 10, "51264750e": 15, "516": 6, "52": 26, "520": [6, 10], "521": 6, "522": 26, "523": 26, "524": 26, "525": 26, "52531412e": 10, "53": 26, "530": 10, "532386": 6, "533": 24, "54": 26, "540": 10, "542": 26, "543": 26, "54d4ddab": 2, "55": [6, 21, 26], "550": [6, 10], "555499999745954": 15, "56": 4, "560": 10, "562": 6, "564": 6, "57": 5, "570": 10, "571": 24, "58": 24, "580": 10, "581": 6, "59": 2, "590": [6, 10], "595": 6, "6": [1, 4, 6, 10, 15, 17, 26], "60": [1, 10, 23, 26], "600": 10, "602": 6, "603287477054753": 17, "606": 6, "609": 6, "61": [23, 26], "610": 10, "6166": 24, "617": 6, "6181": 15, "619051180000000": 15, "62": [24, 26], "620": 10, "624": 6, "63": 26, "630": 10, "633": 6, "64": [13, 26], "640": 10, "640065": 6, "642": 6, "645": 24, "64531043e": 10, "6458483000": 12, "645881": 6, "646": 6, "648x": 3, "64bit": 7, "65": [21, 26], "650": [6, 10], "653269": 15, "66": 26, "660": [6, 10], "665": 6, "666666666666667": 15, "67": 26, "670": 10, "672503": 6, "67353000e": 15, "677": 6, "68": [12, 26], "680": 10, "683": 4, "687": 6, "689": 6, "69": 26, "690": 10, "694205030733368": 15, "694777": 6, "7": [4, 6, 7, 10, 15, 26], "70": [10, 26], "700": [10, 24], "71": 26, "710": 10, "712": 6, "713938": 6, "72": [6, 15, 26], "720": 10, "72706406e": 10, "728": 6, "73": 26, "730": 10, "730463": 6, "740": 10, "743": 24, "743307": 6, "743308": 6, "75": [4, 6], "750": [6, 10], "7566": 2, "760": 10, "764": 6, "765": 6, "767": 6, "769": 6, "770": 10, "780": 10, "782": 6, "783": 6, "784": 6, "785": 6, "788360": 6, "790": 10, "8": [1, 3, 4, 6, 7, 10, 15, 17, 19, 26], "80": [10, 17, 26], "800": 10, "8000": 21, "804": 26, "805": 26, "806": 26, "807": 26, "808": 26, "809": [3, 24, 26], "81": 26, "810": 10, "813": 3, "818": 6, "819": 6, "82": 26, "820": 10, "824": 26, "825": 26, "826": 26, "827": 26, "828": 26, "829": 26, "83": [24, 26], "830": [10, 26], "831": 26, "832": 26, "833": 26, "837": 6, "84": 26, "840": 10, "843": 6, "844": 26, "845": 26, "846": 26, "847": [6, 26], "848": 26, "849": 26, "85": 26, "850": [10, 26], "851": 26, "85304024e": 10, "858": 4, "86": 26, "860": 10, "863": 6, "864": 26, "865": 26, "865232": 6, "866": 26, "867": [6, 26], "868": 26, "869": 26, "87": 26, "870": 10, "870162": 6, "877": 6, "879": 6, "88": 26, "880": 10, "882": 6, "884": 26, "885": 26, "886": 26, "887": [6, 26], "888": 6, "889907": 6, "89": 26, "890": 10, "892": 6, "89713297e": 10, "9": [3, 4, 6, 10, 15, 17, 26], "90": [10, 17, 26], "900": 10, "901086": 6, "904": 26, "905": 26, "91": [3, 11, 20, 26], "910": 10, "914": [6, 24], "92": [2, 6, 11, 20], "920": 10, "92618921e": 10, "92709650e": 10, "928": 6, "92857003e": 10, "930": 10, "932": 6, "933": 6, "935": 6, "940": 10, "942": 6, "95": 6, "950": 10, "955": 6, "95610215e": 10, "956722": 6, "95769356e": 10, "960": 10, "963": 6, "964": 6, "97": 20, "970": 10, "978": 15, "978000": 6, "978000000000000": 15, "97e": 4, "980": [6, 10], "981539": 15, "982": 7, "98674274e": 10, "98999091e": 10, "990": [10, 17], "996": 6, "A": [2, 4, 7, 10, 13, 15, 17], "As": [4, 6, 7, 15, 21, 24], "At": [0, 6, 17], "Be": [4, 10, 15], "But": [1, 4, 6, 7, 12, 18, 21], "By": [2, 6, 7, 15, 17], "For": [1, 2, 4, 6, 7, 10, 11, 12, 13, 14, 15, 16, 17, 19, 21, 23, 24, 26], "If": [3, 4, 6, 9, 12, 13, 15, 16, 19, 21, 23], "In": [2, 4, 5, 6, 7, 10, 12, 13, 15, 17, 18, 19, 21, 22, 23, 24, 25], "It": [1, 2, 4, 5, 6, 7, 10, 13, 17, 18, 19, 21, 22, 23], "Its": 1, "No": 2, "Not": 7, "On": 26, "One": [7, 13], "That": 1, "The": [1, 2, 4, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 17, 19, 21, 22, 23, 24, 25, 26], "Then": [1, 2, 4, 5, 7, 13, 15, 18, 22, 23, 25, 26], "There": [1, 2, 6, 7, 12, 13, 15], "These": [2, 4, 5, 7, 13, 15, 17, 26], "To": [1, 2, 4, 5, 6, 7, 10, 15, 16, 17, 21, 22, 23, 24, 26], "With": [1, 4, 7, 13, 15, 16, 17, 19], "_": [1, 4, 10, 12, 15, 17, 24], "_1": [6, 15], "_2": [6, 15, 24], "_3": [6, 15], "_7": 24, "__": 17, "___": 17, "____": 17, "_____": 17, "__init__": 2, "_build": 0, "_i": 15, "a_": 4, "ab": [1, 6], "abandon": [4, 15], "abinit": [2, 11, 14], "abl": [2, 7, 21], "about": [1, 2, 4, 15, 17, 21], "abov": [1, 4, 6, 15, 17, 24, 26], "absolut": [1, 7], "abund": 4, "accept": [2, 15, 21], "access": [3, 4, 5, 7, 11, 20], "accident": 2, "accord": 14, "account": 24, "accumul": 2, "accur": [4, 5, 7, 21, 22, 24], "accuraci": [2, 4, 6, 17], "acd831": 3, "achiev": [2, 6, 7, 13, 15, 17], "acoust": 10, "act": 2, "acta": 24, "activ": [2, 4, 13], "ad": [2, 18], "add": [0, 5], "addit": [2, 4, 5, 9, 17, 19, 22, 23], "address": [2, 4], "adjust": [17, 22], "advantag": 19, "affect": 2, "after": [1, 2, 4, 6, 7, 13, 15, 16, 17, 18, 19, 23, 26], "again": 0, "against": [2, 12], "aim": [2, 16, 17], "al": [4, 15, 24], "algebra": 13, "alia": 2, "align": 4, "all": [1, 2, 4, 6, 7, 10, 12, 13, 15, 19, 23, 24, 26], "allen": 24, "alloi": 24, "allow": [6, 9, 13, 24], "alm": 19, "almost": [6, 16], "aln": 15, "along": [1, 4, 10, 15, 21], "alpha": [2, 6, 12, 17, 24], "alreadi": [2, 13], "also": [2, 4, 6, 7, 12, 13, 14, 15, 19, 22, 23], "alter": 26, "although": [2, 15], "alwai": [4, 5, 14, 16, 21, 22], "am": 24, "amd": 7, "american": 3, "among": [2, 4, 6, 7, 13], "amount": [17, 26], "amplitud": [14, 21], "an": [2, 4, 5, 6, 7, 8, 10, 12, 13, 15, 17, 18, 19, 21, 22, 23, 24], "anaconda": 7, "analysi": 9, "analyt": [2, 16, 19, 25], "angstrom": [1, 10, 12, 14, 17, 21], "angular": [4, 10], "anharmon": [5, 17, 21, 24], "ani": [2, 4, 7, 23], "anoth": [7, 26], "antti": 2, "anymor": 6, "ap": 3, "apart": 4, "api": [2, 7, 8, 11], "api_phono3pi": 15, "appear": [10, 21], "append": [6, 26], "appl": [4, 17], "appli": [2, 4, 15, 21], "applic": [11, 15], "appreci": 13, "approach": [4, 7, 11, 18], "appropri": 7, "approxim": [4, 5, 11, 15, 21, 22], "apt": 13, "ar": [0, 1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 21, 22, 23, 24, 25, 26], "architectur": 4, "area": 1, "argpars": 2, "argument": [1, 2, 5, 6, 7, 15, 16, 18, 22], "argv": 26, "arm64": [7, 13], "around": [7, 17, 19, 21], "arrai": [2, 4, 7, 10, 12, 15], "arrang": 26, "array_lik": 15, "articl": 3, "arxiv": [1, 2, 11, 17], "ascend": 7, "assert": 15, "assess": 17, "assum": [2, 7, 10, 12, 15, 17, 18, 19], "astyp": 4, "atom": [2, 4, 5, 6, 7, 12, 15, 17, 18, 22, 23, 25], "atsushi": [3, 11, 20], "attach": 11, "attribut": 15, "atztogo": [2, 11], "au": 14, "author": 3, "auto": [2, 4, 15, 17, 19], "automat": [1, 2, 4, 5, 15, 16, 19, 22], "aut\u00f2noma": 9, "auxiliari": 2, "avail": [2, 4, 17], "ave_pp": [2, 4], "averag": [2, 4, 7, 10, 24], "avh": 0, "avoid": [2, 4, 13, 15, 21, 23, 26], "awk": [6, 23, 26], "ax": 10, "axi": [1, 4, 7, 10, 21, 22], "b": [3, 4, 5, 10, 12, 15, 17, 20, 24], "background": 11, "backward": 2, "band": [2, 7, 10, 24, 26], "band1": 4, "band2": 4, "band3": 4, "band_indic": 2, "bar": 24, "barcelona": 9, "base": [1, 2, 4, 13, 18], "bash": [13, 18], "basi": [4, 5, 15], "basic": [10, 15], "becaus": [4, 5, 7, 9, 13, 15, 22, 26], "becom": [1, 4, 7, 15, 19], "been": [6, 18], "befor": [1, 4, 5, 6, 7, 13, 18], "begin": [4, 12, 15], "behav": [2, 16], "behavior": 2, "behaviour": [2, 6, 16], "being": 6, "belong": 4, "below": [1, 4, 6, 7, 10, 12, 13, 14, 15, 21, 25, 26], "best": 21, "beta": [2, 6, 12, 24], "better": [1, 2, 4, 21], "between": [2, 4, 6, 7, 10, 12, 17, 24], "beyond": [1, 4, 6], "bi": [2, 26], "big": 2, "bigl": 4, "bin": [2, 6, 26], "binari": 17, "bla": 7, "black": [1, 2], "blank": [1, 4], "bli": 13, "bmfp": 10, "bodi": 11, "bohr": 14, "boltzmann": [2, 3, 9, 11, 20, 24], "born": [2, 4, 15, 17], "bose": 24, "both": [2, 4, 13, 16, 17, 24, 26], "bound": 6, "boundari": [2, 10], "boundary_mfp": 2, "br": [1, 2, 5, 6, 16, 18, 22, 23, 24, 26], "branch": 0, "brief": 17, "briefli": 1, "brillouin": [2, 3, 7, 10, 20, 23, 24], "broader": 24, "bsd": 11, "bubbl": [2, 4, 10], "bug": [1, 2, 11], "build": [2, 6], "buildinfo": 0, "built": [5, 7, 11, 14, 24, 25], "bule": 7, "bung": 2, "bwr": 1, "bx": 4, "bxbx": 4, "bz": 21, "c": [1, 2, 5, 6, 7, 10, 12, 15, 16, 17, 18, 19, 22, 23, 24], "c4c54c73": 2, "c_": [1, 10], "calc": [2, 6, 19], "calcualt": 4, "calcul": [1, 2, 7, 8, 9, 10, 11, 12, 16, 20, 21, 24, 25, 26], "calculatd": 4, "call": [4, 13, 15, 25], "can": [1, 2, 4, 6, 7, 10, 12, 13, 15, 16, 17, 18, 19, 21, 22, 23, 24, 25, 26], "capac": [1, 10], "care": [1, 2, 4, 6, 10, 15], "carefulli": [2, 4, 5, 6, 7, 13, 21, 22], "cartesian": [10, 12, 24], "case": [2, 4, 6, 7, 12, 15, 19, 21, 23], "cat": 2, "catch": 2, "categor": 4, "cauchi": 4, "cd": 13, "cdot": [1, 2, 10, 24], "cell": [1, 2, 5, 6, 7, 12, 15, 17, 18, 22, 24, 25], "center": 4, "centr": [4, 12, 15], "ceram": 24, "certain": 4, "cf": 21, "cf2": [2, 5, 12, 19, 22, 23], "cf3": [2, 5, 6, 12, 17, 18, 19, 22, 23], "cfc": 2, "cfg": 2, "cfz": 2, "chang": [4, 6, 13, 14], "channel": [2, 13], "channel_prior": 13, "chaput": [3, 7, 20], "characterist": 24, "charg": 15, "check": [2, 4, 5, 13, 17, 19], "checkout": 0, "chem": [4, 17], "chen": 24, "choic": [4, 15, 21], "choleski": 17, "choos": [1, 4, 7, 22], "chosen": [1, 6, 7, 13, 19, 26], "citat": [7, 24], "cite": 17, "cl": 17, "class": 2, "classic": 24, "claus": 11, "clear": [7, 17], "clone": 13, "close": [2, 13], "closer": 15, "cmake": 2, "cmakelist": [2, 13], "code": [2, 6, 9, 15, 17, 24, 25], "coduct": 10, "coexist": 24, "coher": [4, 24], "coleig": 7, "coleigplot": 7, "collect": [5, 6, 7, 15, 18, 22, 23, 24, 26], "collis": [4, 24], "color": 1, "colorbar": 1, "colormap": 1, "column": [1, 4], "com": [3, 13, 17], "combin": [2, 4, 5, 15, 17, 21], "come": 2, "comma": [4, 17], "command": [1, 2, 6, 7, 10, 12, 14, 17, 23, 24], "comment": 11, "commit": [0, 2], "commun": [7, 23], "compact": 2, "compact_fc": 2, "compar": [4, 7, 21, 24], "compat": [2, 12], "compd": 24, "compil": [13, 17], "complet": [2, 5, 17, 22, 26], "complex": 24, "compli": 0, "complic": [2, 4, 6], "compos": 17, "compound": [11, 17], "compress": [2, 6, 17], "comput": [1, 2, 4, 5, 6, 7, 9, 10, 13, 15, 17, 19, 21, 23, 25, 26], "computation": [7, 15, 21, 24], "concaten": 12, "concurr": 13, "conda": [2, 7, 19], "condarc": 13, "conden": [3, 20], "condit": [2, 4], "conduct": [2, 4, 5, 6, 7, 9, 10, 11, 17, 18, 19, 20, 22, 23, 24, 25, 26], "conf": [0, 4], "config": [2, 4, 16], "configur": [2, 6, 15, 16, 17], "confiur": 0, "conflict": 2, "conjunct": 4, "consid": [2, 4, 6, 7, 15, 17, 19, 21, 24], "consist": 17, "constant": [1, 2, 5, 7, 12, 14, 16, 18, 22, 23, 24, 25, 26], "constrain": 21, "constraint": 21, "consult": 17, "consum": 7, "consumpt": [2, 7], "contact": 9, "contain": [0, 1, 2, 4, 5, 6, 7, 10, 12, 18, 19, 21, 22], "content": [4, 10], "continu": [3, 4], "contract": 6, "contrast": 24, "contrib_tp": 4, "contribut": [1, 2, 4, 10, 12, 24], "control": [1, 4, 14, 15, 22], "conveni": [4, 5, 15, 17, 19], "convent": [12, 15, 22], "conventin": 15, "converg": [1, 4, 5, 19, 21, 22], "convers": [2, 4, 15], "convert": 10, "coordin": [10, 12, 15], "copi": [0, 10], "core": [2, 7, 13], "correct": [2, 16, 19, 25], "correl": 21, "correspond": [1, 2, 4, 6, 7, 12, 15, 17, 19, 24], "cost": 17, "count": 6, "counter": 6, "coupl": 2, "cours": [6, 13], "cp": 6, "cpu": 4, "creat": [2, 5, 7, 12, 13, 15, 16, 17, 18, 21, 22, 23, 26], "create_displac": 12, "critic": 2, "crucial": 24, "crystal": [1, 2, 3, 6, 11, 12, 14, 16, 17, 18, 19, 24], "crystallograph": 10, "cummul": [1, 11], "cumul": 2, "current": [1, 2, 4, 5, 6, 7, 9, 10, 13, 14, 15, 16, 17, 18, 19, 22], "cut": [1, 2, 4, 6], "cutfc3": 2, "cutoff": [2, 21, 24], "cutoff_fc3": 2, "cutoff_mfp": 2, "cutoff_pair": 2, "cutpair": 2, "cwd": 26, "cxx": 13, "d": [1, 5, 6, 12, 14, 16, 18, 19, 22, 23, 26], "d1": 6, "d12": 5, "d2": 6, "d_": 6, "d_2": 4, "dat": [1, 2, 4, 6], "data": [1, 2, 4, 6, 7, 9, 12, 15, 17, 19, 22, 24, 26], "data1": 6, "data2": 6, "databas": [2, 4], "dataset": [2, 4, 6, 12, 16, 19, 25], "dd": 6, "de": 9, "deactiv": 13, "dealt": 12, "decid": 21, "decomposit": 17, "decreas": 4, "default": [1, 2, 5, 6, 7, 10, 15, 16, 17, 18, 21, 22, 23], "default_unit_cell_file_name_for_calcul": 22, "defin": [1, 2, 4, 6, 10, 15, 25], "definit": [2, 15], "degener": [2, 4], "degeneraci": [7, 24], "delet": 23, "delta": [1, 4, 6, 21], "delta_": 4, "demand": [2, 4, 6, 7, 15, 21, 26], "denot": [4, 10, 24], "dens": 2, "denser": 21, "densiti": [11, 12], "depend": [1, 2, 4, 6, 7, 13, 19, 21, 24], "deprec": 4, "deprecationwarn": 2, "depump": 24, "deriv": [1, 2], "describ": [2, 7, 13, 15, 17, 21, 24], "descript": 17, "design": 15, "detail": [2, 6, 12, 13, 15, 17, 21, 22, 24], "determin": [1, 10, 15], "dev": 13, "develop": [1, 2, 9, 11], "deviat": 4, "dfpt": 18, "dft": 21, "diagon": [13, 24], "diagonz": 7, "diagram": [2, 4, 10, 25], "dict": [6, 15], "didn": 2, "dielectr": 15, "differ": [1, 2, 4, 5, 6, 7, 10, 13, 16, 18, 19, 21, 22, 24], "difficult": 17, "difficulti": [7, 9], "digit": 2, "dim": [2, 5, 6, 12, 17, 18, 19, 21, 22, 23, 24], "dim_fc2": [2, 12], "dimens": 4, "dipol": 25, "direct": [2, 11, 15, 17, 21, 24], "directli": [15, 17], "directori": [0, 1, 2, 4, 5, 6, 8, 15, 16, 17, 18, 19, 22, 23], "disabl": [13, 16], "discuss": 24, "disord": 24, "disp": [2, 4, 6, 18, 23], "disp2": 4, "disp3": 4, "disp_dataset": 15, "disp_fc2": [2, 4, 5, 22, 23], "disp_fc3": [2, 5, 22], "disp_id": 6, "disp_ids_nodup": 6, "displac": [2, 5, 12, 16, 18, 22, 23, 25], "displai": [1, 2, 4], "distanc": [2, 15, 17], "distinguish": 7, "distribut": [2, 3, 17, 20, 23, 24], "diverg": 4, "divid": [1, 2, 4, 7, 10, 15], "divide_gp": 26, "dl": 1, "do": [2, 6, 15], "doc": [0, 4], "docstr": [2, 15, 17], "doctre": 0, "document": [1, 2, 4, 5, 8, 17, 18, 22, 24], "doe": [1, 2, 16], "doesn": [2, 4, 13], "doi": [2, 3, 17, 20], "don": 13, "done": [4, 6, 7, 10, 13, 21, 26], "dorp": 2, "dot": [1, 4, 7, 24], "doubl": [4, 12, 15], "doucment": 2, "download": [8, 13], "draw": 1, "drawback": [2, 4, 21], "drawn": 1, "drift": [4, 6, 15, 17], "drop": 2, "dsyev": [7, 24], "dsyevd": 7, "dtype": [2, 4, 12, 15], "due": [4, 21], "duplic": 6, "durat": 24, "dure": [7, 13], "dx": [3, 4], "dynam": 2, "e": [2, 4, 5, 6, 7, 10, 12, 13, 14, 15, 16, 17, 18, 19, 21, 22, 24, 26], "e40cd059": 2, "each": [1, 2, 4, 6, 7, 9, 10, 12, 14, 15, 18, 23, 25, 26], "easi": [6, 13], "easier": 2, "easiest": 13, "easili": [6, 12, 15, 19, 26], "echo": [6, 26], "edit": 13, "effect": [1, 2, 4, 5, 15, 24], "effici": [17, 21], "egrep": [6, 26], "eigenvalu": [4, 7], "eigenvector": [4, 7], "eigh": 7, "eighth": 1, "einstein": 24, "either": [7, 16, 17], "element": [1, 2, 4, 6, 7, 10, 12, 15, 21, 24], "els": [13, 26], "emerg": 24, "emploi": [4, 6, 15, 17, 19, 21], "emul": 2, "emur": 2, "en": 4, "enabl": [2, 5, 13, 16], "encompass": 24, "end": [4, 7, 12, 15, 17, 24], "energi": [2, 10, 11, 12, 17, 21, 24], "enforc": 4, "engin": [15, 26], "enough": 21, "enumer": 26, "env": [6, 26], "environ": [1, 13, 15, 18], "eq": [2, 15], "equal": [4, 10], "equat": [2, 9, 11, 20], "equiv": 4, "equival": [4, 6, 10, 24], "err": 26, "especi": [1, 2, 21], "espresso": [4, 14], "estim": [1, 4, 7, 10], "et": [4, 24], "etc": [12, 21], "eur": 24, "ev": [1, 2, 4, 10, 12, 14], "evalu": [17, 24], "even": [2, 4, 6, 15, 21], "evenli": 4, "event": 24, "everi": [2, 23], "exactli": [4, 6, 24], "exampl": [1, 2, 4, 5, 6, 7, 10, 11, 12, 13, 15, 16, 17, 18, 19, 21, 22, 23, 24, 26], "except": 4, "exchang": [4, 6, 21], "execut": [4, 5, 17, 22, 23, 26], "exhibit": 2, "exist": [2, 4, 5, 6, 15, 16, 18, 22, 23], "exmapl": 7, "exp": 10, "expand": [6, 15, 17], "expect": [2, 4, 6, 12, 13, 15, 19], "expens": 24, "experi": [15, 24], "experiment": [2, 17, 24], "explain": [1, 4, 6, 7, 13, 15, 18, 24, 26], "explan": 17, "explicitli": [10, 15], "export": 13, "express": 24, "ext": 5, "extern": [2, 4, 15, 17, 19], "extract": [4, 17], "extrapol": 21, "f": [2, 4, 6, 10, 18, 23, 24, 26], "face": 12, "factor": [4, 15, 21], "failur": 2, "fals": [2, 6, 10, 13, 15], "far": 21, "fast": 9, "faster": [1, 2, 4, 7], "fc": [1, 2, 5, 6, 16, 18, 19, 22, 23, 24, 25], "fc2": [2, 5, 6, 14, 15, 17, 18, 19, 21, 22, 23, 24, 25, 26], "fc3": [2, 5, 6, 14, 15, 17, 18, 21, 22, 23, 25, 26], "fc3r": [2, 4], "fc_calcul": 19, "fc_calculator_opt": 19, "fd": 6, "featur": [1, 17], "feel": 21, "feldman": 24, "few": [13, 17, 21], "fig": 11, "figur": [1, 21], "file": [1, 2, 5, 7, 8, 11, 13, 15, 16, 17, 18, 19, 22, 23, 24, 26], "file_io": [2, 15], "file_list": [4, 6], "file_name_tmpl": 6, "filenam": [0, 2, 4, 6, 14, 15, 16], "fill": 15, "filter": [4, 6, 17], "final": 17, "find": [2, 4, 5, 6, 7, 12, 13], "finish": [1, 7, 18, 23], "finit": [4, 6, 18], "first": [1, 4, 7, 9, 12, 15, 16, 17, 20, 21, 23, 25], "first_atom": 6, "fit": 4, "fix": [2, 4, 15], "flag": 13, "flake8": 2, "float": [7, 15], "flow": 25, "fm": 17, "follow": [1, 2, 3, 4, 5, 6, 7, 10, 11, 12, 13, 14, 15, 16, 17, 19, 21, 22, 23, 24, 25, 26], "forc": [2, 5, 7, 12, 14, 16, 18, 22, 23, 25, 26], "force_const": [2, 21], "force_set": [4, 12, 21], "forces_fc2": [4, 5, 14, 21, 22, 23], "forces_fc3": [2, 4, 5, 14, 15, 18, 21, 22, 23], "forces_second": 2, "forces_third": 2, "forg": [2, 7, 13], "format": [1, 2, 4, 12, 15], "former": [4, 24], "formul": [3, 24], "formula": 4, "found": [1, 2, 4, 5, 6, 8, 10, 11, 13, 15, 16, 17, 18, 22, 23, 24, 26], "fourier": [21, 26], "frac": [1, 4, 6, 10, 12, 15, 24], "fraction": [4, 17], "francesco": 3, "free": [1, 2, 4], "freedom": 26, "frequenc": [1, 12], "frequency_point": 4, "from": [0, 1, 2, 5, 7, 9, 10, 11, 12, 15, 16, 17, 18, 19, 21, 22, 23, 24, 25, 26], "front": 4, "fs2f2": 21, "fulfil": 21, "full": [1, 2, 6, 7, 10, 24], "full_pp": [2, 10], "fulli": 2, "function": [2, 11, 13, 15, 21, 25], "further": [1, 17, 22], "futur": 2, "g": [4, 5, 7, 10, 12, 13, 14, 15, 16, 17, 18, 19, 21, 22, 26], "g4448": 10, "ga": [2, 7, 26], "gaccum": 2, "gamma": [2, 6, 7, 15, 23, 24, 26], "gamma_": [1, 2, 4, 10, 12], "gamma_detail": 4, "gamma_n": 4, "gamma_sum_over_band": 4, "gamma_tp": 4, "gamma_u": 4, "gan": 4, "gap": 7, "gaussian": [1, 4], "gb": [7, 17], "gcaccum": 2, "gd": 4, "gener": [2, 4, 5, 6, 9, 12, 17, 24, 25, 26], "generate_displac": 15, "generate_fc2_displac": 15, "get": [5, 10, 13, 15, 22], "get_indices_from_address": 10, "gh": 0, "git": [0, 2, 13], "github": [0, 2, 4, 5, 9, 13, 17, 18, 22], "give": [1, 4, 6, 10, 12, 21, 24], "given": [1, 2, 4, 6, 7, 8, 10, 15, 16, 21, 25], "glass": [3, 4, 24], "gnuplot": 1, "go": [2, 10], "good": [1, 4, 6, 7, 13, 19, 21], "gp": [7, 23, 26], "gp1": 4, "gp2": 4, "gp3": 4, "gp_list": 26, "gp_set": 26, "gradcal": 5, "gradual": [1, 19], "grep": [6, 23], "grid": [1, 2, 7, 23, 26], "grid_address": 2, "grid_point": [23, 26], "grid_point_numb": 7, "group": [1, 2, 3, 4, 9, 10, 22], "group_veloc": 4, "guarante": 21, "guess": [15, 19, 26], "gurante": 21, "guyer": 9, "gv_by_gv": [1, 4], "gx": [2, 4, 26], "gxx": 4, "gxxx": 10, "gzip": [2, 4, 6, 17], "h5py": [4, 10, 13], "ha": [2, 4, 5, 6, 7, 8, 10, 11, 12, 13, 14, 18, 19, 21, 22, 24, 26], "half": [12, 24], "handl": 2, "happen": 2, "harmon": [2, 4, 5, 12, 24], "hartre": 14, "have": [2, 3, 4, 6, 7, 12, 13, 14, 15, 16, 17, 18, 19, 21], "hayashi": 20, "hbar": [4, 10, 24], "hdf": 23, "hdf5": [1, 2, 5, 6, 7, 13, 14, 17, 18, 21, 22, 23, 24, 26], "hdf5_use_file_lock": 13, "heat": [1, 10], "heat_capac": [2, 4], "heavi": 4, "help": [3, 13, 15, 17], "helper": 15, "here": [4, 5, 6, 7, 9, 10, 15, 17, 18, 19, 26], "high": [1, 4, 21], "higher": [1, 5, 21], "highli": 7, "hiroyuki": 20, "hook": 6, "hopefulli": 7, "hour": 1, "how": [4, 12, 13, 15, 18, 21], "howev": [5, 7, 9, 15, 21, 26], "hsv": 1, "html": [0, 1, 2, 4, 5, 13, 18, 22], "http": [1, 2, 3, 4, 5, 9, 11, 13, 17, 18, 22], "huge": 6, "i": [0, 1, 2, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 21, 22, 23, 24, 25, 26], "ichiro": 4, "idea": [4, 21], "ideal": 4, "ident": 7, "ignor": [1, 4, 12], "ii": [4, 12], "illustr": 25, "imag_self_energi": 12, "imaginari": [2, 10, 11, 12, 21], "immedi": 19, "imperfect": 4, "implement": [2, 3, 7, 11, 15, 17, 20, 21], "import": [4, 6, 10, 12, 13, 15, 17, 26], "impos": 6, "improv": [2, 4, 17, 22], "includ": [1, 2, 4, 5, 6, 9, 11, 13, 22, 25], "incompat": 2, "incorrectli": 2, "increas": [1, 4, 7, 17, 19, 21], "inde": 3, "independ": [4, 7, 15, 23], "index": [0, 1, 2, 4, 6, 7, 12, 23], "indic": [7, 12, 23, 26], "induc": [5, 22], "inelast": 20, "inform": [2, 4, 6, 7, 12, 13, 15, 17, 18, 19], "infrom": 2, "infti": 4, "init": 13, "init_phph_interact": 15, "initi": [2, 4, 13, 19], "initio": 6, "inner": 13, "input": [2, 5, 11, 15, 19, 21, 22, 25], "insensit": 4, "insert": [4, 5], "instal": [2, 7, 10, 16, 19], "instanc": 15, "instanti": [2, 15], "instati": 2, "instead": [1, 2, 4, 19, 23], "institut": 11, "int": [1, 4, 26], "int32": 4, "int_": 2, "int_0": 4, "intc": 2, "integ": [2, 4], "integr": [2, 7, 10, 21, 23], "intel": 7, "intens": 21, "interact": [1, 2, 4, 10, 11, 17, 18, 21, 25], "interband": 24, "interfac": [2, 5, 6, 11, 15, 17, 18, 22], "interface_mod": 15, "intermedi": 24, "intermediari": 17, "intern": 24, "interv": 4, "introduc": [1, 2, 11, 16, 19], "introduct": 11, "inv": [7, 24], "invari": [2, 4], "invers": 24, "invert": 17, "invock": 2, "invok": [4, 5, 14, 17, 18, 22, 23], "involv": [17, 21], "io": [2, 5, 6, 9, 13, 18, 22], "ipython": [4, 10, 15], "ir_grid_point": [4, 7, 23, 26], "irreduc": [2, 4, 7, 10, 23, 26], "irrespect": 14, "isao": [3, 20], "ise": [2, 12], "iso": [4, 10], "isol": [2, 13], "isort": 2, "isotop": [2, 5, 10, 24], "issu": 3, "iter": 15, "its": [1, 4, 10, 12, 17, 21, 26], "itself": 18, "j": [1, 2, 3, 4, 6, 10, 17, 20, 24, 26], "jan": 13, "janssen": 13, "jdo": [2, 11], "jet": 1, "jl": 6, "job": 26, "join": [6, 26], "joint": [2, 11, 12], "jonathan": 2, "journal": [2, 3], "jp": 2, "jpcm": [3, 11], "jpn": 20, "jpsj": [2, 11], "jun": 3, "jupyt": 15, "just": [2, 4, 7, 21], "k": [1, 4, 7, 10, 20, 21, 22, 24], "k_": [10, 24], "k_c": 24, "k_p": 24, "k_p_exact": 24, "k_p_rta": 24, "k_t": 24, "k_tot": 24, "kaccum": 2, "kappa": [1, 2, 4, 7, 24, 26], "kappa_": [1, 10, 24], "kappa_p": 24, "kappa_t": 24, "kappa_unit_convers": 4, "kappa_xx_at_index_30": 10, "karttunen": 2, "kb": 11, "kcl": 20, "kcm": 9, "kde": 1, "kdeplot": 2, "kei": [0, 2, 4], "keiyu": 20, "kept": 6, "keyword": [2, 5, 18, 22], "know": [13, 21], "knowledg": 21, "known": 9, "kramer": 4, "kronig": 4, "krumhansl": 9, "l": [1, 2, 4, 6, 7, 12, 15], "l_": 1, "l_0": 1, "la": 24, "laeter": 4, "lambda": [1, 2, 4, 10, 12], "lambda_1": 4, "lambda_2": 4, "languag": 7, "lapack": 24, "laptop": 17, "larg": [2, 4, 6, 7, 15, 19], "larger": [1, 2, 4, 6, 7, 19, 23], "largest": 7, "last": [1, 7, 12, 17, 23], "later": [2, 4, 10], "latest": 2, "latter": [4, 15, 24], "lattic": [2, 4, 7, 10, 11, 17, 18, 19, 20, 25, 26], "launch": 13, "laurent": [3, 20], "layer": 17, "lbte": [2, 7, 24], "lda": 15, "ldot": 15, "learn": 24, "least": 25, "left": [4, 10, 15], "len": [4, 15, 26], "less": 4, "lesssim": 24, "let": [1, 12, 13, 18, 21], "lett": [3, 7, 24], "level": [2, 15, 17], "libbla": 13, "libgomp1": 13, "liblapack": 13, "librari": [2, 7], "lifetim": [2, 3, 4, 10, 11, 20, 21, 23, 24], "like": [1, 2, 4, 7, 12, 15, 17, 24], "lim_": 4, "limit": [5, 7, 18, 22], "linalg": [6, 7, 15, 17], "line": [1, 2, 4, 5, 6, 12, 15], "linear": [2, 3, 4, 13, 15, 21], "linewidth": [2, 4, 11, 24], "link": [0, 3, 13], "linux": 13, "list": [4, 6, 7, 9, 10, 13, 17], "listinfo": 11, "littl": [2, 26], "ll": 2, "lo": 20, "load": [2, 4, 10, 17, 19, 24, 26], "loader": 2, "loadtxt": 15, "locat": [1, 4, 6, 19], "lock": 13, "log": [4, 7, 17, 26], "log_level": 15, "loglevel": 4, "long": [7, 23, 25], "longer": 4, "longest": 7, "look": 1, "loop": 13, "lot": 2, "low": [1, 9, 15, 24], "ltc": 25, "lw": 2, "lzf": 4, "m": [0, 7, 10, 24], "m111111": [1, 4, 7, 10], "m191919": [4, 24, 26], "m202020": 10, "m323220": 10, "m_1": 15, "m_2": 15, "m_3": 15, "m_i": 15, "maco": 13, "macroscop": 15, "made": [2, 4, 10, 13, 18], "mai": [1, 4, 6, 7, 10, 11, 12, 13, 15, 17, 18, 19, 21, 22, 23, 26], "mail": [9, 13], "main": [9, 15, 16], "mainli": 0, "maintain": 13, "mainten": [2, 9], "major": 2, "make": [0, 1, 2, 5, 7, 13, 24], "make_r0_averag": 2, "manag": 17, "mandatori": 23, "mani": [2, 4, 6, 7, 15, 16, 23, 26], "manner": 4, "manual": [4, 5, 13, 22], "manuscript": 2, "map": [1, 4, 6], "mar": 3, "mark": 2, "marzari": [3, 24], "mass": [2, 15], "mass_vari": 2, "master": 7, "match": 12, "mater": 24, "materi": [4, 11, 21, 24], "mathbf": [1, 2, 4, 6, 10, 12, 15, 24], "mathcal": [4, 24], "mathrm": [4, 10, 12, 15], "matplotlib": [1, 2, 13], "matric": [7, 13, 15], "matrix": [2, 4, 6, 17, 24, 25], "matter": [3, 20], "mauri": [3, 24], "max": [4, 6, 15, 17], "maximum": [1, 24], "mayb": 15, "md": [2, 4], "mean": [1, 2, 4, 10, 15, 19], "measur": 20, "mechan": 24, "member": 10, "memor": 10, "memori": [2, 4, 9, 15, 17, 19], "merg": 2, "mesh": [1, 2, 5, 6, 7, 16, 18, 21, 22, 23, 24, 26], "mesh_numb": [10, 15], "messag": 11, "met": 2, "method": [2, 7, 10, 15, 17, 21, 23, 24], "metr": 4, "mfp": 10, "mgo": 10, "michel": 3, "micrometr": [4, 10], "min": 4, "mind": 2, "miniconda": 13, "miniforg": 13, "minim": 15, "minimum": 15, "minor": 2, "minu": 17, "minut": 1, "miss": [2, 4], "mistak": 2, "mix": 7, "mizokami": 20, "mk": 1, "mkdir": 13, "mkl": 13, "mkl_num_thread": 13, "mmlp": 17, "modal": 1, "mode": [1, 2, 6, 15, 17, 20, 21, 24], "mode_kappa": [2, 4, 10], "model": [15, 17, 25], "modern": [2, 13], "modif": 13, "modifi": [2, 4, 5, 10], "modul": [16, 22], "monitor": 17, "month": 3, "more": [1, 2, 4, 7, 12, 13, 15, 17, 19, 21, 23, 24], "most": [2, 4, 7, 15, 21], "mostli": [4, 12], "mount": 13, "mpi": 26, "mspp": 2, "much": [2, 4, 6, 15, 21], "multipl": [4, 7, 12, 13, 21], "multiple_sigma": 2, "multipli": [7, 10], "multithread": [2, 7], "multithreaded_bla": 13, "multithred": 13, "must": [2, 4, 5, 6, 7, 13, 17, 18, 19, 22], "mv": 6, "mxxx": [2, 4, 7, 10, 26], "n": [1, 4, 13, 15, 21, 24, 26], "n_": [4, 24], "n_1": 15, "n_2": [4, 15], "n_3": 15, "n_i": 15, "n_u": 2, "na": 17, "nabla_": 10, "nac": [2, 5, 6, 10, 15, 16, 17, 24, 25], "nac_param": 15, "nacl": [17, 19, 20], "name": [1, 2, 5, 7, 10, 18, 19, 22, 23, 26], "nan_param": 15, "nanobind": [2, 13], "nanotransport": 9, "nat": [3, 24], "nation": 11, "natphi": 3, "natur": [3, 4], "ndarrai": 15, "nearli": 7, "neccesarri": 26, "necessari": [1, 2, 4, 5, 6, 7, 13, 14, 15, 16, 17, 18, 19, 21, 23, 26], "need": [1, 2, 4, 5, 6, 7, 13, 21, 22], "neg": 7, "neglig": [4, 24], "neq": [4, 24], "nest": 13, "net": 11, "network": 7, "new": [2, 11], "next": 7, "nf": 13, "nicola": 3, "nint": 15, "node": [7, 26], "nois": 21, "non": [2, 7, 13, 16, 17, 19, 25], "nonac": 16, "none": [4, 6, 17], "normal": [1, 4, 7, 15], "normali": 4, "notat": 1, "note": [4, 5, 6, 13, 22, 24], "notebook": 15, "noth": 1, "notifi": 9, "now": [2, 15], "np": [4, 7, 10, 12, 15, 24], "nu": 2, "nucl": 24, "null": 7, "num": [7, 19, 26], "num_atom": 12, "num_atoms_in_primitive_cel": 15, "num_atoms_in_supercel": [12, 15], "num_patom": 4, "num_satom": 4, "num_supercel": [12, 15], "number": [1, 2, 3, 4, 5, 6, 7, 13, 15, 17, 18, 19, 21, 22, 23, 24, 26], "number_of_pairs_in_cutoff": 6, "numer": [4, 7], "numpag": 3, "numpi": [2, 4, 6, 10, 12, 13, 15, 17], "o": [5, 6, 7, 10, 13, 14, 16, 24, 26], "observ": 21, "obtain": [2, 4, 5, 6, 7, 10, 11, 15, 17, 18, 21, 22, 23, 24, 25, 26], "occur": 2, "oct": 3, "off": [1, 2, 4, 6], "often": [1, 4, 13], "ok": [7, 21], "old": [2, 13], "omega": [1, 4, 12, 24], "omega_": [1, 2, 4, 10, 12], "omega_0": 1, "omit": 6, "onc": [6, 7, 15, 16, 17, 23, 26], "one": [1, 2, 4, 5, 6, 7, 13, 15, 16, 17, 18, 22], "ones": 13, "onli": [1, 2, 6, 7, 12, 13, 15, 17, 18, 24], "open": [3, 11, 20, 26], "openblas_num_thread": 13, "openmp": [2, 17], "oper": [4, 11, 15, 16, 24], "opt": [2, 6, 19], "optim": 17, "option": [2, 5, 6, 7, 10, 12, 13, 14, 16, 17, 18, 21, 22, 23, 24, 26], "optpars": 2, "order": [2, 5, 6, 7, 12, 14, 17, 18, 21, 22, 23, 24, 25], "ordin": [4, 10], "org": [1, 3, 4, 13], "orig": 6, "origin": 1, "orrd": 1, "other": [1, 2, 4, 6, 7, 13, 14, 21, 24, 25], "otherwis": [2, 4, 15], "otim": [1, 10], "our": [6, 15, 21], "out": [2, 4, 6, 9, 10, 15, 18, 22, 24], "outer": [1, 10, 13, 15], "output": [1, 2, 4, 5, 6, 13, 16, 17, 19, 24], "over": [2, 4, 7, 10, 15, 16, 24, 26], "overestim": [2, 21], "overhead": [4, 26], "overrid": 2, "overwrit": [4, 6], "overwritten": 4, "oxford": 24, "p": [1, 4, 12, 24], "p3yaml": 6, "p_": [1, 2, 4, 10], "pa": [2, 6, 12, 17, 18, 19, 23], "packag": [2, 5, 7, 8, 18], "page": [0, 3, 4, 7, 13, 24], "pair": [2, 15], "pair_dist": 6, "paper": [4, 6, 11, 17, 24], "parallel": 13, "parallelepip": 15, "param": [2, 15, 17], "paramet": [2, 5, 16, 19, 21, 22, 25], "pars": [6, 12], "parse_born": 15, "parser": [2, 5, 15, 18, 22], "part": [2, 7, 10, 11, 12, 13, 15, 21, 26], "partial": 6, "particl": [4, 24], "pass": [1, 6, 17], "past": 10, "path": [1, 2, 4], "paticular": 2, "pattern": 15, "pbe": [7, 26], "pbesol": [1, 4, 6, 7, 8, 24], "pe": 26, "peierl": 24, "peopl": 21, "percent": 17, "perfect": 4, "perform": [2, 6, 7, 13, 15, 17, 19, 23, 25], "period": 22, "permut": 2, "ph": [2, 4, 6, 7, 17], "ph000": 19, "ph0000": 19, "ph3": [10, 15], "ph3yml": 15, "phi_": [2, 4, 6, 10, 12], "phon3pi": 2, "phono": 9, "phono3pi": [2, 4, 7, 8, 10, 12, 14, 17, 19, 20, 21, 24, 25, 26], "phono3py_disp": [1, 2, 4, 10, 14, 15, 16, 17, 18, 19, 21, 23], "phono3py_disp_dimfc2": 15, "phono3py_disp_rd": 19, "phono3py_displ": 23, "phono3py_mlp_eval_dataset": 17, "phono3py_param": [4, 17], "phono3py_xxx": 16, "phono3py_yaml": [6, 15], "phono3pyyaml": [6, 15], "phono3y_param": 4, "phonon": [2, 3, 5, 9, 10, 11, 12, 18, 21, 22, 23, 24, 25, 26], "phonon3": 15, "phonon_dataset": 15, "phonon_forc": 15, "phonon_supercell_matrix": [2, 15], "phonon_supercells_with_displac": 15, "phonon_tp": 4, "phonondb": 11, "phonopi": [2, 3, 4, 5, 8, 9, 11, 12, 13, 15, 17, 18, 20, 22, 23], "phonopyatom": 15, "phoonon": 4, "phy": [3, 4, 7, 17, 20, 24], "physic": [1, 2, 3, 4, 10, 11, 15, 21], "physrevb": 3, "physrevlett": 3, "physrevx": 3, "physta": 9, "pi": [4, 10], "pick": 1, "pico": 10, "piec": [4, 7, 26], "pinv": [6, 7, 15, 17], "pip": [13, 19], "pipelin": 4, "pitfal": 13, "place": [2, 17], "plain": 10, "plan": 2, "plane": [1, 21], "pleas": [3, 4, 9, 11, 13, 16, 17], "plot": [1, 2, 7, 9, 21, 24], "plu": 17, "pmatrix": [12, 15], "pmlp": 17, "png": 1, "point": [1, 2, 7, 12, 21, 22, 23, 26], "polar": 5, "polymorph": 20, "polynomi": 17, "popul": [4, 24], "popular": 7, "poscar": [2, 4, 6, 12, 14, 15, 17, 19, 23, 24], "poscar_fc2": [4, 23], "posit": [2, 7, 17], "possibl": [2, 5, 13, 21], "possibli": 21, "potenti": [13, 21], "pp": [2, 7, 10], "pr": 2, "practic": [15, 24], "prb": 11, "pre": [2, 22], "predict": 24, "prefer": 4, "prefix": [2, 6], "prepar": [2, 11, 14, 15, 22], "present": [1, 7, 19, 21], "previou": [2, 10, 21], "previous": 2, "primari": 2, "primit": [1, 2, 6, 7, 12, 15, 17, 22, 24, 25], "primitive_ax": 2, "primitive_matrix": [2, 4, 15], "princip": 4, "principl": [9, 15, 20, 25], "print": [6, 15, 23, 26], "printf": [23, 26], "probabl": [2, 7, 13, 18], "problem": [2, 23], "procedur": [2, 7, 17, 23], "process": [4, 13, 15, 17], "produce_fc": 15, "produce_fc3": 15, "product": [1, 4, 10], "program": 5, "project": [3, 9], "propag": 24, "proper": [4, 15, 18], "properli": [13, 15], "properti": [2, 4, 5, 7, 10, 11, 15, 17, 18, 25], "provid": [2, 4, 7, 15, 16, 17, 24, 25], "pseudo": 24, "publish": 3, "pure": 4, "purpos": [4, 15], "push": 0, "put": [2, 4], "pw": [4, 11, 14], "pwscf": [2, 8], "py": [0, 2, 7, 8, 9, 13, 26], "pydocstyl": 2, "pypi": [2, 17], "pypolymlp": [2, 4], "pypolymlpparam": 17, "pyproject": [2, 13], "python": [0, 2, 6, 7, 11, 13, 15, 16, 17, 26], "python3": 2, "pythonpath": 13, "pyyaml": 13, "q": [1, 2, 6, 12, 21, 23, 24, 26], "q_direct": 2, "q_triplet": 4, "qe": [1, 11, 14, 18], "qpoint": [4, 10], "qsub": 26, "qualiti": 4, "quantiti": 19, "quantum": [4, 14, 24], "question": 11, "queue": 26, "quit": 26, "r": [0, 4, 6], "race": 2, "rai": 20, "ran": 1, "randan": [4, 6], "random": 2, "random_displac": 19, "random_displacements_fc2": 19, "random_se": 19, "randomli": 2, "rang": [1, 4, 6, 15, 24, 25, 26], "rare": 2, "rate": 4, "rather": 1, "ratio": 6, "rd": [2, 17, 19], "re": [2, 21, 26], "read": [1, 2, 5, 6, 7, 12, 15, 16, 17, 18, 19, 22, 23, 24, 26], "read_crystal_structur": 15, "read_gamma": [2, 26], "readabl": 2, "reader": 24, "readi": 15, "reaem": 2, "real": [2, 7, 11, 12], "realist": 7, "reason": [6, 26], "receipt": [2, 13], "recent": 18, "recip": 13, "reciproc": [2, 6, 10, 15, 21], "recogn": 4, "recommend": [1, 4, 5, 6, 7, 10, 13, 15, 17, 26], "reconsid": 21, "record": 15, "recov": [2, 4], "red": 7, "reduc": [4, 6, 7, 10, 17, 21], "reduct": [2, 4], "redund": [2, 15], "ref": 22, "refactor": 2, "refer": [4, 6, 17, 24], "regim": 24, "region": 1, "regress": 17, "rel": 2, "relat": [2, 4, 7, 9, 11, 18, 25], "relax": [4, 5, 10, 11, 15, 22], "releas": [2, 13], "relev": [17, 24], "reli": [7, 13], "remain": [17, 24], "remov": [2, 4, 6, 13], "renam": [2, 4, 19, 21], "renew": 2, "renorm": 21, "repeat": 7, "replac": [2, 4, 5, 6, 16], "report": [11, 24], "repositori": 0, "repres": [4, 17], "reproduc": 21, "repump": 24, "requir": [2, 4, 6, 7, 13, 15, 16, 19, 21, 23, 25], "research": 17, "reserv": 17, "reshap": [12, 15], "residu": [2, 4], "resolut": 1, "resourc": [6, 15, 17], "respect": [1, 2, 4, 5, 6, 12, 14, 15, 21, 22], "restart": 13, "result": [1, 2, 4, 7, 12, 17, 18, 22, 24, 26], "reus": 17, "rev": [3, 4, 7, 20, 24], "revers": 10, "review": [3, 17], "rewritten": 2, "right": [4, 10, 15], "rightarrow": [4, 21], "riper": 22, "rm": [0, 24], "rmse": 17, "robust": 5, "roughli": [1, 4, 15], "routin": 13, "rst": 0, "rsync": 0, "rta": [1, 2, 4, 7, 10, 21, 26], "rule": 4, "run": [1, 2, 4, 7, 10, 13, 15, 17, 18, 19, 23, 26], "run_thermal_conduct": 15, "runcry17": 5, "runngin": 10, "ry": 14, "s41567": 3, "sacrific": 6, "safer": 7, "same": [2, 4, 5, 6, 8, 10, 12, 13, 14, 15, 16, 17, 18, 19, 22, 23, 24], "sampl": [1, 2, 7, 10, 21, 24], "sampli": 4, "satisfact": 1, "satoshi": 20, "satur": 1, "save": [1, 2, 6, 7, 15, 17, 26], "savetxt": 12, "scale": 7, "scaled_posit": 15, "scarifi": 4, "scatter": [2, 5, 10, 20], "scf": 22, "scfconv": 22, "scheme": 4, "scienc": 11, "scikit": [2, 13], "scipi": [1, 13], "script": [1, 2, 4, 9], "sdx": 4, "search": [2, 4, 15], "second": [1, 4, 5, 10, 12, 15, 21, 22, 23, 24, 25], "second_atom": 6, "secondari": 2, "section": [4, 7, 10, 17], "sed": [6, 26], "see": [1, 2, 4, 5, 6, 7, 10, 11, 12, 13, 15, 16, 18, 22, 24, 26], "seed": 19, "seem": [1, 21], "seismic": 1, "seitz": 4, "seko": 17, "sekocha": 17, "select": [4, 6, 7, 17], "self": [2, 10, 11, 12, 21], "semi": 2, "semiconductor": 9, "send": 7, "separ": [1, 4, 17, 23], "seprat": 4, "sequenti": [4, 23], "seri": [23, 24], "set": [0, 1, 2, 5, 6, 7, 12, 13, 15, 17, 18, 21, 23, 25, 26], "setup": [2, 7, 13], "seventh": 1, "sever": 4, "sh": 26, "shape": [2, 4, 10, 12, 15], "shell": 13, "shin": 4, "short": 26, "shortcut": [4, 19], "shorter": [6, 15], "should": [4, 5, 6, 7, 9, 10, 13, 21, 22, 26], "show": [1, 2, 4, 6, 7, 10, 21, 24], "shown": [2, 4, 6, 7, 10, 12, 13, 15, 18, 25, 26], "si": [1, 2, 4, 5, 7, 8, 18, 21, 22, 24, 26], "side": [1, 2], "sigma": [2, 7, 21, 23], "sigma_": 4, "sigma_cutoff": 2, "sigma_cutoff_width": 2, "sign": 7, "significantli": 7, "silicon": [2, 8], "sim": 4, "simga": [2, 4], "similar": [2, 4, 7, 12, 15, 19, 25], "similarli": [2, 4, 7, 16, 19, 26], "simoncelli": [3, 24], "simpl": [2, 4], "simpli": [4, 6, 7, 13, 15], "simultan": [2, 4, 17], "sinc": [1, 4, 6, 7, 21, 23, 26], "singl": [1, 4, 10, 26], "sio2": 20, "site": [2, 5, 18, 22], "size": [2, 4, 6, 7, 19, 23], "skelton": [2, 9], "slightli": [2, 4, 10], "slower": [2, 7], "small": [2, 4, 5, 7, 21, 22], "smaller": [1, 2, 4, 7, 11, 15, 24], "smallest": 4, "smear": [2, 4, 7, 10, 21, 23], "smrt": 10, "snapshot": 17, "snippet": 15, "so": [2, 4, 5, 6, 7, 12, 13, 15, 19, 22, 26], "soc": [20, 24], "societi": 3, "softwar": 11, "solid": [3, 24], "solut": [2, 4, 9, 11], "solv": [7, 24], "solver": 4, "some": [1, 2, 6, 10, 15, 16, 21, 26], "someth": 13, "sometim": [4, 6], "sort": 6, "sourc": 2, "sourceforg": 11, "sp": [2, 17, 19], "space": [2, 6, 7, 10, 12, 15, 19, 21], "spacegroup": [6, 17], "spars": 7, "sparse_dot_mkl": 4, "sparser": 7, "special": [4, 13, 14], "specif": [4, 10, 13, 17, 24], "specifi": [1, 2, 4, 5, 6, 7, 10, 14, 15, 17, 18, 19, 21, 22, 24, 26], "spectral": [2, 11, 25], "spectrum": [2, 4], "spglib": [2, 13, 17], "sphinx": 0, "split": [17, 26], "sqrt": 15, "stabl": [4, 7], "standard": [4, 13, 17], "star": 10, "start": [1, 7, 12, 17, 21], "state": [11, 12], "std": [6, 26], "step": [1, 5, 6, 15, 18, 23, 25], "still": 4, "store": [2, 4, 7, 12, 14, 15, 17, 19, 23, 24, 26], "store_dense_gp_map": [2, 10], "store_dense_svec": 2, "stp": [2, 7], "strage": 2, "straightforward": [7, 17], "strategi": [3, 20], "strengh": 2, "strength": [2, 4, 15, 21], "strict": 13, "string": [16, 17], "strongli": [4, 21], "structur": [1, 2, 4, 6, 12, 16, 17, 18, 19, 21, 22], "studi": 22, "style": [2, 9], "subdirectori": 22, "subsequ": 17, "subtract": [2, 4], "sudo": 13, "suffer": 12, "suffic": 21, "suitabl": 17, "sum": [1, 2, 4, 10], "sum_": [1, 2, 4, 10, 24], "sum_j": 4, "summar": [11, 14], "summari": [6, 7, 17], "summat": 4, "supecel": 19, "supercel": [2, 5, 11, 12, 17, 18, 19, 21, 22, 23, 25], "supercell_fc2": [5, 22], "supercell_matrix": [2, 15], "supercell_out": 4, "supercells_with_displac": 15, "superimpos": 1, "support": [2, 4, 9, 11, 13, 15, 17, 26], "suppos": [4, 6, 7, 23, 26], "suresh": 24, "switch": [1, 7], "sx": 4, "sxxx": 10, "sy": 26, "sym": [2, 4, 6, 16, 22], "symbol": 15, "symfc": [2, 17, 19], "symmetr": [4, 5, 7, 10, 15, 16, 17, 18, 21, 22, 23, 24], "symmetri": [1, 2, 5, 6, 10, 15, 17, 18, 19, 21, 22, 23, 24], "symmetrize_fc2": 4, "symmetrize_fc3": 4, "system": [2, 4, 5, 7, 13, 14, 17, 26], "systemat": [4, 19], "t": [2, 7, 10, 13, 16, 17, 24], "tabl": [4, 6], "tadano": [3, 20], "tag": 2, "tail": 4, "take": [1, 7, 23], "taken": 24, "tamura": 4, "tanaka": [3, 20], "tar": 17, "target": 17, "task": 17, "tau": [10, 24], "tau_": [1, 10], "tc_la2zr2o7": 24, "techniqu": 15, "tee": [1, 6], "tell": 21, "temp": 7, "temp_index": 4, "temperatur": [2, 7, 24], "tempertur": 4, "templat": 5, "template3": 5, "ten": 23, "tend": 15, "tensor": [4, 10, 15, 24], "term": [2, 16, 17, 19, 24, 25], "termin": 15, "ternari": 17, "terumasa": [3, 20], "test": [2, 4, 5, 9, 17, 22], "tetrahedron": [2, 7, 21, 23, 24], "text": [1, 2, 4, 6, 7, 10, 14, 21], "than": [1, 2, 4, 6, 7, 11, 15, 21, 23, 24], "thei": [1, 2, 4, 5, 6, 7, 15, 18, 21, 22, 23, 26], "them": [4, 6, 7, 15, 25, 26], "theoret": 11, "theori": [3, 21, 24], "therefor": [1, 2, 4, 5, 6, 7, 12, 15, 17, 18, 21, 22, 26], "therein": 24, "thermal": [2, 3, 4, 5, 6, 7, 9, 10, 11, 17, 18, 19, 20, 22, 23, 24, 25, 26], "thi": [0, 1, 2, 4, 5, 6, 7, 10, 11, 12, 13, 15, 16, 17, 18, 19, 21, 22, 23, 24, 26], "thing": 21, "third": [2, 4, 5, 6, 12, 15, 21, 22, 23, 25], "thm": [2, 21, 23], "those": [1, 2, 4, 6, 7, 10, 12, 13, 16, 17, 18, 21, 26], "though": [4, 6, 7, 15, 26], "thread": 17, "three": [1, 4, 6, 10, 12, 21, 25], "threshold": 1, "through": [7, 15, 16], "thu": [2, 24], "thz": [1, 4, 10, 12, 21], "time": [1, 2, 4, 5, 7, 10, 11, 13, 15, 17, 19, 21, 22, 23, 26], "titl": 3, "tmax": 24, "tmin": 24, "toctre": 0, "togeth": [1, 2, 4, 6, 7, 21], "togo": [3, 11, 17, 20], "tolde": 5, "toml": [2, 13], "too": [2, 15], "tool": 2, "top": 0, "total": [7, 17, 24], "tprop": 4, "train": 17, "transform": [2, 4, 15, 21, 26], "translat": [2, 4, 6], "translation": 4, "transport": [4, 9, 11, 20], "treat": [2, 7, 24], "treatment": [2, 4], "tri": [4, 13], "trigger": 2, "triplet": [2, 4, 6, 12], "triplt": 4, "triptl": 4, "trivial": [17, 21], "true": [1, 2, 6, 10, 12, 15], "try": [2, 6, 15], "tstep": 24, "tsutsui": 20, "tsym": 2, "tune": 2, "tunnel": 24, "turbomol": [2, 11, 14], "twice": [1, 17, 21], "two": [4, 5, 6, 7, 12, 13, 16, 17, 20, 21], "tx": 4, "txt": [2, 13], "txxx": 4, "type": [1, 2, 4, 12, 15, 16], "typehint": 2, "u": [1, 4, 12, 13], "ultra": 24, "ultralow": [4, 24], "umklapp": 4, "unchang": 24, "under": [1, 2, 4, 9, 15, 16, 23], "underestim": 21, "understand": 4, "understood": 1, "unifi": 3, "uniform": [4, 16, 21], "uniq": 6, "uniqu": [1, 4, 15], "unit": [1, 2, 4, 5, 6, 10, 12, 15, 17, 18, 21, 22, 25], "unitcel": [4, 6, 12, 14, 15, 17, 19, 23], "universitat": 9, "unless": [4, 18, 26], "unnecessari": [4, 7, 13, 15], "unspecifi": [4, 16], "until": 10, "up": [1, 2, 15, 17], "updat": [0, 2, 4], "upper": 6, "url": 3, "us": [2, 3, 5, 6, 8, 9, 11, 12, 14, 16, 18, 19, 21, 22, 23, 25, 26], "usabl": [2, 4, 15, 19], "usag": [2, 4, 10, 16, 17, 21, 26], "use_grg": 15, "use_mkl": 4, "user": [1, 2, 9, 11, 13, 15, 25], "usr": [6, 26], "usual": [0, 2, 4, 10, 13, 15, 21, 23, 24], "v": [1, 4, 6, 10, 17, 19, 24], "v1": 2, "v2": [2, 16], "v3": 2, "v_0": [1, 10], "v_g": 4, "val": [4, 6], "valid": 5, "valu": [1, 2, 4, 6, 7, 10, 11, 21], "varepsilon": 4, "variabl": [13, 15], "varianc": 2, "vasp": [2, 6, 8, 11, 14, 15, 17, 19], "vasprun": [2, 4, 6, 17, 19, 23], "vasprun_xml": [17, 19], "vassen": 24, "vector": [1, 4, 15, 17], "veloc": [1, 2, 4, 10, 24], "veri": [2, 4, 6, 7, 13, 19, 21, 23], "version": [1, 4, 10, 17], "via": [9, 15, 19], "virtual": 13, "visit": 11, "volum": [1, 3, 21, 24], "vvv": 13, "w": [1, 7, 10, 24], "wa": [1, 2, 6, 10, 13, 15, 17, 19], "wai": [2, 4, 7, 9, 13, 15, 16, 23], "wan": 24, "want": [4, 6, 9, 10, 12, 15, 23], "watch": [4, 6, 10, 17], "wave": [4, 21, 24], "wavepacket": 24, "wavevector": 24, "wc": 6, "we": [1, 4, 5, 6, 7, 15, 21, 22, 24, 25], "weak": 4, "weaker": 21, "web": [0, 4, 5, 18, 22], "weight": [11, 12], "well": [7, 24], "were": [2, 6, 7, 10, 15, 17, 19], "wgp": [2, 7, 23, 26], "what": [5, 12, 22], "whcih": 2, "when": [1, 2, 4, 5, 6, 7, 10, 12, 13, 15, 16, 17, 18, 19, 21, 22, 23, 25], "whenev": 4, "where": [1, 2, 4, 7, 10, 15, 18, 19, 23, 24, 25], "wherea": 15, "whether": [6, 21], "which": [1, 2, 3, 4, 6, 7, 13, 15, 17, 19, 23, 24, 25, 26], "while": [17, 24], "who": 2, "whose": [2, 7], "width": [10, 21, 23, 24], "wigner": 11, "wigner_la2zr2o7": 24, "wihtout": 2, "within": [4, 21], "without": [0, 1, 2, 4, 6, 7, 14, 21, 23], "work": [1, 2, 4, 13, 15, 16, 25, 26], "workflow": 15, "workload": [4, 7], "wrapper": [7, 13], "write": [2, 6, 7, 10, 12, 23, 24, 26], "write_detailed_gamma": 2, "write_fc3_dat": 2, "write_gamma": [2, 12, 26], "write_gamma_detail": [2, 12], "write_grid_address": 2, "write_triplet": 2, "written": [2, 4, 6, 7, 8, 10, 12, 13, 15, 17], "wrong": [2, 13], "wrongli": 2, "www": [3, 13], "x": [1, 2, 3, 4, 6, 7, 10, 15, 17, 20, 24], "x86": 13, "xml": [2, 4, 6, 17, 19, 23], "xvfa": 17, "xx": [1, 7, 10, 17, 24], "xxx": [2, 4, 5, 18], "xxxxx": [2, 4, 5, 6, 23], "xxy": 15, "xy": [1, 7, 10, 24], "xyx": [15, 17], "xyz": 6, "xz": [1, 7, 10, 17, 24], "xzy": 6, "y": 1, "yaml": [1, 2, 4, 5, 7, 10, 14, 15, 16, 17, 18, 21, 22, 23, 26], "yang": 24, "year": 3, "yet": [2, 8], "yield": 24, "you": [3, 4, 10, 12, 13, 22, 23], "your": [1, 12, 13], "your_shel": 13, "yxx": 15, "yxz": 6, "yy": [1, 7, 10, 15, 24], "yz": [1, 7, 10, 24], "zero": [2, 4, 6, 7, 10], "zhang": 24, "zone": [2, 3, 7, 10, 20, 23, 24], "zr": 24, "zsh": [18, 26], "zyi": 17, "zz": [1, 6, 7, 10, 17, 24], "zzz": 17}, "titles": ["How to write phono3py documentation", "Auxiliary tools", "Change Log", "How to cite phono3py", "Command options / Setting tags", "CRYSTAL &amp; phono3py calculation", "Force constants calculation with cutoff pair-distance", "Direct solution of linearized phonon Boltzmann equation", "Examples", "External tools", "How to read the results stored in hdf5 files", "Welcome to phono3py", "Input / Output files", "Installation", "Interfaces to calculators", "Phono3py API", "phono3py-load command", "Force constants calculation using pypolymlp (machine learning potential)", "Quantum ESPRESSO (pw) &amp; phono3py calculation", "Force constants calculation with randan displacements of atoms", "References", "Tips", "TURBOMOLE &amp; phono3py calculation", "VASP &amp; phono3py calculation", "Solution of the Wigner transport equation", "Workflow", "Workload distribution"], "titleterms": {"0": 2, "1": [2, 17], "10": 2, "11": 2, "12": 2, "13": 2, "14": 2, "15": 2, "16": 2, "17": 2, "18": 2, "19": 2, "2": 2, "20": 2, "2015": 2, "2016": 2, "2017": 2, "2018": 2, "2019": 2, "2020": 2, "2021": 2, "2022": 2, "2023": 2, "2024": 2, "21": 2, "22": 2, "23": 2, "24": 2, "25": 2, "26": 2, "27": 2, "28": 2, "29": 2, "2nd": 15, "3": [2, 17], "30": 2, "31": 2, "3rd": [4, 15], "3x3": 15, "4": [2, 17], "5": [2, 17], "6": 2, "7": [2, 17], "8": 2, "9": 2, "A": [6, 21, 26], "One": 15, "acknowledg": 11, "address": 10, "alm": 4, "aln": 6, "amplitud": 4, "analyt": [4, 15], "api": 15, "approxim": 24, "apr": 2, "atom": [19, 21], "aug": 2, "automat": 13, "auxiliari": 1, "av": 4, "ave_pp": 10, "averag": [1, 20], "ax": 4, "band": 4, "band_indic": 4, "behavior": 14, "bi": 4, "bla": 13, "bmfp": 4, "boltzmann": [4, 7], "boundari": 4, "boundary_mfp": [4, 10], "br": 4, "brillouin": [4, 21], "bterta": 4, "build": 13, "c": [4, 13], "calc": 4, "calcul": [4, 5, 6, 14, 15, 17, 18, 19, 22, 23], "cell": [4, 14], "cell_filenam": 4, "cf": 4, "cf2": 4, "cf3": 4, "cfc": 4, "cfz": 4, "chang": 2, "check": 21, "choic": 7, "citat": 3, "cite": 3, "class": [4, 15], "cmake": 13, "cmap": 1, "code": 13, "collect": 9, "collis": 7, "command": [4, 16, 19], "compact": 4, "compact_fc": 4, "compat": 21, "compil": 0, "compress": 4, "comput": 24, "conda": 13, "conduct": [1, 15, 21], "configur": [4, 13], "const": 4, "const_ave_pp": 4, "constant": [4, 6, 15, 17, 19, 21], "contributor": 11, "control": 13, "conveni": 26, "converg": 17, "correct": [4, 15], "correspond": 10, "cost": 24, "creat": [4, 6, 14, 19], "create_displac": 4, "creation": 4, "crystal": [4, 5, 15], "cumul": 1, "cutff": 6, "cutoff": [1, 4, 6, 7, 19, 20], "cutoff_fc3_dist": 4, "cutoff_pair_dist": 4, "cv": 1, "d": 4, "dat": 12, "dataset": [15, 17], "dec": 2, "default": [4, 14], "densiti": [1, 4, 20], "detail": [4, 10], "develop": [13, 17], "diagon": 7, "differ": 15, "dim": 4, "dim_fc2": 4, "dimens": 15, "direct": [3, 4, 7, 19], "displac": [4, 6, 14, 15, 17, 19, 20, 21], "displacement_dist": 4, "distanc": [4, 6, 14, 19, 21], "distribut": [1, 4, 7, 26], "do": [1, 26], "document": 0, "dr": 1, "energi": [4, 20], "equat": [3, 4, 7, 24], "espresso": 18, "event": 4, "exact": 24, "exampl": 8, "experiment": 15, "extern": 9, "extract": 6, "fc": [4, 15], "fc2": [4, 12], "fc3": [4, 12, 19], "fc_calcul": 4, "fc_calculator_opt": 4, "fc_symmetri": 4, "feb": 2, "file": [0, 4, 6, 10, 12, 14, 21], "fmax": 1, "forc": [4, 6, 15, 17, 19, 21], "forces_fc2": [12, 19], "forces_fc3": [6, 12, 19], "format": 21, "formul": 4, "freq": 4, "frequenc": [4, 10], "from": [4, 6, 13], "fs2f2": 4, "full": 4, "full_pp": 4, "function": [4, 20], "ga": 4, "gamma": [1, 4, 10, 12], "gamma_detail": 12, "gamma_isotop": 10, "gcc": 13, "gener": [1, 15, 19], "gp": 4, "grid": [4, 10, 15], "grid_address": 4, "grid_point": 4, "group_veloc": 10, "gruneisen": 4, "gv": 1, "gv_by_gv": 10, "hdf5": [4, 10, 12], "heat_capac": 10, "how": [0, 1, 3, 7, 10, 24, 26], "i": [4, 6], "id": 6, "imag_self_energi": 4, "imaginari": 4, "import": 21, "index": 10, "indic": 4, "input": [4, 12], "instal": 13, "instruct": 13, "integ": 15, "integr": 4, "interact": [6, 7, 15, 20], "interfac": [4, 7, 14], "intermedi": 12, "invers": 7, "io": 4, "ise": 4, "isotop": 4, "its": 13, "jan": 2, "jdo": [4, 12], "joint": [4, 20], "joint_do": 4, "jul": 2, "jun": 2, "june": 2, "kaccum": 1, "kappa": [10, 12], "kappa_unit_convers": 10, "kdeplot": 1, "kinet": 9, "know": 10, "lapack": [7, 13], "latest": 13, "lattic": [1, 15, 21], "lbte": [3, 4], "lda": 6, "learn": 17, "librari": [10, 13], "licens": 11, "lifetim": 1, "linear": 7, "linewidth": 12, "link": 7, "list": 11, "load": [7, 15, 16], "log": 2, "machin": 17, "macro": 13, "magmom": 4, "magnet": 4, "mai": 2, "mail": 11, "make": 6, "manag": 13, "mar": 2, "mass": 4, "mass_vari": 4, "matrix": [7, 15], "memori": 7, "mesh": [4, 10], "mesh_numb": 4, "method": 4, "mfp": [1, 4], "mkl": 7, "mlp": 17, "mode": [4, 10], "model": 9, "moment": 4, "multithread": 13, "mv": 4, "n_u": 4, "nac": 4, "name": [4, 14], "nbin": 1, "netlib": 13, "non": [4, 15], "norm": 1, "nov": 2, "nsp": 1, "ntest": 17, "ntrain": 17, "nu": 4, "num": 4, "num_frequency_point": 4, "number": 10, "numer": 21, "numpi": 7, "o": 4, "oct": 2, "onli": 4, "openbla": [7, 13], "openmp": 13, "opt": 4, "option": [1, 4, 19], "order": [4, 15], "output": 12, "pa": 4, "packag": 13, "pair": [4, 6, 19, 20], "param": 4, "paramet": [4, 7, 15, 17], "part": 4, "pbe": 6, "phono3pi": [0, 1, 3, 5, 6, 9, 11, 13, 15, 16, 18, 22, 23], "phono3py_disp": [6, 12], "phono3py_param": 19, "phonon": [1, 4, 6, 7, 15, 20], "phonopi": 21, "physic": 14, "pitch": 4, "point": [4, 10, 15], "potenti": 17, "power": 9, "pp": 4, "pqj": 1, "practic": 21, "prepar": 17, "primit": 4, "primitive_ax": 4, "properti": 1, "provid": 13, "pseudo": 7, "publish": 0, "pw": 18, "pypolymlp": 17, "python": 10, "q": [4, 10, 15], "q_direct": 4, "qe": 4, "qualiti": 21, "quantum": 18, "randan": 19, "random": [4, 17, 19], "random_displac": 4, "random_displacements_fc2": 4, "random_se": 4, "ratio": 1, "rd": 4, "read": [4, 10], "read_fc2": 4, "read_fc3": 4, "read_gamma": 4, "read_phonon": 4, "read_pp": 4, "real": 4, "real_self_energi": 4, "reciproc": 4, "refer": 20, "regular": 15, "relat": [1, 19], "requir": 17, "respect": 17, "result": [10, 21], "review": 20, "rse": 4, "rta": 24, "run": 6, "sampl": [4, 15], "save": 4, "scalar": 1, "scatter": [4, 24], "scattering_event_class": 4, "scipi": 7, "script": [6, 26], "search": 13, "seed": 4, "self": [4, 20], "sep": 2, "set": 4, "shoot": 13, "si": 6, "sigma": 4, "sigma_cutoff_width": 4, "simpl": 12, "singl": 13, "size": 17, "solut": [3, 7, 24], "solv": 4, "solver": 7, "sourc": [0, 13], "sp": 4, "space": 4, "special": 6, "specif": 14, "spectral": [4, 20], "spectral_funct": 4, "spf": 4, "state": [4, 20], "step": 17, "store": 10, "stp": 4, "strength": [7, 20], "structur": 15, "summat": 21, "supercel": [4, 6, 15], "symfc": 4, "symmetri": 4, "systemat": 17, "t": 4, "tag": 4, "tau": 1, "temperatur": [1, 4, 10], "tensor": 1, "term": [4, 15], "test": 6, "tetrahedron": 4, "text": 12, "thermal": [1, 15, 21], "thm": 4, "thread": 13, "three": 15, "tip": 21, "tmax": 4, "tmin": 4, "tool": [1, 9], "trace": 1, "transport": [3, 24], "treatment": 24, "troubl": 13, "true": 4, "tstep": 4, "turbomol": [4, 22], "ubuntu": 13, "unit": 14, "us": [1, 4, 7, 10, 13, 15, 17, 24], "usag": [6, 7], "use_ave_pp": 4, "util": 4, "valu": 15, "varianc": 4, "vasp": 23, "version": [2, 13], "via": 7, "wai": 21, "weight": [4, 10], "welcom": 11, "wgp": 4, "what": 6, "wigner": [3, 4, 24], "work": 7, "workflow": [5, 17, 18, 22, 23, 25], "workload": 26, "write": [0, 4], "write_gamma": 4, "write_gamma_detail": 4, "write_phonon": 4, "write_pp": 4, "wte": 24, "xmax": 1, "yaml": [6, 12, 19], "ymax": 1, "zmax": 1, "zone": [4, 21]}})
\ No newline at end of file