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@ -81,7 +81,8 @@
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\newlabel{eq:lim_mularge}{{19}{4}{}{equation.2.19}{}}
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\newlabel{eq:lim_n2}{{20}{4}{}{equation.2.20}{}}
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\newlabel{eq:lim_muinf}{{21}{4}{}{equation.2.21}{}}
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\citation{PerSavBur-PRA-95}
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\citation{PerSavBur-PRA-95}
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\@writefile{toc}{\contentsline {subsubsection}{\numberline {2}Properties of approximated functionals}{5}{section*.10}}
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\newlabel{eq:lim_ebasis}{{22}{5}{}{equation.2.22}{}}
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\@writefile{toc}{\contentsline {subsection}{\numberline {E}Requirements for the approximated functionals in the strong correlation regime}{5}{section*.11}}
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@ -89,22 +90,21 @@
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\@writefile{toc}{\contentsline {subsubsection}{\numberline {2}Condition for the functional $\mathaccentV {bar}916{E}_{\text {X}}^\mathcal {B}[{n},\zeta ,s,n^{(2)},\mu _{\Psi ^{\mathcal {B}}}]$ to obtain $S_z$ invariance}{5}{section*.13}}
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\newlabel{eq:def_effspin}{{23}{5}{}{equation.2.23}{}}
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\@writefile{toc}{\contentsline {subsubsection}{\numberline {3}Conditions on $\Psi ^{\mathcal {B}}$ for the extensivity}{5}{section*.14}}
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\@writefile{toc}{\contentsline {subsection}{\numberline {F}Different types of approximations for the functional}{5}{section*.15}}
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\@writefile{toc}{\contentsline {subsubsection}{\numberline {1}Definition of the protocol to design functionals}{5}{section*.16}}
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\newlabel{sec:def_func}{{II\tmspace +\thinmuskip {.1667em}F\tmspace +\thinmuskip {.1667em}1}{5}{}{section*.16}{}}
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\citation{GorSav-PRA-06}
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\citation{FerGinTou-JCP-18,GinSceTouLoo-JCP-19}
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\citation{GorSav-PRA-06}
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\citation{LooPraSceTouGin-JCPL-19}
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\newlabel{eq:def_n2ueg}{{25}{6}{}{equation.2.25}{}}
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\@writefile{toc}{\contentsline {subsection}{\numberline {F}Different types of approximations for the functional}{6}{section*.15}}
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\@writefile{toc}{\contentsline {subsubsection}{\numberline {1}Definition of the protocol to design functionals}{6}{section*.16}}
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\newlabel{sec:def_func}{{II\tmspace +\thinmuskip {.1667em}F\tmspace +\thinmuskip {.1667em}1}{6}{}{section*.16}{}}
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\newlabel{eq:def_n2ueg}{{24}{6}{}{equation.2.24}{}}
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\@writefile{toc}{\contentsline {subsubsection}{\numberline {2}Definition of a hierarchy of functionals}{6}{section*.17}}
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\newlabel{eq:def_pbeueg}{{26}{6}{}{equation.2.26}{}}
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\newlabel{eq:def_pbeueg}{{27}{6}{}{equation.2.27}{}}
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\newlabel{eq:def_pbeueg}{{28}{6}{}{equation.2.28}{}}
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\newlabel{eq:def_pbeueg}{{29}{6}{}{equation.2.29}{}}
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\newlabel{eq:def_pbeueg}{{30}{6}{}{equation.2.30}{}}
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\@writefile{toc}{\contentsline {section}{\numberline {III}Results}{6}{section*.18}}
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\@writefile{toc}{\contentsline {subsection}{\numberline {A}Numerical tests of extensivity}{6}{section*.19}}
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\@writefile{toc}{\contentsline {subsubsection}{\numberline {1}Dissociation to closed shell ground states}{6}{section*.20}}
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\bibdata{srDFT_SCNotes,srDFT_SC}
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\bibcite{Thom-PRL-10}{{1}{2010}{{Thom}}{{}}}
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\bibcite{ScoTho-JCP-17}{{2}{2017}{{Scott\ and\ Thom}}{{}}}
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@ -112,6 +112,15 @@
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\bibcite{DeuEmiShePie-PRL-17}{{4}{2017}{{Deustua, Shen,\ and\ Piecuch}}{{}}}
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\bibcite{DeuEmiMagShePie-JCP-18}{{5}{2018}{{Deustua\ \emph {et~al.}}}{{Deustua, Magoulas, Shen,\ and\ Piecuch}}}
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\bibcite{DeuEmiYumShePie-JCP-19}{{6}{2019}{{Deustua\ \emph {et~al.}}}{{Deustua, Yuwono, Shen,\ and\ Piecuch}}}
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\@writefile{toc}{\contentsline {subsubsection}{\numberline {1}Dissociation to closed shell ground states}{7}{section*.20}}
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\@writefile{toc}{\contentsline {subsubsection}{\numberline {2}Dissociation to open shell ground states}{7}{section*.21}}
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\@writefile{toc}{\contentsline {section}{\numberline {IV}Conclusion}{7}{section*.22}}
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\newlabel{sec:conclusion}{{IV}{7}{}{section*.22}{}}
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\@writefile{lof}{\contentsline {figure}{\numberline {1}{\ignorespaces N$_2$, aug-cc-pvdz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one. }}{7}{figure.1}}
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\newlabel{fig:N2_avdz}{{1}{7}{N$_2$, aug-cc-pvdz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one}{figure.1}{}}
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\@writefile{lof}{\contentsline {figure}{\numberline {2}{\ignorespaces N$_2$, aug-cc-pvtz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one. }}{7}{figure.2}}
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\newlabel{fig:N2_avtz}{{2}{7}{N$_2$, aug-cc-pvtz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one}{figure.2}{}}
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\bibcite{QiuHenZhaScu-JCP-17}{{7}{2017}{{Qiu\ \emph {et~al.}}}{{Qiu, Henderson, Zhao,\ and\ Scuseria}}}
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\bibcite{QiuHenZhaScu-JCP-18}{{8}{2018}{{Qiu\ \emph {et~al.}}}{{Qiu, Henderson, Zhao,\ and\ Scuseria}}}
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\bibcite{GomHenScu-JCP-19}{{9}{2019}{{Gomez, Henderson,\ and\ Scuseria}}{{}}}
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@ -129,18 +138,18 @@
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\bibcite{AbrSheDav-CPL-05}{{21}{2005}{{Abrams\ and\ Sherrill}}{{}}}
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\bibcite{MusEngels-JCC-06}{{22}{2006}{{Musch\ and\ Engels}}{{}}}
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\bibcite{BytRue-CP-09}{{23}{2009}{{Bytautas\ and\ Ruedenberg}}{{}}}
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\@writefile{toc}{\contentsline {subsubsection}{\numberline {2}Dissociation to open shell ground states}{7}{section*.21}}
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\newlabel{sec:results}{{III\tmspace +\thinmuskip {.1667em}A\tmspace +\thinmuskip {.1667em}2}{7}{}{table.2}{}}
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\@writefile{toc}{\contentsline {section}{\numberline {IV}Conclusion}{7}{section*.22}}
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\newlabel{sec:conclusion}{{IV}{7}{}{section*.22}{}}
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\@writefile{lof}{\contentsline {figure}{\numberline {1}{\ignorespaces N$_2$, aug-cc-pvdz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one. }}{7}{figure.1}}
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\newlabel{fig:N2_avdz}{{1}{7}{N$_2$, aug-cc-pvdz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one}{figure.1}{}}
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\@writefile{lof}{\contentsline {figure}{\numberline {2}{\ignorespaces N$_2$, aug-cc-pvtz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one. }}{7}{figure.2}}
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\newlabel{fig:N2_avtz}{{2}{7}{N$_2$, aug-cc-pvtz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one}{figure.2}{}}
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\bibcite{GinSceCaf-CJC-13}{{24}{2013}{{Giner, Scemama,\ and\ Caffarel}}{{}}}
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\bibcite{CafGinScemRam-JCTC-14}{{25}{2014}{{Caffarel\ \emph {et~al.}}}{{Caffarel, Giner, Scemama,\ and\ Ram{\'\i }rez-Sol{\'\i }s}}}
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\bibcite{GinSceCaf-JCP-15}{{26}{2015}{{Giner, Scemama,\ and\ Caffarel}}{{}}}
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\bibcite{CafAplGinScem-arxiv-16}{{27}{2016{}}{{Caffarel\ \emph {et~al.}}}{{Caffarel, Applencourt, Giner,\ and\ Scemama}}}
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\@writefile{lot}{\contentsline {table}{\numberline {I}{\ignorespaces Total energies (in Hartree) for HF and $E$ in aug-cc-pvdz for the Ne atom, F$_2$ (with F-F=1.411 angstroms) and the super non interacting system Ne--F$_2$. }}{8}{table.1}}
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\newlabel{tab:extensiv_closed}{{I}{8}{Total energies (in Hartree) for HF and $E$ in aug-cc-pvdz for the Ne atom, F$_2$ (with F-F=1.411 angstroms) and the super non interacting system Ne--F$_2$}{table.1}{}}
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\@writefile{lot}{\contentsline {table}{\numberline {II}{\ignorespaces Total energies (in Hartree) for N$_2$ in the aug-cc-pvdz basis set. }}{8}{table.2}}
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\newlabel{fig:F2_avdz}{{3}{8}{F$_2$, aug-cc-pvdz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one}{figure.3}{}}
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\@writefile{lof}{\contentsline {figure}{\numberline {4}{\ignorespaces F$_2$, aug-cc-pvtz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one. }}{8}{figure.4}}
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\newlabel{fig:F2_avtz}{{4}{8}{F$_2$, aug-cc-pvtz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one}{figure.4}{}}
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\bibcite{CafAplGinSce-JCP-16}{{28}{2016{}}{{Caffarel\ \emph {et~al.}}}{{Caffarel, Applencourt, Giner,\ and\ Scemama}}}
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\bibcite{SchEva-JCP-16}{{29}{2016}{{Schriber\ and\ Evangelista}}{{}}}
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\bibcite{LiuHofJCTC-16}{{30}{2016}{{Liu\ and\ Hoffmann}}{{}}}
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@ -154,15 +163,13 @@
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\bibcite{ChiHolOttUmrShaZim-JPCA-18}{{38}{2018}{{Chien\ \emph {et~al.}}}{{Chien, Holmes, Otten, Umrigar, Sharma,\ and\ Zimmerman}}}
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\bibcite{SceBenJacCafLoo-JCP-18}{{39}{2018{}}{{Scemama\ \emph {et~al.}}}{{Scemama, Benali, Jacquemin, Caffarel,\ and\ Loos}}}
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\bibcite{LooSceBloGarCafJac-JCTC-18}{{40}{2018}{{Loos\ \emph {et~al.}}}{{Loos, Scemama, Blondel, Garniron, Caffarel,\ and\ Jacquemin}}}
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\newlabel{tab:extensiv_closed}{{I}{8}{Total energies (in Hartree) for HF and $E$ in aug-cc-pvdz for the Ne atom, F$_2$ (with F-F=1.411 angstroms) and the super non interacting system Ne--F$_2$}{table.1}{}}
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\newlabel{fig:F2_avtz}{{4}{8}{F$_2$, aug-cc-pvtz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one}{figure.4}{}}
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@ -177,12 +184,6 @@
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\newlabel{fig:H10_vtz}{{6}{9}{H$_{10}$, cc-pvtz: Comparison between the near FCI and corrected near FCI energies and the estimated exact one}{figure.6}{}}
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\bibcite{MaWer-WIREs-18}{{56}{2018}{{Ma\ and\ Werner}}{{}}}
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\bibcite{TewKloNeiHat-PCCP-07}{{57}{2007}{{Tew\ \emph {et~al.}}}{{Tew, Klopper, Neiss,\ and\ Hattig}}}
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\bibcite{TouColSav-PRA-04}{{58}{2004}{{Toulouse, Colonna,\ and\ Savin}}{{}}}
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@ -208,7 +209,7 @@
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\bibcite{PazMorGorBac-PRB-06}{{78}{2006}{{Paziani\ \emph {et~al.}}}{{Paziani, Moroni, Gori-Giorgi,\ and\ Bachelet}}}
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\bibcite{GritMeePer-PRA-18}{{79}{2018}{{Gritsenko, van Meer,\ and\ Pernal}}{{}}}
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\bibcite{GarBulHenScu-PCCP-15}{{81}{2015}{{Garza\ \emph {et~al.}}}{{Garza, Bulik, Henderson,\ and\ Scuseria}}}
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\bibcite{PerSavBur-PRA-95}{{81}{1995}{{Perdew, Savin,\ and\ Burke}}{{}}}
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\bibcite{GorSav-PRA-06}{{82}{2006{}}{{Gori-Giorgi\ and\ Savin}}{{}}}
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@ -858,17 +858,15 @@
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{Gagliardi}},\ }\href@noop {} {\bibfield {journal} {\bibinfo {journal} {J.
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Phys. Chem. A}\ }\textbf {\bibinfo {volume} {121}},\ \bibinfo {pages} {5540}
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(\bibinfo {year} {2017})}\BibitemShut {NoStop}%
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\bibitem [{\citenamefont {Garza}\ \emph {et~al.}(2015)\citenamefont {Garza},
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\citenamefont {Bulik}, \citenamefont {Henderson},\ and\ \citenamefont
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{Scuseria}}]{GarBulHenScu-PCCP-15}%
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\bibitem [{\citenamefont {Perdew}, \citenamefont {Savin},\ and\ \citenamefont
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{Burke}(1995)}]{PerSavBur-PRA-95}%
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{Garza}}, \bibinfo {author} {\bibfnamefont {I.~W.}\ \bibnamefont {Bulik}},
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\bibinfo {author} {\bibfnamefont {T.~M.}\ \bibnamefont {Henderson}}, \ and\
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\bibinfo {author} {\bibfnamefont {G.~E.}\ \bibnamefont {Scuseria}},\
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}\href@noop {} {\bibfield {journal} {\bibinfo {journal} {Phys. Chem. Chem.
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Phys.}\ }\textbf {\bibinfo {volume} {17}},\ \bibinfo {pages} {22412}
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(\bibinfo {year} {2015})}\BibitemShut {NoStop}%
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\bibfield {author} {\bibinfo {author} {\bibfnamefont {J.~P.}\ \bibnamefont
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{Perdew}}, \bibinfo {author} {\bibfnamefont {A.}~\bibnamefont {Savin}}, \
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and\ \bibinfo {author} {\bibfnamefont {K.}~\bibnamefont {Burke}},\
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}\href@noop {} {\bibfield {journal} {\bibinfo {journal} {Phys. Rev. A}\
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}\textbf {\bibinfo {volume} {51}},\ \bibinfo {pages} {4531} (\bibinfo {year}
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{1995})}\BibitemShut {NoStop}%
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\bibitem [{\citenamefont {Gori-Giorgi}\ and\ \citenamefont
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{Savin}(2006{\natexlab{b}})}]{GorSav-PRA-06}%
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\BibitemOpen
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@ -28,41 +28,41 @@ Control: production of eprint (0) enabled
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2199 strings with 31552 characters,
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and the built_in function-call counts, 86997 in all, are:
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@ -134,6 +134,7 @@
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\newcommand{\murpsi}[0]{\mu({\bf r};\wf{}{\Bas})}
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\newcommand{\ntwo}[0]{n^{(2)}}
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\newcommand{\ntwohf}[0]{n^{(2),\text{HF}}}
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\newcommand{\ntwophi}[0]{n^{(2)}_{\phi}}
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\newcommand{\ntwoextrap}[0]{\tilde{n}^{(2)}_{\psibasis}}
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\newcommand{\ntwoextrapcas}[0]{\tilde{n}^{(2)\,\basis}_{\text{CAS}}}
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\newcommand{\mur}[0]{\mu({\bf r})}
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@ -497,24 +498,24 @@ Such a property is also important in the context of covalent bond breaking where
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\subsubsection{Condition for the functional $\efuncdenpbe{\argebasis}$ to obtain $S_z$ invariance}
|
||||
A sufficient condition to achieve $S_z$ invariance is to eliminate all dependency to $S_z$, which in the case of $\ecmd(\argecmd)$ is the spin polarisation $\zeta(\br{})$ involved in the correlation energy density $\varepsilon_{\text{c,PBE}}(\argepbe)$ (see equation \eqref{eq:def_ecmdpbe}).
|
||||
As originally shown by Perdew and co-workers\cite{PerSavBur-PRA-95}, the dependence on the spin polarisation in the KS-DFT framework can be removed by the reformulating the spin polarisation of a single Slater determinant with the on-top pair density and the total density. In other terms, the spin density dependence of the correlation functionals usually try to mimic the on-top pair density of a given system.
|
||||
Based on this reasoning, a similar approach has been used in the context of multi configurational DFT approaches where an effective spin density is introduced
|
||||
As originally shown by Perdew and co-workers\cite{PerSavBur-PRA-95}, the dependence on the spin polarisation in the KS-DFT framework can be removed by the rewriting the spin polarisation of a single Slater determinant with only the on-top pair density and the total density. In other terms, the spin density dependence usually introduced in the correlation functionals of KS-DFT tries to mimic the effect of the on-top pair density.
|
||||
Based on this reasoning, a similar approach has been used in the context of multi configurational DFT in order to remove the $S_z$ dependency.
|
||||
In practice, these approaches introduce the effective spin polarisation
|
||||
\begin{equation}
|
||||
\label{eq:def_effspin}
|
||||
\tilde{\zeta}(n,\ntwo_{\psibasis}) =
|
||||
\begin{cases}
|
||||
\sqrt{ n^2 - 4 \ntwo_{\psibasis} } & \text{if $n^2 - 4 \ntwo_{\psibasis} > 0$,} \\
|
||||
0 & \text{otherwise.}
|
||||
\end{cases}
|
||||
% \begin{cases}
|
||||
\sqrt{ n^2 - 4 \ntwo_{\psibasis} }
|
||||
% 0 & \text{otherwise.}
|
||||
% \end{cases}
|
||||
\end{equation}
|
||||
A possible way to eliminate the $S_z$ dependency would be to simply set $\zeta(\br{})=0$, but this would lower the accuracy of the usual PBE correlation functional $\varepsilon_{\text{c,PBE}}(\argepbe)$.
|
||||
Therefore, we use the effective spin polarisation introduced by Scuseria and co-workers\cite{GarBulHenScu-PCCP-15} which depends on the on-top pair density and the total density of a general multi configurational wave function $\psibasis$:
|
||||
If the density $n$ and on-top pair density $\ntwo_{\psibasis}$ are obtained from a single HF determinant, the definition \eqref{eq:def_effspin} is equivalent to the usual one
|
||||
\begin{equation}
|
||||
\tilde{\zeta}(n^{\text{HF}},\ntwohf) = n_{\alpha}^{\text{HF}} - n_{\beta}^{\text{HF}},
|
||||
\end{equation}
|
||||
but when $n$ and $\ntwo_{\psibasis}$ are obtained from a general multi configurational wave function $\psibasis$, the definition of the usual spin polarisation and the equation \eqref{eq:def_effspin} do not coincide.
|
||||
As equation \eqref{eq:def_effspin} depends only on $S_z$ invariants quantities, $\tilde{\zeta}$ is therefore $S_z$ invariant.
|
||||
which uses the on-top pair density $\ntwo_{\psibasis}$ of a given wave function $\psibasis$.
|
||||
|
||||
The advantages of this approach are at least two folds: i) the effective spin polarisation $\tilde{\zeta}$ is $S_z$ invariant, ii) it introduces an indirect dependency on the on-top pair density of the wave function $\psibasis$ which usually improves the treatment of strong correlation.
|
||||
Nevertheless, the use of $\tilde{\zeta}$ presents several disadvantages as it can become complex when $n^2 - 4 \ntwo_{\psibasis}<0$ and also
|
||||
the formula of equation \eqref{eq:def_effspin} is exact only when the density $n$ and on-top pair density $\ntwo_{\psibasis}$ are obtained from a single determinant\cite{PerSavBur-PRA-95}, but it is applied to multi configurational wave functions.
|
||||
|
||||
An alternative to eliminate the $S_z$ dependency would be to simply set $\zeta(\br{})=0$, but this would lower the accuracy of the usual correlation functional, such as the PBE correlation functional used here $\varepsilon_{\text{c,PBE}}(\argepbe)$. Nevertheless, as the spin polarisation usually tries to mimic the on-top pair density and the function $\ecmd(\argecmd)$ explicitly depends on the on-top pair density (see equations \eqref{eq:def_ecmdpbe} and \eqref{eq:def_beta}), we propose here to use the $\ecmd$ functional with \textit{a zero spin polarisation}. This ensures a $S_z$ invariance and, as will be numerically shown, very weakly affect the accuracy of the functional.
|
||||
|
||||
\subsubsection{Conditions on $\psibasis$ for the extensivity}
|
||||
In the case of the present basis set correction, as $\efuncdenpbe{\argebasis}$ depends only on local quantities, one sufficient condition for the extensivity is that these quantities are the same on the system $A$ that in the subsystem $A$ of the super system $A\ldots B$ in the limit of non interacting fragments $A$ and $B$.
|
||||
|
||||
16
new/H2/exact-H2
Normal file
16
new/H2/exact-H2
Normal file
@ -0,0 +1,16 @@
|
||||
# r exact
|
||||
0.8 -1.0201
|
||||
0.9 -1.0836
|
||||
1 -1.1245
|
||||
1.1 -1.1501
|
||||
1.2 -1.1649
|
||||
1.401 -1.1745
|
||||
1.6 -1.1686
|
||||
1.8 -1.1551
|
||||
2 -1.1381
|
||||
2.5 -1.0939
|
||||
3 -1.0573
|
||||
4 -1.0164
|
||||
5 -1.0038
|
||||
7 -1.0002
|
||||
10 -1.0000
|
||||
16
new/H2_avdz/data/data_DFT_avdz
Normal file
16
new/H2_avdz/data/data_DFT_avdz
Normal file
@ -0,0 +1,16 @@
|
||||
# FCI PBE PBEot
|
||||
0.8 -0.98774534 -0.0081941322 -0.0089767455 -0.0090298021
|
||||
0.9 -1.05810703 -0.0075150071 -0.0083645812 -0.0084169712
|
||||
1 -1.10407481 -0.0068889057 -0.0077975068 -0.0078495602
|
||||
1.1 -1.13340667 -0.0063147205 -0.0072736506 -0.0073256487
|
||||
1.2 -1.15117357 -0.0057875741 -0.0067880725 -0.0068401472
|
||||
1.401 -1.16462274 -0.0048517174 -0.0059105601 -0.0059623503
|
||||
1.6 -1.16099407 -0.0040734576 -0.0051603302 -0.0052104107
|
||||
1.8 -1.14878299 -0.0034330116 -0.0045225440 -0.0045695919
|
||||
2 -1.13258840 -0.0029191049 -0.0039900351 -0.0040334744
|
||||
2.5 -1.08930646 -0.0020139654 -0.0029726592 -0.0030071934
|
||||
3 -1.05334365 -0.0013984289 -0.0021907089 -0.0022175781
|
||||
4 -1.01390052 -0.0005131462 -0.0009294215 -0.0009460712
|
||||
5 -1.00213136 -0.0001034495 -0.0002462059 -0.0002550347
|
||||
7 -0.99884042 -0.0000025202 -0.0000119094 -0.0000126823
|
||||
10 -0.99867607 -0.0000000054 -0.0000000656 -0.0000000771
|
||||
15
new/H2_avdz/data/data_DFT_avdzE_error
Normal file
15
new/H2_avdz/data/data_DFT_avdzE_error
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 0.03235466 0.0241605278 0.0233779145 0.0233779145 0.0251213117099
|
||||
0.9 0.02549297 0.0179779629 0.0171283888 0.0171283888 0.0192184870604
|
||||
1.0 0.02042519 0.0135362843 0.0126276832 0.0126276832 0.0143089215377
|
||||
1.1 0.01669333 0.0103786095 0.0094196794 0.0094196794 0.0111960751747
|
||||
1.2 0.01372643 0.0079388559 0.0069383575 0.0069383575 0.00862046684149
|
||||
1.401 0.00987726 0.0050255426 0.0039666999 0.0039666999 0.00512718029929
|
||||
1.6 0.00760593 0.0035324724 0.0024455998 0.0024455998 0.00387618897825
|
||||
1.8 0.00631701 0.0028839984 0.001794466 0.001794466 0.00301132451411
|
||||
2.0 0.0055116 0.0025924951 0.0015215649 0.0015215649 0.00285899442382
|
||||
2.5 0.00459354 0.0025795746 0.0016208808 0.0016208808 0.00165346599043
|
||||
3.0 0.00395635 0.0025579211 0.0017656411 0.0017656411 0.00166722137765
|
||||
4.0 0.00249948 0.0019863338 0.0015700585 0.0015700585 0.00139942186268
|
||||
5.0 0.00166864 0.0015651905 0.0014224341 0.0014224341 0.00055849562786
|
||||
7.0 0.00135958 0.0013570598 0.0013476706 0.0013476706 0.00122548530656
|
||||
10.0 0.00132393 0.0013239246 0.0013238644 0.0013238644 0.00124517468808
|
||||
15
new/H2_avdz/data/data_DFT_avdzE_relat
Normal file
15
new/H2_avdz/data/data_DFT_avdzE_relat
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 0.01093073 0.0027366032 0.0019540501 0.001901005 0.00377613702186 -0.0201
|
||||
0.9 -0.05943096 -0.0669459617 -0.0677954756 -0.0678478541 -0.0656266876277 -0.0836
|
||||
1.0 -0.10539874 -0.1122876403 -0.1131961812 -0.1132482231 -0.11143625315 -0.1245
|
||||
1.1 -0.1347306 -0.1410453151 -0.142004185 -0.1420561716 -0.140149099513 -0.1501
|
||||
1.2 -0.1524975 -0.1582850687 -0.1592855069 -0.1593375701 -0.157524707847 -0.1649
|
||||
1.401 -0.16594667 -0.170798382 -0.1718571645 -0.1719089432 -0.170617994389 -0.1745
|
||||
1.6 -0.162318 -0.1663914522 -0.1674782646 -0.1675283336 -0.16596898571 -0.1686
|
||||
1.8 -0.15010692 -0.1535399262 -0.1546293984 -0.1546764348 -0.153333850174 -0.1551
|
||||
2.0 -0.13391233 -0.1368314295 -0.1379022995 -0.1379457273 -0.136486180264 -0.1381
|
||||
2.5 -0.09063039 -0.09264435 -0.0936029836 -0.0936375063 -0.0934917086976 -0.0939
|
||||
3.0 -0.05466758 -0.0560660035 -0.0568582233 -0.056885081 -0.0568779533104 -0.0573
|
||||
4.0 -0.01522445 -0.0157375908 -0.0161538059 -0.0161704441 -0.0162457528254 -0.0164
|
||||
5.0 -0.00345529 -0.0035587341 -0.0037014303 -0.0037102476 -0.00448667906022 -0.0038
|
||||
7.0 -0.00016435 -0.0001668648 -0.0001761938 -0.0001769552 -0.000219689381524 -0.0002
|
||||
10.0 0.0 -2.70879316735e-18 1.23244882012e-17 -5.10113681083e-17 0.0 0.0
|
||||
15
new/H2_avdz/data/data_DFT_avdzE_tot
Normal file
15
new/H2_avdz/data/data_DFT_avdzE_tot
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 -0.98774534 -0.9959394722 -0.9967220855 -0.9967751421 -0.99497868829 -1.0201
|
||||
0.9 -1.05810703 -1.0656220371 -1.0664716112 -1.0665240012 -1.06438151294 -1.0836
|
||||
1.0 -1.10407481 -1.1109637157 -1.1118723168 -1.1119243702 -1.11019107846 -1.1245
|
||||
1.1 -1.13340667 -1.1397213905 -1.1406803206 -1.1407323187 -1.13890392483 -1.1501
|
||||
1.2 -1.15117357 -1.1569611441 -1.1579616425 -1.1580137172 -1.15627953316 -1.1649
|
||||
1.401 -1.16462274 -1.1694744574 -1.1705333001 -1.1705850903 -1.1693728197 -1.1745
|
||||
1.6 -1.16099407 -1.1650675276 -1.1661544002 -1.1662044807 -1.16472381102 -1.1686
|
||||
1.8 -1.14878299 -1.1522160016 -1.153305534 -1.1533525819 -1.15208867549 -1.1551
|
||||
2.0 -1.1325884 -1.1355075049 -1.1365784351 -1.1366218744 -1.13524100558 -1.1381
|
||||
2.5 -1.08930646 -1.0913204254 -1.0922791192 -1.0923136534 -1.09224653401 -1.0939
|
||||
3.0 -1.05334365 -1.0547420789 -1.0555343589 -1.0555612281 -1.05563277862 -1.0573
|
||||
4.0 -1.01390052 -1.0144136662 -1.0148299415 -1.0148465912 -1.01500057814 -1.0164
|
||||
5.0 -1.00213136 -1.0022348095 -1.0023775659 -1.0023863947 -1.00324150437 -1.0038
|
||||
7.0 -0.99884042 -0.9988429402 -0.9988523294 -0.9988531023 -0.998974514693 -1.0002
|
||||
10.0 -0.99867607 -0.9986760754 -0.9986761356 -0.9986761471 -0.998754825312 -1.0
|
||||
16
new/H2_avdz/data/data_DFT_full_avdz
Normal file
16
new/H2_avdz/data/data_DFT_full_avdz
Normal file
@ -0,0 +1,16 @@
|
||||
# FCI PBE PBEot
|
||||
0.8 -0.98774534 -0.0065486188 -0.0070891866 -0.0072254868
|
||||
0.9 -1.05810703 -0.0058903024 -0.0064803621 -0.0066068062
|
||||
1 -1.10407481 -0.0052964523 -0.0059287305 -0.0060460356
|
||||
1.1 -1.13340667 -0.0047650583 -0.0054320192 -0.0055410204
|
||||
1.2 -1.15117357 -0.0042904532 -0.0049847811 -0.0050862804
|
||||
1.401 -1.16462274 -0.0034837882 -0.0042133532 -0.0043017705
|
||||
1.6 -1.16099407 -0.0028514453 -0.0035945510 -0.0036720821
|
||||
1.8 -1.14878299 -0.0023615072 -0.0031019720 -0.0031703322
|
||||
2 -1.13258840 -0.0019941159 -0.0027198163 -0.0027805850
|
||||
2.5 -1.08930646 -0.0014193061 -0.0020734609 -0.0021197132
|
||||
3 -1.05334365 -0.0010681174 -0.0016197159 -0.0016537743
|
||||
4 -1.01390052 -0.0004378281 -0.0007465653 -0.0007629729
|
||||
5 -1.00213136 -0.0000839584 -0.0001923422 -0.0001999071
|
||||
7 -0.99884042 -0.0000020195 -0.0000090251 -0.0000096745
|
||||
10 -0.99867607 -0.0000000047 -0.0000000632 -0.0000000746
|
||||
15
new/H2_avdz/data/data_DFT_full_avdzE_error_full
Normal file
15
new/H2_avdz/data/data_DFT_full_avdzE_error_full
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 0.03235466 0.0258060412 0.0252654734 0.0252654734 0.0251213117099
|
||||
0.9 0.02549297 0.0196026676 0.0190126079 0.0190126079 0.0192184870604
|
||||
1.0 0.02042519 0.0151287377 0.0144964595 0.0144964595 0.0143089215377
|
||||
1.1 0.01669333 0.0119282717 0.0112613108 0.0112613108 0.0111960751747
|
||||
1.2 0.01372643 0.0094359768 0.0087416489 0.0087416489 0.00862046684149
|
||||
1.401 0.00987726 0.0063934718 0.0056639068 0.0056639068 0.00512718029929
|
||||
1.6 0.00760593 0.0047544847 0.004011379 0.004011379 0.00387618897825
|
||||
1.8 0.00631701 0.0039555028 0.003215038 0.003215038 0.00301132451411
|
||||
2.0 0.0055116 0.0035174841 0.0027917837 0.0027917837 0.00285899442382
|
||||
2.5 0.00459354 0.0031742339 0.0025200791 0.0025200791 0.00165346599043
|
||||
3.0 0.00395635 0.0028882326 0.0023366341 0.0023366341 0.00166722137765
|
||||
4.0 0.00249948 0.0020616519 0.0017529147 0.0017529147 0.00139942186268
|
||||
5.0 0.00166864 0.0015846816 0.0014762978 0.0014762978 0.00055849562786
|
||||
7.0 0.00135958 0.0013575605 0.0013505549 0.0013505549 0.00122548530656
|
||||
10.0 0.00132393 0.0013239253 0.0013238668 0.0013238668 0.00124517468808
|
||||
15
new/H2_avdz/data/data_DFT_full_avdzE_relat_full
Normal file
15
new/H2_avdz/data/data_DFT_full_avdzE_relat_full
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 0.01093073 0.0043821159 0.0038416066 0.0037053178 0.00377613702186 -0.0201
|
||||
0.9 -0.05943096 -0.0653212577 -0.0659112589 -0.0660376916 -0.0656266876277 -0.0836
|
||||
1.0 -0.10539874 -0.1106951876 -0.1113274073 -0.111444701 -0.11143625315 -0.1245
|
||||
1.1 -0.1347306 -0.1394956536 -0.140162556 -0.1402715458 -0.140149099513 -0.1501
|
||||
1.2 -0.1524975 -0.1567879485 -0.1574822179 -0.1575837058 -0.157524707847 -0.1649
|
||||
1.401 -0.16594667 -0.1694304535 -0.17015996 -0.1702483659 -0.170617994389 -0.1745
|
||||
1.6 -0.162318 -0.1651694406 -0.1659124878 -0.1659900075 -0.16596898571 -0.1686
|
||||
1.8 -0.15010692 -0.1524684225 -0.1532088288 -0.1532771776 -0.153333850174 -0.1551
|
||||
2.0 -0.13391233 -0.1359064412 -0.1366320831 -0.1366928404 -0.136486180264 -0.1381
|
||||
2.5 -0.09063039 -0.0920496914 -0.0927037877 -0.0927500286 -0.0934917086976 -0.0939
|
||||
3.0 -0.05466758 -0.0557356927 -0.0562872327 -0.0563212797 -0.0568779533104 -0.0573
|
||||
4.0 -0.01522445 -0.0156622734 -0.0159709521 -0.0159873483 -0.0162457528254 -0.0164
|
||||
5.0 -0.00345529 -0.0035392437 -0.003647569 -0.0036551225 -0.00448667906022 -0.0038
|
||||
7.0 -0.00016435 -0.0001663648 -0.0001733119 -0.0001739499 -0.000219689381524 -0.0002
|
||||
10.0 0.0 5.52094660542e-17 -1.11432345818e-17 4.48172676279e-17 0.0 0.0
|
||||
15
new/H2_avdz/data/data_DFT_full_avdzE_tot_full
Normal file
15
new/H2_avdz/data/data_DFT_full_avdzE_tot_full
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 -0.98774534 -0.9942939588 -0.9948345266 -0.9949708268 -0.99497868829 -1.0201
|
||||
0.9 -1.05810703 -1.0639973324 -1.0645873921 -1.0647138362 -1.06438151294 -1.0836
|
||||
1.0 -1.10407481 -1.1093712623 -1.1100035405 -1.1101208456 -1.11019107846 -1.1245
|
||||
1.1 -1.13340667 -1.1381717283 -1.1388386892 -1.1389476904 -1.13890392483 -1.1501
|
||||
1.2 -1.15117357 -1.1554640232 -1.1561583511 -1.1562598504 -1.15627953316 -1.1649
|
||||
1.401 -1.16462274 -1.1681065282 -1.1688360932 -1.1689245105 -1.1693728197 -1.1745
|
||||
1.6 -1.16099407 -1.1638455153 -1.164588621 -1.1646661521 -1.16472381102 -1.1686
|
||||
1.8 -1.14878299 -1.1511444972 -1.151884962 -1.1519533222 -1.15208867549 -1.1551
|
||||
2.0 -1.1325884 -1.1345825159 -1.1353082163 -1.135368985 -1.13524100558 -1.1381
|
||||
2.5 -1.08930646 -1.0907257661 -1.0913799209 -1.0914261732 -1.09224653401 -1.0939
|
||||
3.0 -1.05334365 -1.0544117674 -1.0549633659 -1.0549974243 -1.05563277862 -1.0573
|
||||
4.0 -1.01390052 -1.0143383481 -1.0146470853 -1.0146634929 -1.01500057814 -1.0164
|
||||
5.0 -1.00213136 -1.0022153184 -1.0023237022 -1.0023312671 -1.00324150437 -1.0038
|
||||
7.0 -0.99884042 -0.9988424395 -0.9988494451 -0.9988500945 -0.998974514693 -1.0002
|
||||
10.0 -0.99867607 -0.9986760747 -0.9986761332 -0.9986761446 -0.998754825312 -1.0
|
||||
BIN
new/H2_avdz/data/data_H2_avdz.tar
Normal file
BIN
new/H2_avdz/data/data_H2_avdz.tar
Normal file
Binary file not shown.
15
new/H2_avdz/data/data_f12
Normal file
15
new/H2_avdz/data/data_f12
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 -1.0201 -0.9877453892800230 -0.9949786882900604
|
||||
0.9 -1.0836 -1.0581070684696585 -1.0643815129396059
|
||||
1 -1.1245 -1.1040748327654808 -1.1101910784622979
|
||||
1.1 -1.1501 -1.1334066852596605 -1.1389039248252977
|
||||
1.2 -1.1649 -1.1511735850271292 -1.1562795331585107
|
||||
1.401 -1.1745 -1.1646227366051742 -1.1693728197007085
|
||||
1.6 -1.1686 -1.1609940648670030 -1.1647238110217524
|
||||
1.8 -1.1551 -1.1487829768948086 -1.1520886754858912
|
||||
2 -1.1381 -1.1325883841002458 -1.1352410055761815
|
||||
2.5 -1.0939 -1.0893064413919156 -1.0922465340095675
|
||||
3 -1.0573 -1.0533436361727893 -1.0556327786223507
|
||||
4 -1.0164 -1.0139005100913896 -1.0150005781373213
|
||||
5 -1.0038 -1.0021313618457466 -1.0032415043721401
|
||||
7 -1.0002 -0.9988400997550585 -0.9989745146934440
|
||||
10 -1.0000 -0.9986759448956809 -0.9987548253119199
|
||||
15
new/H2_avdz/data/data_fci_avdz
Normal file
15
new/H2_avdz/data/data_fci_avdz
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 -0.98774534
|
||||
0.9 -1.05810703
|
||||
1 -1.10407481
|
||||
1.1 -1.13340667
|
||||
1.2 -1.15117357
|
||||
1.401 -1.16462274
|
||||
1.6 -1.16099407
|
||||
1.8 -1.14878299
|
||||
2 -1.13258840
|
||||
2.5 -1.08930646
|
||||
3 -1.05334365
|
||||
4 -1.01390052
|
||||
5 -1.00213136
|
||||
7 -0.99884042
|
||||
10 -0.99867607
|
||||
16
new/H2_avdz/data/exact-H2
Normal file
16
new/H2_avdz/data/exact-H2
Normal file
@ -0,0 +1,16 @@
|
||||
# r exact
|
||||
0.8 -1.0201
|
||||
0.9 -1.0836
|
||||
1 -1.1245
|
||||
1.1 -1.1501
|
||||
1.2 -1.1649
|
||||
1.401 -1.1745
|
||||
1.6 -1.1686
|
||||
1.8 -1.1551
|
||||
2 -1.1381
|
||||
2.5 -1.0939
|
||||
3 -1.0573
|
||||
4 -1.0164
|
||||
5 -1.0038
|
||||
7 -1.0002
|
||||
10 -1.0000
|
||||
123
new/H2_avdz/data/produce_data.py
Executable file
123
new/H2_avdz/data/produce_data.py
Executable file
@ -0,0 +1,123 @@
|
||||
#!/usr/bin/env python2
|
||||
|
||||
import sys
|
||||
import os
|
||||
|
||||
atom = sys.argv[1]
|
||||
number = sys.argv[2]
|
||||
basis = sys.argv[3]
|
||||
method = sys.argv[4]
|
||||
|
||||
is_f12=os.path.exists("data_f12")
|
||||
|
||||
if is_f12 :
|
||||
f12=[]
|
||||
with open("data_f12", "r") as fp:
|
||||
ndistances=0
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
if(len(a)==0):
|
||||
pass
|
||||
elif("#" in a[0]):
|
||||
pass
|
||||
else:
|
||||
f12.append(float(a[3]))
|
||||
ndistances += 1
|
||||
|
||||
|
||||
f12_at = f12[ndistances-1]
|
||||
filemethod = "data_"+method+"_"+basis
|
||||
fileexact = "exact-"+atom+number
|
||||
distance = []
|
||||
wf = []
|
||||
pbe = []
|
||||
pbeot = []
|
||||
pbeotnospin = []
|
||||
|
||||
ndistances=0
|
||||
with open(filemethod, "r") as fp:
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
if(len(a)==0):
|
||||
pass
|
||||
elif("#" in a[0]):
|
||||
pass
|
||||
else:
|
||||
distance.append(float(a[0]))
|
||||
wf.append(float(a[1]))
|
||||
pbe.append(float(a[2]))
|
||||
pbeot.append(float(a[3]))
|
||||
pbeotnospin.append(float(a[4]))
|
||||
ndistances += 1
|
||||
|
||||
print ndistances
|
||||
wf_at = wf[ndistances-1]
|
||||
pbe_at = pbe[ndistances-1]
|
||||
pbeot_at = pbeot[ndistances-1]
|
||||
pbeot_atnospin = pbeotnospin[ndistances-1]
|
||||
ndistancesexact=0
|
||||
exact = []
|
||||
with open(fileexact, "r") as fp:
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
if(len(a)==0):
|
||||
pass
|
||||
elif("#" in a[0]):
|
||||
pass
|
||||
else:
|
||||
exact.append(float(a[1]))
|
||||
ndistancesexact += 1
|
||||
|
||||
exact_at = exact[ndistances-1]
|
||||
print ndistancesexact
|
||||
|
||||
wf_pbe = []
|
||||
wf_pbeot = []
|
||||
wf_pbeotnospin = []
|
||||
relat_wf = []
|
||||
relat_f12 = []
|
||||
relat_pbe = []
|
||||
relat_pbeot = []
|
||||
relat_pbeotnospin = []
|
||||
relat_exact = []
|
||||
error_wf = []
|
||||
error_f12 = []
|
||||
error_pbe = []
|
||||
error_pbeot = []
|
||||
error_pbeotnospin = []
|
||||
|
||||
for i in range(ndistances):
|
||||
wf_pbe.append(wf[i] + pbe[i])
|
||||
wf_pbeot.append(wf[i] + pbeot[i])
|
||||
wf_pbeotnospin.append(wf[i] + pbeotnospin[i])
|
||||
relat_wf.append(wf[i] - wf_at)
|
||||
relat_pbe.append(wf_pbe[i] - wf_at- pbe_at)
|
||||
relat_pbeot.append(wf_pbeot[i] - wf_at - pbeot_at)
|
||||
relat_pbeotnospin.append(wf_pbeotnospin[i] - wf_at - pbeot_atnospin)
|
||||
relat_exact.append(exact[i] - exact_at)
|
||||
error_wf.append(wf[i] - exact[i])
|
||||
error_pbe.append(wf_pbe[i] - exact[i])
|
||||
error_pbeot.append(wf_pbeot[i] - exact[i])
|
||||
error_pbeotnospin.append(wf_pbeotnospin[i] - exact[i])
|
||||
if is_f12 :
|
||||
relat_f12.append(f12[i] - f12_at)
|
||||
error_f12.append(f12[i] - exact[i])
|
||||
|
||||
|
||||
file_data=filemethod+"E_tot"
|
||||
file_output = open(file_data,"w+")
|
||||
file_data_relat=filemethod+"E_relat"
|
||||
file_data_error=filemethod+"E_error"
|
||||
file_output_relat = open(file_data_relat,"w+")
|
||||
file_output_error = open(file_data_error,"w+")
|
||||
for i in range(ndistances):
|
||||
if is_f12 :
|
||||
file_output.write(str(distance[i]) +' '+str(wf[i]) + ' ' + str(wf_pbe[i]) + ' ' + str(wf_pbeot[i]) + ' ' + str(wf_pbeotnospin[i]) + ' ' + str(f12[i]) + ' ' + str(exact[i]) +'\n')
|
||||
file_output_relat.write(str(distance[i]) +' '+str(relat_wf[i]) + ' ' + str(relat_pbe[i]) + ' ' + str(relat_pbeot[i]) + ' ' + str(relat_pbeotnospin[i]) + ' ' + str(relat_f12[i]) + ' '+ str(relat_exact[i]) +'\n')
|
||||
file_output_error.write(str(distance[i]) +' '+str(error_wf[i]) + ' ' + str(error_pbe[i]) + ' ' + str(error_pbeot[i]) +' ' + str(error_pbeot[i]) +' ' + str(error_f12[i]) + '\n')
|
||||
else:
|
||||
file_output.write(str(distance[i]) +' '+str(wf[i]) + ' ' + str(wf_pbe[i]) + ' ' + str(wf_pbeot[i]) + ' ' + str(wf_pbeotnospin[i]) + ' ' + str(exact[i]) +'\n')
|
||||
file_output_relat.write(str(distance[i]) +' '+str(relat_wf[i]) + ' ' + str(relat_pbe[i]) + ' ' + str(relat_pbeot[i]) + ' ' + str(relat_pbeotnospin[i]) + ' '+ str(relat_exact[i]) +'\n')
|
||||
file_output_error.write(str(distance[i]) +' '+str(error_wf[i]) + ' ' + str(error_pbe[i]) + ' ' + str(error_pbeot[i]) +' ' + str(error_pbeot[i]) + '\n')
|
||||
|
||||
|
||||
123
new/H2_avdz/data/produce_data_full.py
Executable file
123
new/H2_avdz/data/produce_data_full.py
Executable file
@ -0,0 +1,123 @@
|
||||
#!/usr/bin/env python2
|
||||
|
||||
import sys
|
||||
import os
|
||||
|
||||
atom = sys.argv[1]
|
||||
number = sys.argv[2]
|
||||
basis = sys.argv[3]
|
||||
method = sys.argv[4]
|
||||
|
||||
is_f12=os.path.exists("data_f12")
|
||||
|
||||
if is_f12 :
|
||||
f12=[]
|
||||
with open("data_f12", "r") as fp:
|
||||
ndistances=0
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
if(len(a)==0):
|
||||
pass
|
||||
elif("#" in a[0]):
|
||||
pass
|
||||
else:
|
||||
f12.append(float(a[3]))
|
||||
ndistances += 1
|
||||
|
||||
|
||||
f12_at = f12[ndistances-1]
|
||||
filemethod = "data_"+method+"_full_"+basis
|
||||
fileexact = "exact-"+atom+number
|
||||
distance = []
|
||||
wf = []
|
||||
pbe = []
|
||||
pbeot = []
|
||||
pbeotnospin = []
|
||||
|
||||
ndistances=0
|
||||
with open(filemethod, "r") as fp:
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
if(len(a)==0):
|
||||
pass
|
||||
elif("#" in a[0]):
|
||||
pass
|
||||
else:
|
||||
distance.append(float(a[0]))
|
||||
wf.append(float(a[1]))
|
||||
pbe.append(float(a[2]))
|
||||
pbeot.append(float(a[3]))
|
||||
pbeotnospin.append(float(a[4]))
|
||||
ndistances += 1
|
||||
|
||||
print ndistances
|
||||
wf_at = wf[ndistances-1]
|
||||
pbe_at = pbe[ndistances-1]
|
||||
pbeot_at = pbeot[ndistances-1]
|
||||
pbeot_atnospin = pbeotnospin[ndistances-1]
|
||||
ndistancesexact=0
|
||||
exact = []
|
||||
with open(fileexact, "r") as fp:
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
if(len(a)==0):
|
||||
pass
|
||||
elif("#" in a[0]):
|
||||
pass
|
||||
else:
|
||||
exact.append(float(a[1]))
|
||||
ndistancesexact += 1
|
||||
|
||||
exact_at = exact[ndistances-1]
|
||||
print ndistancesexact
|
||||
|
||||
wf_pbe = []
|
||||
wf_pbeot = []
|
||||
wf_pbeotnospin = []
|
||||
relat_wf = []
|
||||
relat_f12 = []
|
||||
relat_pbe = []
|
||||
relat_pbeot = []
|
||||
relat_pbeotnospin = []
|
||||
relat_exact = []
|
||||
error_wf = []
|
||||
error_f12 = []
|
||||
error_pbe = []
|
||||
error_pbeot = []
|
||||
error_pbeotnospin = []
|
||||
|
||||
for i in range(ndistances):
|
||||
wf_pbe.append(wf[i] + pbe[i])
|
||||
wf_pbeot.append(wf[i] + pbeot[i])
|
||||
wf_pbeotnospin.append(wf[i] + pbeotnospin[i])
|
||||
relat_wf.append(wf[i] - wf_at)
|
||||
relat_pbe.append(wf_pbe[i] - wf_at- pbe_at)
|
||||
relat_pbeot.append(wf_pbeot[i] - wf_at - pbeot_at)
|
||||
relat_pbeotnospin.append(wf_pbeotnospin[i] - wf_at - pbeot_atnospin)
|
||||
relat_exact.append(exact[i] - exact_at)
|
||||
error_wf.append(wf[i] - exact[i])
|
||||
error_pbe.append(wf_pbe[i] - exact[i])
|
||||
error_pbeot.append(wf_pbeot[i] - exact[i])
|
||||
error_pbeotnospin.append(wf_pbeotnospin[i] - exact[i])
|
||||
if is_f12 :
|
||||
relat_f12.append(f12[i] - f12_at)
|
||||
error_f12.append(f12[i] - exact[i])
|
||||
|
||||
|
||||
file_data=filemethod+"E_tot_full"
|
||||
file_output = open(file_data,"w+")
|
||||
file_data_relat=filemethod+"E_relat_full"
|
||||
file_data_error=filemethod+"E_error_full"
|
||||
file_output_relat = open(file_data_relat,"w+")
|
||||
file_output_error = open(file_data_error,"w+")
|
||||
for i in range(ndistances):
|
||||
if is_f12 :
|
||||
file_output.write(str(distance[i]) +' '+str(wf[i]) + ' ' + str(wf_pbe[i]) + ' ' + str(wf_pbeot[i]) + ' ' + str(wf_pbeotnospin[i]) + ' ' + str(f12[i]) + ' ' + str(exact[i]) +'\n')
|
||||
file_output_relat.write(str(distance[i]) +' '+str(relat_wf[i]) + ' ' + str(relat_pbe[i]) + ' ' + str(relat_pbeot[i]) + ' ' + str(relat_pbeotnospin[i]) + ' ' + str(relat_f12[i]) + ' '+ str(relat_exact[i]) +'\n')
|
||||
file_output_error.write(str(distance[i]) +' '+str(error_wf[i]) + ' ' + str(error_pbe[i]) + ' ' + str(error_pbeot[i]) +' ' + str(error_pbeot[i]) +' ' + str(error_f12[i]) + '\n')
|
||||
else:
|
||||
file_output.write(str(distance[i]) +' '+str(wf[i]) + ' ' + str(wf_pbe[i]) + ' ' + str(wf_pbeot[i]) + ' ' + str(wf_pbeotnospin[i]) + ' ' + str(exact[i]) +'\n')
|
||||
file_output_relat.write(str(distance[i]) +' '+str(relat_wf[i]) + ' ' + str(relat_pbe[i]) + ' ' + str(relat_pbeot[i]) + ' ' + str(relat_pbeotnospin[i]) + ' '+ str(relat_exact[i]) +'\n')
|
||||
file_output_error.write(str(distance[i]) +' '+str(error_wf[i]) + ' ' + str(error_pbe[i]) + ' ' + str(error_pbeot[i]) +' ' + str(error_pbeot[i]) + '\n')
|
||||
|
||||
|
||||
909
new/H2_avdz/plots/DFT_avdzE_error.eps
Normal file
909
new/H2_avdz/plots/DFT_avdzE_error.eps
Normal file
@ -0,0 +1,909 @@
|
||||
%!PS-Adobe-3.0 EPSF-3.0
|
||||
%%Creator: cairo 1.14.6 (http://cairographics.org)
|
||||
%%CreationDate: Mon Oct 21 14:28:11 2019
|
||||
%%Pages: 1
|
||||
%%DocumentData: Clean7Bit
|
||||
%%LanguageLevel: 2
|
||||
%%BoundingBox: 0 0 360 216
|
||||
%%EndComments
|
||||
%%BeginProlog
|
||||
save
|
||||
50 dict begin
|
||||
/q { gsave } bind def
|
||||
/Q { grestore } bind def
|
||||
/cm { 6 array astore concat } bind def
|
||||
/w { setlinewidth } bind def
|
||||
/J { setlinecap } bind def
|
||||
/j { setlinejoin } bind def
|
||||
/M { setmiterlimit } bind def
|
||||
/d { setdash } bind def
|
||||
/m { moveto } bind def
|
||||
/l { lineto } bind def
|
||||
/c { curveto } bind def
|
||||
/h { closepath } bind def
|
||||
/re { exch dup neg 3 1 roll 5 3 roll moveto 0 rlineto
|
||||
0 exch rlineto 0 rlineto closepath } bind def
|
||||
/S { stroke } bind def
|
||||
/f { fill } bind def
|
||||
/f* { eofill } bind def
|
||||
/n { newpath } bind def
|
||||
/W { clip } bind def
|
||||
/W* { eoclip } bind def
|
||||
/BT { } bind def
|
||||
/ET { } bind def
|
||||
/pdfmark where { pop globaldict /?pdfmark /exec load put }
|
||||
{ globaldict begin /?pdfmark /pop load def /pdfmark
|
||||
/cleartomark load def end } ifelse
|
||||
/BDC { mark 3 1 roll /BDC pdfmark } bind def
|
||||
/EMC { mark /EMC pdfmark } bind def
|
||||
/cairo_store_point { /cairo_point_y exch def /cairo_point_x exch def } def
|
||||
/Tj { show currentpoint cairo_store_point } bind def
|
||||
/TJ {
|
||||
{
|
||||
dup
|
||||
type /stringtype eq
|
||||
{ show } { -0.001 mul 0 cairo_font_matrix dtransform rmoveto } ifelse
|
||||
} forall
|
||||
currentpoint cairo_store_point
|
||||
} bind def
|
||||
/cairo_selectfont { cairo_font_matrix aload pop pop pop 0 0 6 array astore
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||||
cairo_font exch selectfont cairo_point_x cairo_point_y moveto } bind def
|
||||
/Tf { pop /cairo_font exch def /cairo_font_matrix where
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||||
{ pop cairo_selectfont } if } bind def
|
||||
/Td { matrix translate cairo_font_matrix matrix concatmatrix dup
|
||||
/cairo_font_matrix exch def dup 4 get exch 5 get cairo_store_point
|
||||
/cairo_font where { pop cairo_selectfont } if } bind def
|
||||
/Tm { 2 copy 8 2 roll 6 array astore /cairo_font_matrix exch def
|
||||
cairo_store_point /cairo_font where { pop cairo_selectfont } if } bind def
|
||||
/g { setgray } bind def
|
||||
/rg { setrgbcolor } bind def
|
||||
/d1 { setcachedevice } bind def
|
||||
%%EndProlog
|
||||
%%BeginSetup
|
||||
%%BeginResource: font DejaVuSans
|
||||
11 dict begin
|
||||
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|
||||
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||||
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||||
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||||
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||||
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||||
0 1 255 { Encoding exch /.notdef put } for
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||||
Encoding 32 /space put
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||||
Encoding 43 /plus put
|
||||
Encoding 46 /period put
|
||||
Encoding 47 /slash put
|
||||
Encoding 48 /zero put
|
||||
Encoding 49 /one put
|
||||
Encoding 50 /two put
|
||||
Encoding 51 /three put
|
||||
Encoding 52 /four put
|
||||
Encoding 53 /five put
|
||||
Encoding 54 /six put
|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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913
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||||
345.148 10.75 m 341.449 10.75 l S Q
|
||||
BT
|
||||
8 0 0 8 25.992188 202.25 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 0)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
38.75 197.898 m 38.75 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
38.75 10.75 m 38.75 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 34.910156 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 0)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
82.5 197.898 m 82.5 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
82.5 10.75 m 82.5 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 78.660156 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 1)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
126.301 197.898 m 126.301 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
126.301 10.75 m 126.301 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 122.457031 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 2)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
170.051 197.898 m 170.051 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
170.051 10.75 m 170.051 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 166.207031 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 3)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
213.852 197.898 m 213.852 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
213.852 10.75 m 213.852 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 210.007812 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 4)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
257.602 197.898 m 257.602 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
257.602 10.75 m 257.602 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 253.757812 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 5)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
301.398 197.898 m 301.398 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
301.398 10.75 m 301.398 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 297.558594 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 6)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 197.898 m 345.148 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 10.75 m 345.148 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 341.308594 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 7)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
38.75 10.75 306.398 187.148 re S Q
|
||||
0 0.619608 0.45098 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
74.398 10.75 m 76.5 47.801 l 79.25 87.898 l 82 116.898 l 84.75 138.852
|
||||
l 87.449 155.5 l 90.199 167.449 l 92.949 175.852 l 95.699 181.301 l 98.449
|
||||
184.352 l 101.199 185.5 l 103.898 185.102 l 106.648 183.398 l 109.398 180.75
|
||||
l 112.148 177.25 l 114.898 173.102 l 117.648 168.398 l 120.352 163.352
|
||||
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|
||||
135.25 l 136.801 129.449 l 142.301 117.949 l 145.051 112.352 l 147.801
|
||||
106.852 l 150.5 101.449 l 153.25 96.25 l 156 91.199 l 158.75 86.352 l 161.5
|
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81.648 l 164.25 77.148 l 166.949 72.852 l 169.699 68.75 l 172.449 64.852
|
||||
l 175.199 61.102 l 177.949 57.602 l 180.699 54.25 l 183.398 51.102 l 186.148
|
||||
48.148 l 188.898 45.352 l 191.648 42.699 l 194.398 40.25 l 197.102 37.898
|
||||
l 199.852 35.75 l 202.602 33.699 l 205.352 31.801 l 208.102 30.051 l 210.852
|
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28.398 l 213.551 26.898 l 216.301 25.5 l 219.051 24.199 l 221.801 23 l
|
||||
224.551 21.949 l 227.301 20.949 l 230 20 l 232.75 19.199 l 235.5 18.449
|
||||
l 238.25 17.75 l 241 17.148 l 243.699 16.551 l 246.449 16.051 l 249.199
|
||||
15.602 l 251.949 15.148 l 254.699 14.75 l 257.449 14.398 l 260.148 14.051
|
||||
l 265.648 13.449 l 273.898 12.699 l 276.602 12.5 l 282.102 12.102 l 284.852
|
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11.949 l 287.602 11.801 l 290.352 11.648 l 293.051 11.5 l 295.801 11.398
|
||||
l 298.551 11.301 l 301.301 11.25 l 304.051 11.148 l 306.75 11.102 l 315
|
||||
10.949 l 320.5 10.949 l 323.199 10.898 l 345.148 10.898 l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 271.570312 42.050781 Tm
|
||||
/f-0-0 1 Tf
|
||||
(FCI/avdz)Tj
|
||||
ET
|
||||
0 0.619608 0.45098 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
76.648 71.75 m 79.648 74.75 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
76.648 74.75 m 79.648 71.75 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
81 120.051 m 84 123.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
81 123.051 m 84 120.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
85.398 150.898 m 88.398 153.898 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
85.398 153.898 m 88.398 150.898 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
89.801 169.602 m 92.801 172.602 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
89.801 172.602 m 92.801 169.602 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
98.551 183.75 m 101.551 186.75 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
98.551 186.75 m 101.551 183.75 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
107.301 179.898 m 110.301 182.898 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
107.301 182.898 m 110.301 179.898 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
116.051 167.051 m 119.051 170.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
116.051 170.051 m 119.051 167.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
124.801 150.051 m 127.801 153.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
124.801 153.051 m 127.801 150.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
146.699 104.551 m 149.699 107.551 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
146.699 107.551 m 149.699 104.551 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
168.551 66.75 m 171.551 69.75 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
168.551 69.75 m 171.551 66.75 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
212.352 25.25 m 215.352 28.25 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
212.352 28.25 m 215.352 25.25 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
256.102 12.898 m 259.102 15.898 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
256.102 15.898 m 259.102 12.898 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
343.648 9.398 m 346.648 12.398 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
343.648 12.398 m 346.648 9.398 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
321.398 169.449 m 324.398 172.449 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
321.398 172.449 m 324.398 169.449 l S Q
|
||||
0.337255 0.705882 0.913725 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
73.898 10.75 m 76.5 56.898 l 79.25 96.602 l 82 125.199 l 84.75 146.801
|
||||
l 87.449 163.102 l 90.199 174.801 l 92.949 182.852 l 95.699 188 l 98.449
|
||||
190.801 l 101.199 191.648 l 103.898 191 l 106.648 189.102 l 109.398 186.148
|
||||
l 112.148 182.449 l 114.898 178.102 l 117.648 173.199 l 120.352 167.949
|
||||
l 123.102 162.449 l 125.852 156.699 l 128.602 150.898 l 131.352 145 l 134.051
|
||||
139.051 l 136.801 133.148 l 139.551 127.25 l 142.301 121.398 l 145.051
|
||||
115.648 l 147.801 110 l 150.5 104.551 l 153.25 99.199 l 156 94.051 l 158.75
|
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89.102 l 161.5 84.301 l 164.25 79.699 l 166.949 75.301 l 169.699 71.102
|
||||
l 172.449 67.102 l 175.199 63.25 l 177.949 59.648 l 180.699 56.25 l 183.398
|
||||
53 l 186.148 49.949 l 188.898 47.051 l 191.648 44.301 l 194.398 41.75 l
|
||||
197.102 39.352 l 199.852 37.102 l 202.602 35 l 205.352 33 l 208.102 31.199
|
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l 210.852 29.5 l 213.551 27.898 l 216.301 26.449 l 219.051 25.102 l 221.801
|
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23.852 l 224.551 22.699 l 227.301 21.648 l 230 20.699 l 232.75 19.801 l
|
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235.5 19 l 238.25 18.25 l 241 17.602 l 243.699 17 l 246.449 16.449 l 249.199
|
||||
15.949 l 254.699 15.051 l 257.449 14.699 l 260.148 14.301 l 262.898 13.949
|
||||
l 265.648 13.648 l 268.398 13.352 l 273.898 12.852 l 276.602 12.602 l 279.352
|
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12.398 l 284.852 12 l 287.602 11.852 l 290.352 11.699 l 293.051 11.551
|
||||
l 295.801 11.449 l 298.551 11.352 l 301.301 11.25 l 304.051 11.199 l 306.75
|
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11.102 l 312.25 11 l 315 11 l 317.75 10.949 l 320.5 10.949 l 323.199 10.898
|
||||
l 339.648 10.898 l 342.398 10.949 l 345.148 10.949 l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 232.050781 32.722656 Tm
|
||||
/f-0-0 1 Tf
|
||||
(FCI+PBEot0)Tj
|
||||
/f-0-1 1 Tf
|
||||
<01>Tj
|
||||
/f-0-0 1 Tf
|
||||
(/avdz)Tj
|
||||
ET
|
||||
0.337255 0.705882 0.913725 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
76.648 82.102 m 79.648 82.102 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
78.148 80.602 m 78.148 83.602 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
76.648 80.602 m 79.648 83.602 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
76.648 83.602 m 79.648 80.602 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
81 129.801 m 84 129.801 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
82.5 128.301 m 82.5 131.301 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
81 128.301 m 84 131.301 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
81 131.301 m 84 128.301 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
85.398 160.102 m 88.398 160.102 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
86.898 158.602 m 86.898 161.602 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
85.398 158.602 m 88.398 161.602 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
85.398 161.602 m 88.398 158.602 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
89.801 178.301 m 92.801 178.301 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
91.301 176.801 m 91.301 179.801 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
89.801 176.801 m 92.801 179.801 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
89.801 179.801 m 92.801 176.801 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
98.551 191.5 m 101.551 191.5 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
100.051 190 m 100.051 193 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
98.551 190 m 101.551 193 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
98.551 193 m 101.551 190 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
107.301 186.898 m 110.301 186.898 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
108.801 185.398 m 108.801 188.398 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
107.301 185.398 m 110.301 188.398 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
107.301 188.398 m 110.301 185.398 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
116.051 173.398 m 119.051 173.398 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
117.551 171.898 m 117.551 174.898 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
116.051 171.898 m 119.051 174.898 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
116.051 174.898 m 119.051 171.898 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
124.801 155.801 m 127.801 155.801 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
126.301 154.301 m 126.301 157.301 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
124.801 154.301 m 127.801 157.301 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
124.801 157.301 m 127.801 154.301 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
146.699 109.199 m 149.699 109.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
148.199 107.699 m 148.199 110.699 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
146.699 107.699 m 149.699 110.699 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
146.699 110.699 m 149.699 107.699 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
168.551 70.551 m 171.551 70.551 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
170.051 69.051 m 170.051 72.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
168.551 69.051 m 171.551 72.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
168.551 72.051 m 171.551 69.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
212.352 27.75 m 215.352 27.75 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
213.852 26.25 m 213.852 29.25 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
212.352 26.25 m 215.352 29.25 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
212.352 29.25 m 215.352 26.25 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
256.102 14.648 m 259.102 14.648 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
257.602 13.148 m 257.602 16.148 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
256.102 13.148 m 259.102 16.148 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
256.102 16.148 m 259.102 13.148 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
343.648 10.949 m 346.648 10.949 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 9.449 m 345.148 12.449 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
343.648 9.449 m 346.648 12.449 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
343.648 12.449 m 346.648 9.449 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
321.398 180.25 m 324.398 180.25 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
322.898 178.75 m 322.898 181.75 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
321.398 178.75 m 324.398 181.75 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
321.398 181.75 m 324.398 178.75 l S Q
|
||||
0.898039 0.117647 0.0627451 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
73.75 31.898 m 76.5 75.75 l 79.25 111.801 l 82 137.5 l 84.75 156.801 l
|
||||
87.449 171.199 l 90.199 181.199 l 92.949 187.898 l 95.699 192 l 98.449 193.949
|
||||
l 101.199 194.102 l 103.898 192.898 l 106.648 190.5 l 109.398 187.199 l
|
||||
112.148 183.199 l 114.898 178.648 l 117.648 173.648 l 120.352 168.301 l
|
||||
123.102 162.699 l 125.852 156.898 l 131.352 145.102 l 134.051 139.199 l
|
||||
136.801 133.25 l 139.551 127.398 l 142.301 121.602 l 145.051 115.852 l
|
||||
147.801 110.301 l 150.5 104.852 l 153.25 99.551 l 156 94.449 l 158.75 89.5
|
||||
l 161.5 84.699 l 164.25 80.148 l 166.949 75.75 l 169.699 71.5 l 172.449
|
||||
67.5 l 175.199 63.699 l 177.949 60.102 l 180.699 56.648 l 183.398 53.398
|
||||
l 186.148 50.352 l 188.898 47.449 l 191.648 44.699 l 194.398 42.102 l 197.102
|
||||
39.699 l 199.852 37.449 l 202.602 35.301 l 205.352 33.301 l 208.102 31.449
|
||||
l 210.852 29.75 l 213.551 28.148 l 216.301 26.648 l 219.051 25.301 l 221.801
|
||||
24.051 l 224.551 22.898 l 227.301 21.801 l 230 20.852 l 232.75 19.949 l
|
||||
235.5 19.148 l 238.25 18.398 l 241 17.75 l 243.699 17.102 l 246.449 16.551
|
||||
l 249.199 16.051 l 251.949 15.602 l 254.699 15.148 l 257.449 14.75 l 260.148
|
||||
14.398 l 262.898 14.051 l 271.148 13.148 l 273.898 12.898 l 276.602 12.648
|
||||
l 284.852 12.051 l 287.602 11.898 l 290.352 11.75 l 293.051 11.602 l 298.551
|
||||
11.398 l 301.301 11.301 l 304.051 11.25 l 306.75 11.148 l 309.5 11.102
|
||||
l 315 11 l 317.75 11 l 320.5 10.949 l 345.148 10.949 l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 283.5 23.449219 Tm
|
||||
/f-0-0 1 Tf
|
||||
(Exact)Tj
|
||||
ET
|
||||
0.898039 0.117647 0.0627451 rg
|
||||
75.25 184.102 m 75.25 182.102 72.25 182.102 72.25 184.102 c 72.25 186.102
|
||||
75.25 186.102 75.25 184.102 c f
|
||||
q 1 0 0 -1 0 216 cm
|
||||
75.25 31.898 m 75.25 33.898 72.25 33.898 72.25 31.898 c 72.25 29.898 75.25
|
||||
29.898 75.25 31.898 c S Q
|
||||
79.648 117.352 m 79.648 115.352 76.648 115.352 76.648 117.352 c 76.648
|
||||
119.352 79.648 119.352 79.648 117.352 c f
|
||||
q 1 0 0 -1 0 216 cm
|
||||
79.648 98.648 m 79.648 100.648 76.648 100.648 76.648 98.648 c 76.648 96.648
|
||||
79.648 96.648 79.648 98.648 c S Q
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( 1.6)Tj
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298.801 197.898 m 298.801 194.199 l S Q
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158.25 28.949 m 161.25 25.949 l S Q
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q 1 0 0 -1 0 216 cm
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204.801 115.852 m 207.801 118.852 l S Q
|
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204.801 118.852 m 207.801 115.852 l S Q
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250.949 91.602 m 253.949 94.602 l S Q
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250.949 94.602 m 253.949 91.602 l S Q
|
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297.301 9.949 m 300.301 12.949 l S Q
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|
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297.301 12.949 m 300.301 9.949 l S Q
|
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|
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146.199 150.852 m 149.199 153.852 l S Q
|
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q 1 0 0 -1 0 216 cm
|
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146.199 153.852 m 149.199 150.852 l S Q
|
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0 g
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q 1 0 0 -1 0 216 cm
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(FCI+PBE/avdz)Tj
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|
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|
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BT
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(FCI+PBEot/avdz)Tj
|
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ET
|
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0.901961 0.623529 0 rg
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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(FCI+PBEot0)Tj
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|
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|
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|
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|
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158.25 71.648 m 161.25 74.648 l S Q
|
||||
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|
||||
158.25 74.648 m 161.25 71.648 l S Q
|
||||
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|
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|
||||
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|
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|
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|
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204.801 155.699 m 207.801 158.699 l S Q
|
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|
||||
204.801 158.699 m 207.801 155.699 l S Q
|
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|
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|
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|
||||
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|
||||
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|
||||
250.949 126.398 m 253.949 129.398 l S Q
|
||||
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|
||||
250.949 129.398 m 253.949 126.398 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
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|
||||
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|
||||
298.801 40.5 m 298.801 43.5 l S Q
|
||||
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|
||||
297.301 40.5 m 300.301 43.5 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
297.301 43.5 m 300.301 40.5 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
146.199 178.75 m 149.199 181.75 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
146.199 181.75 m 149.199 178.75 l S Q
|
||||
0.898039 0.117647 0.0627451 rg
|
||||
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|
||||
136.449 10.75 m 137.25 15.398 l 140.051 30.551 l 142.898 44.699 l 145.699
|
||||
57.801 l 148.5 70 l 151.301 81.25 l 154.102 91.75 l 156.949 101.398 l 159.75
|
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|
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|
||||
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|
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172 l 199.051 173.199 l 201.852 174 l 204.699 174.449 l 207.5 174.5 l 210.301
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
l 311.449 15.301 l 313.352 10.75 l S Q
|
||||
0 g
|
||||
BT
|
||||
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|
||||
/f-0-0 1 Tf
|
||||
(Exact)Tj
|
||||
ET
|
||||
0.898039 0.117647 0.0627451 rg
|
||||
138.051 204.602 m 138.051 202.602 135.051 202.602 135.051 204.602 c 135.051
|
||||
206.602 138.051 206.602 138.051 204.602 c f
|
||||
q 1 0 0 -1 0 216 cm
|
||||
138.051 11.398 m 138.051 13.398 135.051 13.398 135.051 11.398 c 135.051
|
||||
9.398 138.051 9.398 138.051 11.398 c S Q
|
||||
161.25 105.648 m 161.25 103.648 158.25 103.648 158.25 105.648 c 158.25
|
||||
107.648 161.25 107.648 161.25 105.648 c f
|
||||
q 1 0 0 -1 0 216 cm
|
||||
161.25 110.352 m 161.25 112.352 158.25 112.352 158.25 110.352 c 158.25
|
||||
108.352 161.25 108.352 161.25 110.352 c S Q
|
||||
207.801 41.5 m 207.801 39.5 204.801 39.5 204.801 41.5 c 204.801 43.5 207.801
|
||||
43.5 207.801 41.5 c f
|
||||
q 1 0 0 -1 0 216 cm
|
||||
207.801 174.5 m 207.801 176.5 204.801 176.5 204.801 174.5 c 204.801 172.5
|
||||
207.801 172.5 207.801 174.5 c S Q
|
||||
253.949 80.949 m 253.949 78.949 250.949 78.949 250.949 80.949 c 250.949
|
||||
82.949 253.949 82.949 253.949 80.949 c f
|
||||
q 1 0 0 -1 0 216 cm
|
||||
253.949 135.051 m 253.949 137.051 250.949 137.051 250.949 135.051 c 250.949
|
||||
133.051 253.949 133.051 253.949 135.051 c S Q
|
||||
300.301 171.148 m 300.301 169.148 297.301 169.148 297.301 171.148 c 297.301
|
||||
173.148 300.301 173.148 300.301 171.148 c f
|
||||
q 1 0 0 -1 0 216 cm
|
||||
300.301 44.852 m 300.301 46.852 297.301 46.852 297.301 44.852 c 297.301
|
||||
42.852 300.301 42.852 300.301 44.852 c S Q
|
||||
149.199 26.449 m 149.199 24.449 146.199 24.449 146.199 26.449 c 146.199
|
||||
28.449 149.199 28.449 149.199 26.449 c f
|
||||
q 1 0 0 -1 0 216 cm
|
||||
149.199 189.551 m 149.199 191.551 146.199 191.551 146.199 189.551 c 146.199
|
||||
187.551 149.199 187.551 149.199 189.551 c S Q
|
||||
0 g
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 10.75 301.297 187.148 re S Q
|
||||
Q Q
|
||||
showpage
|
||||
%%Trailer
|
||||
end restore
|
||||
%%EOF
|
||||
16
new/H2_avdz/plots/data_DFT_avdz
Normal file
16
new/H2_avdz/plots/data_DFT_avdz
Normal file
@ -0,0 +1,16 @@
|
||||
# FCI PBE PBEot
|
||||
0.8 -0.98774534 -0.0081941322 -0.0089767455 -0.0090298021
|
||||
0.9 -1.05810703 -0.0075150071 -0.0083645812 -0.0084169712
|
||||
1 -1.10407481 -0.0068889057 -0.0077975068 -0.0078495602
|
||||
1.1 -1.13340667 -0.0063147205 -0.0072736506 -0.0073256487
|
||||
1.2 -1.15117357 -0.0057875741 -0.0067880725 -0.0068401472
|
||||
1.401 -1.16462274 -0.0048517174 -0.0059105601 -0.0059623503
|
||||
1.6 -1.16099407 -0.0040734576 -0.0051603302 -0.0052104107
|
||||
1.8 -1.14878299 -0.0034330116 -0.0045225440 -0.0045695919
|
||||
2 -1.13258840 -0.0029191049 -0.0039900351 -0.0040334744
|
||||
2.5 -1.08930646 -0.0020139654 -0.0029726592 -0.0030071934
|
||||
3 -1.05334365 -0.0013984289 -0.0021907089 -0.0022175781
|
||||
4 -1.01390052 -0.0005131462 -0.0009294215 -0.0009460712
|
||||
5 -1.00213136 -0.0001034495 -0.0002462059 -0.0002550347
|
||||
7 -0.99884042 -0.0000025202 -0.0000119094 -0.0000126823
|
||||
10 -0.99867607 -0.0000000054 -0.0000000656 -0.0000000771
|
||||
15
new/H2_avdz/plots/data_DFT_avdzE_error
Normal file
15
new/H2_avdz/plots/data_DFT_avdzE_error
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 0.03235466 0.0241605278 0.0233779145 0.0233779145
|
||||
0.9 0.02549297 0.0179779629 0.0171283888 0.0171283888
|
||||
1.0 0.02042519 0.0135362843 0.0126276832 0.0126276832
|
||||
1.1 0.01669333 0.0103786095 0.0094196794 0.0094196794
|
||||
1.2 0.01372643 0.0079388559 0.0069383575 0.0069383575
|
||||
1.401 0.00987726 0.0050255426 0.0039666999 0.0039666999
|
||||
1.6 0.00760593 0.0035324724 0.0024455998 0.0024455998
|
||||
1.8 0.00631701 0.0028839984 0.001794466 0.001794466
|
||||
2.0 0.0055116 0.0025924951 0.0015215649 0.0015215649
|
||||
2.5 0.00459354 0.0025795746 0.0016208808 0.0016208808
|
||||
3.0 0.00395635 0.0025579211 0.0017656411 0.0017656411
|
||||
4.0 0.00249948 0.0019863338 0.0015700585 0.0015700585
|
||||
5.0 0.00166864 0.0015651905 0.0014224341 0.0014224341
|
||||
7.0 0.00135958 0.0013570598 0.0013476706 0.0013476706
|
||||
10.0 0.00132393 0.0013239246 0.0013238644 0.0013238644
|
||||
15
new/H2_avdz/plots/data_DFT_avdzE_relat
Normal file
15
new/H2_avdz/plots/data_DFT_avdzE_relat
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 0.01093073 0.0027366032 0.0019540501 0.001901005 -0.0201
|
||||
0.9 -0.05943096 -0.0669459617 -0.0677954756 -0.0678478541 -0.0836
|
||||
1.0 -0.10539874 -0.1122876403 -0.1131961812 -0.1132482231 -0.1245
|
||||
1.1 -0.1347306 -0.1410453151 -0.142004185 -0.1420561716 -0.1501
|
||||
1.2 -0.1524975 -0.1582850687 -0.1592855069 -0.1593375701 -0.1649
|
||||
1.401 -0.16594667 -0.170798382 -0.1718571645 -0.1719089432 -0.1745
|
||||
1.6 -0.162318 -0.1663914522 -0.1674782646 -0.1675283336 -0.1686
|
||||
1.8 -0.15010692 -0.1535399262 -0.1546293984 -0.1546764348 -0.1551
|
||||
2.0 -0.13391233 -0.1368314295 -0.1379022995 -0.1379457273 -0.1381
|
||||
2.5 -0.09063039 -0.09264435 -0.0936029836 -0.0936375063 -0.0939
|
||||
3.0 -0.05466758 -0.0560660035 -0.0568582233 -0.056885081 -0.0573
|
||||
4.0 -0.01522445 -0.0157375908 -0.0161538059 -0.0161704441 -0.0164
|
||||
5.0 -0.00345529 -0.0035587341 -0.0037014303 -0.0037102476 -0.0038
|
||||
7.0 -0.00016435 -0.0001668648 -0.0001761938 -0.0001769552 -0.0002
|
||||
10.0 0.0 -2.70879316735e-18 1.23244882012e-17 -5.10113681083e-17 0.0
|
||||
15
new/H2_avdz/plots/data_DFT_avdzE_tot
Normal file
15
new/H2_avdz/plots/data_DFT_avdzE_tot
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 -0.98774534 -0.9959394722 -0.9967220855 -0.9967751421 -1.0201
|
||||
0.9 -1.05810703 -1.0656220371 -1.0664716112 -1.0665240012 -1.0836
|
||||
1.0 -1.10407481 -1.1109637157 -1.1118723168 -1.1119243702 -1.1245
|
||||
1.1 -1.13340667 -1.1397213905 -1.1406803206 -1.1407323187 -1.1501
|
||||
1.2 -1.15117357 -1.1569611441 -1.1579616425 -1.1580137172 -1.1649
|
||||
1.401 -1.16462274 -1.1694744574 -1.1705333001 -1.1705850903 -1.1745
|
||||
1.6 -1.16099407 -1.1650675276 -1.1661544002 -1.1662044807 -1.1686
|
||||
1.8 -1.14878299 -1.1522160016 -1.153305534 -1.1533525819 -1.1551
|
||||
2.0 -1.1325884 -1.1355075049 -1.1365784351 -1.1366218744 -1.1381
|
||||
2.5 -1.08930646 -1.0913204254 -1.0922791192 -1.0923136534 -1.0939
|
||||
3.0 -1.05334365 -1.0547420789 -1.0555343589 -1.0555612281 -1.0573
|
||||
4.0 -1.01390052 -1.0144136662 -1.0148299415 -1.0148465912 -1.0164
|
||||
5.0 -1.00213136 -1.0022348095 -1.0023775659 -1.0023863947 -1.0038
|
||||
7.0 -0.99884042 -0.9988429402 -0.9988523294 -0.9988531023 -1.0002
|
||||
10.0 -0.99867607 -0.9986760754 -0.9986761356 -0.9986761471 -1.0
|
||||
BIN
new/H2_avdz/plots/data_H2_avdz.tar
Normal file
BIN
new/H2_avdz/plots/data_H2_avdz.tar
Normal file
Binary file not shown.
15
new/H2_avdz/plots/data_f12
Normal file
15
new/H2_avdz/plots/data_f12
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 -1.0201 -0.9877453892800230 -0.9949786882900604
|
||||
0.9 -1.0836 -1.0581070684696585 -1.0643815129396059
|
||||
1 -1.1245 -1.1040748327654808 -1.1101910784622979
|
||||
1.1 -1.1501 -1.1334066852596605 -1.1389039248252977
|
||||
1.2 -1.1649 -1.1511735850271292 -1.1562795331585107
|
||||
1.401 -1.1745 -1.1646227366051742 -1.1693728197007085
|
||||
1.6 -1.1686 -1.1609940648670030 -1.1647238110217524
|
||||
1.8 -1.1551 -1.1487829768948086 -1.1520886754858912
|
||||
2 -1.1381 -1.1325883841002458 -1.1352410055761815
|
||||
2.5 -1.0939 -1.0893064413919156 -1.0922465340095675
|
||||
3 -1.0573 -1.0533436361727893 -1.0556327786223507
|
||||
4 -1.0164 -1.0139005100913896 -1.0150005781373213
|
||||
5 -1.0038 -1.0021313618457466 -1.0032415043721401
|
||||
7 -1.0002 -0.9988400997550585 -0.9989745146934440
|
||||
10 -1.0000 -0.9986759448956809 -0.9987548253119199
|
||||
15
new/H2_avdz/plots/data_fci_avdz
Normal file
15
new/H2_avdz/plots/data_fci_avdz
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 -0.98774534
|
||||
0.9 -1.05810703
|
||||
1 -1.10407481
|
||||
1.1 -1.13340667
|
||||
1.2 -1.15117357
|
||||
1.401 -1.16462274
|
||||
1.6 -1.16099407
|
||||
1.8 -1.14878299
|
||||
2 -1.13258840
|
||||
2.5 -1.08930646
|
||||
3 -1.05334365
|
||||
4 -1.01390052
|
||||
5 -1.00213136
|
||||
7 -0.99884042
|
||||
10 -0.99867607
|
||||
64
new/H2_avdz/plots/plot.sh
Executable file
64
new/H2_avdz/plots/plot.sh
Executable file
@ -0,0 +1,64 @@
|
||||
|
||||
WF=FCI
|
||||
BASIS=avdz
|
||||
METHOD=DFT
|
||||
|
||||
TYPE=relat
|
||||
FILE=data_${METHOD}_${BASIS}E_${TYPE}
|
||||
OUT=${METHOD}_${BASIS}E_${TYPE}
|
||||
#lt -1
|
||||
cat << EOF > pouet.gp
|
||||
set xrange [:7]
|
||||
set yrange [-0.178:0]
|
||||
set key bottom
|
||||
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
|
||||
replot '${FILE}' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
|
||||
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
|
||||
set terminal eps enhanced linewidth 3
|
||||
set output "${OUT}.eps"
|
||||
replot
|
||||
|
||||
EOF
|
||||
|
||||
gnuplot pouet.gp
|
||||
|
||||
if [[ $METHOD == "DFT" ]]; then
|
||||
|
||||
OUT=${METHOD}_${BASIS}E_${TYPE}_zoom
|
||||
cat << EOF > pouet.gp
|
||||
set xrange [.7:2.]
|
||||
set yrange [-0.178:-0.15]
|
||||
set key bottom left
|
||||
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
|
||||
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 ps 0.5 title "${WF}+PBE/$BASIS"
|
||||
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "${WF}+PBEot/$BASIS"
|
||||
replot '${FILE}' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
|
||||
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
|
||||
set terminal eps enhanced linewidth 3
|
||||
set output "${OUT}.eps"
|
||||
replot
|
||||
|
||||
EOF
|
||||
|
||||
fi
|
||||
|
||||
gnuplot pouet.gp
|
||||
|
||||
TYPE=error
|
||||
FILE=data_${METHOD}_${BASIS}E_${TYPE}
|
||||
OUT=${METHOD}_${BASIS}E_${TYPE}
|
||||
#lt -1
|
||||
cat << EOF > pouet.gp
|
||||
set xrange [:7]
|
||||
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
|
||||
replot '${FILE}' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "${WF}+PBEot{/Symbol z}/$BASIS"
|
||||
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "${WF}+PBEot/$BASIS"
|
||||
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 ps 0.5 title "${WF}+PBE/$BASIS"
|
||||
set terminal eps enhanced linewidth 3
|
||||
set output "${OUT}.eps"
|
||||
replot
|
||||
|
||||
EOF
|
||||
|
||||
gnuplot pouet.gp
|
||||
|
||||
9
new/H2_avdz/plots/pouet.gp
Normal file
9
new/H2_avdz/plots/pouet.gp
Normal file
@ -0,0 +1,9 @@
|
||||
set xrange [:7]
|
||||
plot 'data_DFT_avdzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "FCI/avdz"
|
||||
replot 'data_DFT_avdzE_error' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "FCI+PBEot{/Symbol z}/avdz"
|
||||
replot 'data_DFT_avdzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "FCI+PBEot/avdz"
|
||||
replot 'data_DFT_avdzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 ps 0.5 title "FCI+PBE/avdz"
|
||||
set terminal eps enhanced linewidth 3
|
||||
set output "DFT_avdzE_error.eps"
|
||||
replot
|
||||
|
||||
16
new/H2_avtz/data/data_DFT_avtz
Normal file
16
new/H2_avtz/data/data_DFT_avtz
Normal file
@ -0,0 +1,16 @@
|
||||
# FCI PBE PBEot
|
||||
0.8 -1.01572072342232 -0.0027514871 -0.0035434055 -0.0035532869
|
||||
0.9 -1.08017011921229 -0.0024707675 -0.0032604511 -0.0032699084
|
||||
1 -1.12167539872052 -0.0022291306 -0.0030128819 -0.0030219488
|
||||
1.1 -1.14761244402079 -0.0020179660 -0.0027930306 -0.0028017339
|
||||
1.2 -1.16277297898841 -0.0018322362 -0.0025966399 -0.0026050064
|
||||
1.401 -1.17263388078596 -0.0015238011 -0.0022628398 -0.0022706299
|
||||
1.6 -1.16692025990694 -0.0012863136 -0.0019962490 -0.0020035920
|
||||
1.8 -1.15355385610108 -0.0010971719 -0.0017743619 -0.0017812600
|
||||
2 -1.1367403452352 -0.0009450133 -0.0015877050 -0.0015941183
|
||||
2.5 -1.09275627513954 -0.0006674350 -0.0012191050 -0.0012243517
|
||||
3 -1.05634660301335 -0.0004519956 -0.0008975904 -0.0009017477
|
||||
4 -1.01576691073486 -0.0001369097 -0.0003480540 -0.0003503654
|
||||
5 -1.00332750482595 -0.0000272412 -0.0000963207 -0.0000974825
|
||||
7 -0.999827161999526 -0.0000007404 -0.0000056698 -0.0000058980
|
||||
10 -0.99965045434706 -0.0000000018 -0.0000000497 -0.0000000567
|
||||
15
new/H2_avtz/data/data_DFT_avtzE_error
Normal file
15
new/H2_avtz/data/data_DFT_avtzE_error
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 0.00437927657767 0.00162778947767 0.00083587107767 0.00083587107767
|
||||
0.9 0.00342988078769 0.00095911328769 0.00016942968769 0.00016942968769
|
||||
1.0 0.00282460127947 0.00059547067947 -0.00018828062053 -0.00018828062053
|
||||
1.1 0.0024875559792 0.0004695899792 -0.0003054746208 -0.0003054746208
|
||||
1.2 0.00212702101161 0.00029478481161 -0.00046961888839 -0.00046961888839
|
||||
1.401 0.00186611921404 0.00034231811404 -0.00039672058596 -0.00039672058596
|
||||
1.6 0.00167974009305 0.00039342649305 -0.00031650890695 -0.00031650890695
|
||||
1.8 0.0015461438989 0.0004489719989 -0.0002282180011 -0.0002282180011
|
||||
2.0 0.0013596547648 0.0004146414648 -0.0002280502352 -0.0002280502352
|
||||
2.5 0.00114372486046 0.00047628986046 -7.53801395401e-05 -7.53801395401e-05
|
||||
3.0 0.00095339698665 0.00050140138665 5.58065866501e-05 5.58065866501e-05
|
||||
4.0 0.00063308926513 0.00049617956513 0.00028503526513 0.00028503526513
|
||||
5.0 0.00047249517404 0.00044525397404 0.00037617447404 0.00037617447404
|
||||
7.0 0.000372838000474 0.000372097600474 0.000367168200474 0.000367168200474
|
||||
10.0 0.000349545652943 0.000349543852943 0.000349495952943 0.000349495952943
|
||||
15
new/H2_avtz/data/data_DFT_avtzE_relat
Normal file
15
new/H2_avtz/data/data_DFT_avtzE_relat
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 -0.0160702690753 -0.0188217543753 -0.0196136248753 -0.0196234992753 -0.0201
|
||||
0.9 -0.0805196648653 -0.0829904305653 -0.0837800662653 -0.0837895165653 -0.0836
|
||||
1.0 -0.122024944373 -0.124254073173 -0.125037776573 -0.125046836473 -0.1245
|
||||
1.1 -0.147961989674 -0.149979953874 -0.150754970574 -0.150763666874 -0.1501
|
||||
1.2 -0.163122524641 -0.164954759041 -0.165719114841 -0.165727474341 -0.1649
|
||||
1.401 -0.172983426439 -0.174507225739 -0.175246216539 -0.175253999639 -0.1745
|
||||
1.6 -0.16726980556 -0.16855611736 -0.16926600486 -0.16927334086 -0.1686
|
||||
1.8 -0.153903401754 -0.155000571854 -0.155677713954 -0.155684605054 -0.1551
|
||||
2.0 -0.137089890888 -0.138034902388 -0.138677546188 -0.138683952488 -0.1381
|
||||
2.5 -0.0931058207925 -0.0937732539925 -0.0943248760925 -0.0943301157925 -0.0939
|
||||
3.0 -0.0566961486663 -0.0571481424663 -0.0575936893663 -0.0575978396663 -0.0573
|
||||
4.0 -0.0161164563878 -0.0162533642878 -0.0164644606878 -0.0164667650878 -0.0164
|
||||
5.0 -0.0036770504789 -0.0037042898789 -0.0037733214789 -0.0037744762789 -0.0038
|
||||
7.0 -0.000176707652469 -0.000177446252469 -0.000182327752469 -0.000182548952469 -0.0002
|
||||
10.0 0.0 -3.79103653478e-17 -4.3712458732e-18 -2.84423340474e-17 0.0
|
||||
15
new/H2_avtz/data/data_DFT_avtzE_tot
Normal file
15
new/H2_avtz/data/data_DFT_avtzE_tot
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 -1.01572072342 -1.01847221052 -1.01926412892 -1.01927401032 -1.0201
|
||||
0.9 -1.08017011921 -1.08264088671 -1.08343057031 -1.08344002761 -1.0836
|
||||
1.0 -1.12167539872 -1.12390452932 -1.12468828062 -1.12469734752 -1.1245
|
||||
1.1 -1.14761244402 -1.14963041002 -1.15040547462 -1.15041417792 -1.1501
|
||||
1.2 -1.16277297899 -1.16460521519 -1.16536961889 -1.16537798539 -1.1649
|
||||
1.401 -1.17263388079 -1.17415768189 -1.17489672059 -1.17490451069 -1.1745
|
||||
1.6 -1.16692025991 -1.16820657351 -1.16891650891 -1.16892385191 -1.1686
|
||||
1.8 -1.1535538561 -1.154651028 -1.155328218 -1.1553351161 -1.1551
|
||||
2.0 -1.13674034524 -1.13768535854 -1.13832805024 -1.13833446354 -1.1381
|
||||
2.5 -1.09275627514 -1.09342371014 -1.09397538014 -1.09398062684 -1.0939
|
||||
3.0 -1.05634660301 -1.05679859861 -1.05724419341 -1.05724835071 -1.0573
|
||||
4.0 -1.01576691073 -1.01590382043 -1.01611496473 -1.01611727613 -1.0164
|
||||
5.0 -1.00332750483 -1.00335474603 -1.00342382553 -1.00342498733 -1.0038
|
||||
7.0 -0.999827162 -0.9998279024 -0.9998328318 -0.99983306 -1.0002
|
||||
10.0 -0.999650454347 -0.999650456147 -0.999650504047 -0.999650511047 -1.0
|
||||
16
new/H2_avtz/data/data_DFT_full_avtz
Normal file
16
new/H2_avtz/data/data_DFT_full_avtz
Normal file
@ -0,0 +1,16 @@
|
||||
# FCI PBE PBEot
|
||||
0.8 -1.01572072342232 -0.0017973640 -0.0022859977 -0.0023117493
|
||||
0.9 -1.08017011921229 -0.0015797450 -0.0020577585 -0.0020799135
|
||||
1 -1.12167539872052 -0.0013966368 -0.0018624337 -0.0018817067
|
||||
1.1 -1.14761244402079 -0.0012403291 -0.0016929430 -0.0017098657
|
||||
1.2 -1.16277297898841 -0.0011059127 -0.0015449079 -0.0015599003
|
||||
1.401 -1.17263388078596 -0.0008896207 -0.0013013658 -0.0013134615
|
||||
1.6 -1.16692025990694 -0.0007303200 -0.0011159327 -0.0011260759
|
||||
1.8 -1.15355385610108 -0.0006097484 -0.0009700102 -0.0009787573
|
||||
2 -1.1367403452352 -0.0005181405 -0.0008546956 -0.0008624223
|
||||
2.5 -1.09275627513954 -0.0003661272 -0.0006498065 -0.0006558656
|
||||
3 -1.05634660301335 -0.0002556764 -0.0004845685 -0.0004892042
|
||||
4 -1.01576691073486 -0.0000822454 -0.0001924415 -0.0001944279
|
||||
5 -1.00332750482595 -0.0000167048 -0.0000540326 -0.0000548009
|
||||
7 -0.999827161999526 -0.0000005052 -0.0000037628 -0.0000039629
|
||||
10 -0.99965045434706 -0.0000000012 -0.0000000450 -0.0000000517
|
||||
15
new/H2_avtz/data/data_DFT_full_avtzE_error
Normal file
15
new/H2_avtz/data/data_DFT_full_avtzE_error
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 0.00437927657768 0.00258191257768 0.00209327887768 0.00209327887768
|
||||
0.9 0.00342988078771 0.00185013578771 0.00137212228771 0.00137212228771
|
||||
1.0 0.00282460127948 0.00142796447948 0.00096216757948 0.00096216757948
|
||||
1.1 0.00248755597921 0.00124722687921 0.00079461297921 0.00079461297921
|
||||
1.2 0.00212702101159 0.00102110831159 0.00058211311159 0.00058211311159
|
||||
1.401 0.00186611921404 0.00097649851404 0.00056475341404 0.00056475341404
|
||||
1.6 0.00167974009306 0.00094942009306 0.00056380739306 0.00056380739306
|
||||
1.8 0.00154614389892 0.00093639549892 0.00057613369892 0.00057613369892
|
||||
2.0 0.0013596547648 0.0008415142648 0.0005049591648 0.0005049591648
|
||||
2.5 0.00114372486046 0.00077759766046 0.00049391836046 0.00049391836046
|
||||
3.0 0.00095339698665 0.00069772058665 0.00046882848665 0.00046882848665
|
||||
4.0 0.00063308926514 0.00055084386514 0.00044064776514 0.00044064776514
|
||||
5.0 0.00047249517405 0.00045579037405 0.00041846257405 0.00041846257405
|
||||
7.0 0.000372838000474 0.000372332800474 0.000369075200474 0.000369075200474
|
||||
10.0 0.00034954565294 0.00034954445294 0.00034950065294 0.00034950065294
|
||||
15
new/H2_avtz/data/data_DFT_full_avtzE_relat
Normal file
15
new/H2_avtz/data/data_DFT_full_avtzE_relat
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 -0.0160702690753 -0.0178676318753 -0.0183562217753 -0.0183819666753 -0.0201
|
||||
0.9 -0.0805196648652 -0.0820994086652 -0.0825773783652 -0.0825995266652 -0.0836
|
||||
1.0 -0.122024944373 -0.123421579973 -0.123887333073 -0.123906599373 -0.1245
|
||||
1.1 -0.147961989674 -0.149202317574 -0.149654887674 -0.149671803674 -0.1501
|
||||
1.2 -0.163122524641 -0.164228436141 -0.164667387541 -0.164682373241 -0.1649
|
||||
1.401 -0.172983426439 -0.173873045939 -0.174284747239 -0.174296836239 -0.1745
|
||||
1.6 -0.16726980556 -0.16800012436 -0.16838569326 -0.16839582976 -0.1686
|
||||
1.8 -0.153903401754 -0.154513148954 -0.154873366954 -0.154882107354 -0.1551
|
||||
2.0 -0.137089890888 -0.137608030188 -0.137944541488 -0.137952261488 -0.1381
|
||||
2.5 -0.0931058207925 -0.0934719467925 -0.0937555822925 -0.0937616346925 -0.0939
|
||||
3.0 -0.0566961486663 -0.0569518238663 -0.0571806721663 -0.0571853011663 -0.0573
|
||||
4.0 -0.0161164563878 -0.0161987005878 -0.0163088528878 -0.0163108325878 -0.0164
|
||||
5.0 -0.00367705047889 -0.00369375407889 -0.00373103807889 -0.00373179967889 -0.0038
|
||||
7.0 -0.000176707652466 -0.000177211652466 -0.000180425452466 -0.000180618852466 -0.0002
|
||||
10.0 0.0 1.17338572556e-17 5.14415880536e-17 5.21926151103e-17 0.0
|
||||
15
new/H2_avtz/data/data_DFT_full_avtzE_tot
Normal file
15
new/H2_avtz/data/data_DFT_full_avtzE_tot
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 -1.01572072342 -1.01751808742 -1.01800672112 -1.01803247272 -1.0201
|
||||
0.9 -1.08017011921 -1.08174986421 -1.08222787771 -1.08225003271 -1.0836
|
||||
1.0 -1.12167539872 -1.12307203552 -1.12353783242 -1.12355710542 -1.1245
|
||||
1.1 -1.14761244402 -1.14885277312 -1.14930538702 -1.14932230972 -1.1501
|
||||
1.2 -1.16277297899 -1.16387889169 -1.16431788689 -1.16433287929 -1.1649
|
||||
1.401 -1.17263388079 -1.17352350149 -1.17393524659 -1.17394734229 -1.1745
|
||||
1.6 -1.16692025991 -1.16765057991 -1.16803619261 -1.16804633581 -1.1686
|
||||
1.8 -1.1535538561 -1.1541636045 -1.1545238663 -1.1545326134 -1.1551
|
||||
2.0 -1.13674034524 -1.13725848574 -1.13759504084 -1.13760276754 -1.1381
|
||||
2.5 -1.09275627514 -1.09312240234 -1.09340608164 -1.09341214074 -1.0939
|
||||
3.0 -1.05634660301 -1.05660227941 -1.05683117151 -1.05683580721 -1.0573
|
||||
4.0 -1.01576691073 -1.01584915613 -1.01595935223 -1.01596133863 -1.0164
|
||||
5.0 -1.00332750483 -1.00334420963 -1.00338153743 -1.00338230573 -1.0038
|
||||
7.0 -0.999827162 -0.9998276672 -0.9998309248 -0.9998311249 -1.0002
|
||||
10.0 -0.999650454347 -0.999650455547 -0.999650499347 -0.999650506047 -1.0
|
||||
BIN
new/H2_avtz/data/data_H2_avtz.tar
Normal file
BIN
new/H2_avtz/data/data_H2_avtz.tar
Normal file
Binary file not shown.
15
new/H2_avtz/data/data_fci_avtz
Normal file
15
new/H2_avtz/data/data_fci_avtz
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 -1.01572072342232
|
||||
0.9 -1.08017011921229
|
||||
1 -1.12167539872052
|
||||
1.1 -1.14761244402079
|
||||
1.2 -1.16277297898841
|
||||
1.401 -1.17263388078596
|
||||
1.6 -1.16692025990694
|
||||
1.8 -1.15355385610108
|
||||
2 -1.1367403452352
|
||||
2.5 -1.09275627513954
|
||||
3 -1.05634660301335
|
||||
4 -1.01576691073486
|
||||
5 -1.00332750482595
|
||||
7 -0.999827161999526
|
||||
10 -0.99965045434706
|
||||
16
new/H2_avtz/data/exact-H2
Normal file
16
new/H2_avtz/data/exact-H2
Normal file
@ -0,0 +1,16 @@
|
||||
# r exact
|
||||
0.8 -1.0201
|
||||
0.9 -1.0836
|
||||
1 -1.1245
|
||||
1.1 -1.1501
|
||||
1.2 -1.1649
|
||||
1.401 -1.1745
|
||||
1.6 -1.1686
|
||||
1.8 -1.1551
|
||||
2 -1.1381
|
||||
2.5 -1.0939
|
||||
3 -1.0573
|
||||
4 -1.0164
|
||||
5 -1.0038
|
||||
7 -1.0002
|
||||
10 -1.0000
|
||||
94
new/H2_avtz/data/produce_data.py
Executable file
94
new/H2_avtz/data/produce_data.py
Executable file
@ -0,0 +1,94 @@
|
||||
#!/usr/bin/env python2
|
||||
|
||||
import sys
|
||||
|
||||
atom = sys.argv[1]
|
||||
number = sys.argv[2]
|
||||
basis = sys.argv[3]
|
||||
method = sys.argv[4]
|
||||
|
||||
filemethod = "data_"+method+"_"+basis
|
||||
fileexact = "exact-"+atom+number
|
||||
distance = []
|
||||
wf = []
|
||||
pbe = []
|
||||
pbeot = []
|
||||
pbeotnospin = []
|
||||
|
||||
ndistances=0
|
||||
with open(filemethod, "r") as fp:
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
if(len(a)==0):
|
||||
pass
|
||||
elif("#" in a[0]):
|
||||
pass
|
||||
else:
|
||||
distance.append(float(a[0]))
|
||||
wf.append(float(a[1]))
|
||||
pbe.append(float(a[2]))
|
||||
pbeot.append(float(a[3]))
|
||||
pbeotnospin.append(float(a[4]))
|
||||
ndistances += 1
|
||||
|
||||
print ndistances
|
||||
wf_at = wf[ndistances-1]
|
||||
pbe_at = pbe[ndistances-1]
|
||||
pbeot_at = pbeot[ndistances-1]
|
||||
pbeot_atnospin = pbeotnospin[ndistances-1]
|
||||
ndistancesexact=0
|
||||
exact = []
|
||||
with open(fileexact, "r") as fp:
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
if(len(a)==0):
|
||||
pass
|
||||
elif("#" in a[0]):
|
||||
pass
|
||||
else:
|
||||
exact.append(float(a[1]))
|
||||
ndistancesexact += 1
|
||||
|
||||
exact_at = exact[ndistances-1]
|
||||
print ndistancesexact
|
||||
|
||||
wf_pbe = []
|
||||
wf_pbeot = []
|
||||
wf_pbeotnospin = []
|
||||
relat_wf = []
|
||||
relat_pbe = []
|
||||
relat_pbeot = []
|
||||
relat_pbeotnospin = []
|
||||
relat_exact = []
|
||||
error_wf = []
|
||||
error_pbe = []
|
||||
error_pbeot = []
|
||||
error_pbeotnospin = []
|
||||
|
||||
for i in range(ndistances):
|
||||
wf_pbe.append(wf[i] + pbe[i])
|
||||
wf_pbeot.append(wf[i] + pbeot[i])
|
||||
wf_pbeotnospin.append(wf[i] + pbeotnospin[i])
|
||||
relat_wf.append(wf[i] - wf_at)
|
||||
relat_pbe.append(wf_pbe[i] - wf_at- pbe_at)
|
||||
relat_pbeot.append(wf_pbeot[i] - wf_at - pbeot_at)
|
||||
relat_pbeotnospin.append(wf_pbeotnospin[i] - wf_at - pbeot_atnospin)
|
||||
relat_exact.append(exact[i] - exact_at)
|
||||
error_wf.append(wf[i] - exact[i])
|
||||
error_pbe.append(wf_pbe[i] - exact[i])
|
||||
error_pbeot.append(wf_pbeot[i] - exact[i])
|
||||
error_pbeotnospin.append(wf_pbeotnospin[i] - exact[i])
|
||||
|
||||
|
||||
file_data=filemethod+"E_tot"
|
||||
file_output = open(file_data,"w+")
|
||||
file_data_relat=filemethod+"E_relat"
|
||||
file_data_error=filemethod+"E_error"
|
||||
file_output_relat = open(file_data_relat,"w+")
|
||||
file_output_error = open(file_data_error,"w+")
|
||||
for i in range(ndistances):
|
||||
file_output.write(str(distance[i]) +' '+str(wf[i]) + ' ' + str(wf_pbe[i]) + ' ' + str(wf_pbeot[i]) + ' ' + str(wf_pbeotnospin[i]) + ' ' + str(exact[i]) +'\n')
|
||||
file_output_relat.write(str(distance[i]) +' '+str(relat_wf[i]) + ' ' + str(relat_pbe[i]) + ' ' + str(relat_pbeot[i]) + ' ' + str(relat_pbeotnospin[i]) + ' '+ str(relat_exact[i]) +'\n')
|
||||
file_output_error.write(str(distance[i]) +' '+str(error_wf[i]) + ' ' + str(error_pbe[i]) + ' ' + str(error_pbeot[i]) +' ' + str(error_pbeot[i]) + '\n')
|
||||
|
||||
|
||||
125
new/H2_avtz/data/produce_data_full.py
Executable file
125
new/H2_avtz/data/produce_data_full.py
Executable file
@ -0,0 +1,125 @@
|
||||
#!/usr/bin/env python2
|
||||
|
||||
import sys
|
||||
import os
|
||||
|
||||
atom = sys.argv[1]
|
||||
number = sys.argv[2]
|
||||
basis = sys.argv[3]
|
||||
method = sys.argv[4]
|
||||
|
||||
is_f12=os.path.exists("data_f12")
|
||||
|
||||
if is_f12 :
|
||||
f12=[]
|
||||
with open("data_f12", "r") as fp:
|
||||
ndistances=0
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
if(len(a)==0):
|
||||
pass
|
||||
elif("#" in a[0]):
|
||||
pass
|
||||
else:
|
||||
f12.append(float(a[3]))
|
||||
ndistances += 1
|
||||
|
||||
|
||||
if is_f12 :
|
||||
f12_at = f12[ndistances-1]
|
||||
|
||||
filemethod = "data_"+method+"_full_"+basis
|
||||
fileexact = "exact-"+atom+number
|
||||
distance = []
|
||||
wf = []
|
||||
pbe = []
|
||||
pbeot = []
|
||||
pbeotnospin = []
|
||||
|
||||
ndistances=0
|
||||
with open(filemethod, "r") as fp:
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
if(len(a)==0):
|
||||
pass
|
||||
elif("#" in a[0]):
|
||||
pass
|
||||
else:
|
||||
distance.append(float(a[0]))
|
||||
wf.append(float(a[1]))
|
||||
pbe.append(float(a[2]))
|
||||
pbeot.append(float(a[3]))
|
||||
pbeotnospin.append(float(a[4]))
|
||||
ndistances += 1
|
||||
|
||||
print ndistances
|
||||
wf_at = wf[ndistances-1]
|
||||
pbe_at = pbe[ndistances-1]
|
||||
pbeot_at = pbeot[ndistances-1]
|
||||
pbeot_atnospin = pbeotnospin[ndistances-1]
|
||||
ndistancesexact=0
|
||||
exact = []
|
||||
with open(fileexact, "r") as fp:
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
if(len(a)==0):
|
||||
pass
|
||||
elif("#" in a[0]):
|
||||
pass
|
||||
else:
|
||||
exact.append(float(a[1]))
|
||||
ndistancesexact += 1
|
||||
|
||||
exact_at = exact[ndistances-1]
|
||||
print ndistancesexact
|
||||
|
||||
wf_pbe = []
|
||||
wf_pbeot = []
|
||||
wf_pbeotnospin = []
|
||||
relat_wf = []
|
||||
relat_f12 = []
|
||||
relat_pbe = []
|
||||
relat_pbeot = []
|
||||
relat_pbeotnospin = []
|
||||
relat_exact = []
|
||||
error_wf = []
|
||||
error_f12 = []
|
||||
error_pbe = []
|
||||
error_pbeot = []
|
||||
error_pbeotnospin = []
|
||||
|
||||
for i in range(ndistances):
|
||||
wf_pbe.append(wf[i] + pbe[i])
|
||||
wf_pbeot.append(wf[i] + pbeot[i])
|
||||
wf_pbeotnospin.append(wf[i] + pbeotnospin[i])
|
||||
relat_wf.append(wf[i] - wf_at)
|
||||
relat_pbe.append(wf_pbe[i] - wf_at- pbe_at)
|
||||
relat_pbeot.append(wf_pbeot[i] - wf_at - pbeot_at)
|
||||
relat_pbeotnospin.append(wf_pbeotnospin[i] - wf_at - pbeot_atnospin)
|
||||
relat_exact.append(exact[i] - exact_at)
|
||||
error_wf.append(wf[i] - exact[i])
|
||||
error_pbe.append(wf_pbe[i] - exact[i])
|
||||
error_pbeot.append(wf_pbeot[i] - exact[i])
|
||||
error_pbeotnospin.append(wf_pbeotnospin[i] - exact[i])
|
||||
if is_f12 :
|
||||
relat_f12.append(f12[i] - f12_at)
|
||||
error_f12.append(f12[i] - exact[i])
|
||||
|
||||
|
||||
file_data=filemethod+"E_tot"
|
||||
file_output = open(file_data,"w+")
|
||||
file_data_relat=filemethod+"E_relat"
|
||||
file_data_error=filemethod+"E_error"
|
||||
file_output_relat = open(file_data_relat,"w+")
|
||||
file_output_error = open(file_data_error,"w+")
|
||||
for i in range(ndistances):
|
||||
if is_f12 :
|
||||
file_output.write(str(distance[i]) +' '+str(wf[i]) + ' ' + str(wf_pbe[i]) + ' ' + str(wf_pbeot[i]) + ' ' + str(wf_pbeotnospin[i]) + ' ' + str(f12[i]) + ' ' + str(exact[i]) +'\n')
|
||||
file_output_relat.write(str(distance[i]) +' '+str(relat_wf[i]) + ' ' + str(relat_pbe[i]) + ' ' + str(relat_pbeot[i]) + ' ' + str(relat_pbeotnospin[i]) + ' ' + str(relat_f12[i]) + ' '+ str(relat_exact[i]) +'\n')
|
||||
file_output_error.write(str(distance[i]) +' '+str(error_wf[i]) + ' ' + str(error_pbe[i]) + ' ' + str(error_pbeot[i]) +' ' + str(error_pbeot[i]) +' ' + str(error_f12[i]) + '\n')
|
||||
else:
|
||||
file_output.write(str(distance[i]) +' '+str(wf[i]) + ' ' + str(wf_pbe[i]) + ' ' + str(wf_pbeot[i]) + ' ' + str(wf_pbeotnospin[i]) + ' ' + str(exact[i]) +'\n')
|
||||
file_output_relat.write(str(distance[i]) +' '+str(relat_wf[i]) + ' ' + str(relat_pbe[i]) + ' ' + str(relat_pbeot[i]) + ' ' + str(relat_pbeotnospin[i]) + ' '+ str(relat_exact[i]) +'\n')
|
||||
file_output_error.write(str(distance[i]) +' '+str(error_wf[i]) + ' ' + str(error_pbe[i]) + ' ' + str(error_pbeot[i]) +' ' + str(error_pbeot[i]) + '\n')
|
||||
|
||||
|
||||
946
new/H2_avtz/plots/DFT_avtzE_error.eps
Normal file
946
new/H2_avtz/plots/DFT_avtzE_error.eps
Normal file
@ -0,0 +1,946 @@
|
||||
%!PS-Adobe-3.0 EPSF-3.0
|
||||
%%Creator: cairo 1.14.6 (http://cairographics.org)
|
||||
%%CreationDate: Mon Oct 21 14:44:15 2019
|
||||
%%Pages: 1
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||||
%%DocumentData: Clean7Bit
|
||||
%%LanguageLevel: 2
|
||||
%%BoundingBox: 0 0 360 216
|
||||
%%EndComments
|
||||
%%BeginProlog
|
||||
save
|
||||
50 dict begin
|
||||
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|
||||
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|
||||
/cm { 6 array astore concat } bind def
|
||||
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|
||||
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|
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/j { setlinejoin } bind def
|
||||
/M { setmiterlimit } bind def
|
||||
/d { setdash } bind def
|
||||
/m { moveto } bind def
|
||||
/l { lineto } bind def
|
||||
/c { curveto } bind def
|
||||
/h { closepath } bind def
|
||||
/re { exch dup neg 3 1 roll 5 3 roll moveto 0 rlineto
|
||||
0 exch rlineto 0 rlineto closepath } bind def
|
||||
/S { stroke } bind def
|
||||
/f { fill } bind def
|
||||
/f* { eofill } bind def
|
||||
/n { newpath } bind def
|
||||
/W { clip } bind def
|
||||
/W* { eoclip } bind def
|
||||
/BT { } bind def
|
||||
/ET { } bind def
|
||||
/pdfmark where { pop globaldict /?pdfmark /exec load put }
|
||||
{ globaldict begin /?pdfmark /pop load def /pdfmark
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||||
/cleartomark load def end } ifelse
|
||||
/BDC { mark 3 1 roll /BDC pdfmark } bind def
|
||||
/EMC { mark /EMC pdfmark } bind def
|
||||
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|
||||
/Tj { show currentpoint cairo_store_point } bind def
|
||||
/TJ {
|
||||
{
|
||||
dup
|
||||
type /stringtype eq
|
||||
{ show } { -0.001 mul 0 cairo_font_matrix dtransform rmoveto } ifelse
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|
||||
currentpoint cairo_store_point
|
||||
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|
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cairo_font exch selectfont cairo_point_x cairo_point_y moveto } bind def
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{ pop cairo_selectfont } if } bind def
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|
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||||
/cairo_font where { pop cairo_selectfont } if } bind def
|
||||
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||||
cairo_store_point /cairo_font where { pop cairo_selectfont } if } bind def
|
||||
/g { setgray } bind def
|
||||
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|
||||
/d1 { setcachedevice } bind def
|
||||
%%EndProlog
|
||||
%%BeginSetup
|
||||
%%BeginResource: font DejaVuSans
|
||||
11 dict begin
|
||||
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|
||||
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0 1 255 { Encoding exch /.notdef put } for
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|
||||
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||||
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||||
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||||
Encoding 50 /two put
|
||||
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|
||||
Encoding 52 /four put
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||||
Encoding 53 /five put
|
||||
Encoding 54 /six put
|
||||
Encoding 55 /seven put
|
||||
Encoding 66 /B put
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||||
Encoding 67 /C put
|
||||
Encoding 69 /E put
|
||||
Encoding 70 /F put
|
||||
Encoding 73 /I put
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||||
Encoding 80 /P put
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||||
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|
||||
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|
||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
/o 24 def
|
||||
end readonly def
|
||||
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|
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ET
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q 1 0 0 -1 0 216 cm
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48.949 104.301 m 52.648 104.301 l S Q
|
||||
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|
||||
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|
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BT
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|
||||
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|
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BT
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|
||||
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|
||||
BT
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|
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ET
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|
||||
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|
||||
BT
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|
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ET
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|
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|
||||
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|
||||
BT
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|
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|
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( 0.004)Tj
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ET
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q 1 0 0 -1 0 216 cm
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|
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|
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BT
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|
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|
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|
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|
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BT
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|
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/f-0-0 1 Tf
|
||||
( 0)Tj
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ET
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|
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|
||||
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|
||||
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|
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BT
|
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|
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|
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( 1)Tj
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ET
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|
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|
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|
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BT
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/f-0-0 1 Tf
|
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( 2)Tj
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ET
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|
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|
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q 1 0 0 -1 0 216 cm
|
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|
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BT
|
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8 0 0 8 172.058594 5.800781 Tm
|
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/f-0-0 1 Tf
|
||||
( 3)Tj
|
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ET
|
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|
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|
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q 1 0 0 -1 0 216 cm
|
||||
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|
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BT
|
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|
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/f-0-0 1 Tf
|
||||
( 4)Tj
|
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ET
|
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q 1 0 0 -1 0 216 cm
|
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|
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q 1 0 0 -1 0 216 cm
|
||||
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|
||||
BT
|
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8 0 0 8 256.660156 5.800781 Tm
|
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/f-0-0 1 Tf
|
||||
( 5)Tj
|
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ET
|
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q 1 0 0 -1 0 216 cm
|
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|
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q 1 0 0 -1 0 216 cm
|
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|
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BT
|
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8 0 0 8 299.007812 5.800781 Tm
|
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/f-0-0 1 Tf
|
||||
( 6)Tj
|
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ET
|
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q 1 0 0 -1 0 216 cm
|
||||
345.148 197.898 m 345.148 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
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|
||||
BT
|
||||
8 0 0 8 341.308594 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 7)Tj
|
||||
ET
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|
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BT
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(FCI/avtz)Tj
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l S Q
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0 g
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BT
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|
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(FCI+PBEot)Tj
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<01>Tj
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||
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|
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115.148 192.551 m 118.148 189.551 l S Q
|
||||
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|
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|
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|
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|
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|
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123.602 186.25 m 126.602 189.25 l S Q
|
||||
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|
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123.602 189.25 m 126.602 186.25 l S Q
|
||||
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|
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|
||||
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|
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|
||||
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|
||||
132.102 186.199 m 135.102 189.199 l S Q
|
||||
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|
||||
132.102 189.199 m 135.102 186.199 l S Q
|
||||
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|
||||
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|
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q 1 0 0 -1 0 216 cm
|
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|
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|
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153.25 180.5 m 156.25 183.5 l S Q
|
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|
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153.25 183.5 m 156.25 180.5 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
174.398 177.102 m 177.398 177.102 l S Q
|
||||
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|
||||
175.898 175.602 m 175.898 178.602 l S Q
|
||||
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|
||||
174.398 175.602 m 177.398 178.602 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
174.398 178.602 m 177.398 175.602 l S Q
|
||||
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|
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|
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|
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|
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q 1 0 0 -1 0 216 cm
|
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216.699 167 m 219.699 170 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
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216.699 170 m 219.699 167 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
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259 165.102 m 262 165.102 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
260.5 163.602 m 260.5 166.602 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
259 163.602 m 262 166.602 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
259 166.602 m 262 163.602 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
343.648 165.449 m 346.648 165.449 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 163.949 m 345.148 166.949 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
343.648 163.949 m 346.648 166.949 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
343.648 166.949 m 346.648 163.949 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
321.398 28.398 m 324.398 28.398 l S Q
|
||||
q 1 0 0 -1 0 216 cm
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||||
/P 21 def
|
||||
/B 22 def
|
||||
/E 23 def
|
||||
/o 24 def
|
||||
/x 25 def
|
||||
/c 26 def
|
||||
end readonly def
|
||||
/sfnts [
|
||||
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759
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
q 1 0 0 -1 0 216 cm
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||||
298.801 10.75 m 298.801 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 291.140625 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 1.8)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 197.898 m 345.148 194.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 10.75 m 345.148 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 341.308594 5.800781 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 2)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
43.852 10.75 301.297 187.148 re S Q
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||||
0.901961 0.623529 0 rg
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||||
139 10.75 m 140.051 16.602 l 142.898 31.051 l 145.699 44.5 l 148.5 56.949
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
l 297.398 40 l 300.199 33.648 l 303 27.25 l 305.801 20.801 l 308.648 14.25
|
||||
l 310.102 10.75 l S Q
|
||||
0 g
|
||||
BT
|
||||
8 0 0 8 273.511719 51.347656 Tm
|
||||
/f-0-0 1 Tf
|
||||
(FCI/avtz)Tj
|
||||
ET
|
||||
0.901961 0.623529 0 rg
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||||
q 1 0 0 -1 0 216 cm
|
||||
158.25 96.949 3 3 re S Q
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||||
q 1 0 0 -1 0 216 cm
|
||||
204.801 162.852 3 3 re S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
250.949 124.699 3 3 re S Q
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||||
q 1 0 0 -1 0 216 cm
|
||||
297.301 35.352 3 3 re S Q
|
||||
q 1 0 0 -1 0 216 cm
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321.398 160.148 3 3 re S Q
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||||
0 0.619608 0.45098 rg
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l 294.602 52.852 l 297.398 46.551 l 300.199 40.199 l 303 33.75 l 305.801
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||||
27.199 l 308.648 20.602 l 311.449 13.949 l 312.75 10.75 l S Q
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0 g
|
||||
BT
|
||||
8 0 0 8 218.773438 42.023438 Tm
|
||||
/f-0-0 1 Tf
|
||||
(FCI+PBEot0)Tj
|
||||
/f-0-1 1 Tf
|
||||
<01>Tj
|
||||
/f-0-0 1 Tf
|
||||
(-full/avtz)Tj
|
||||
ET
|
||||
0 0.619608 0.45098 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
158.25 107.398 m 161.25 110.398 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
158.25 110.398 m 161.25 107.398 l S Q
|
||||
q 1 0 0 -1 0 216 cm
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||||
204.801 171.648 m 207.801 174.648 l S Q
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||||
q 1 0 0 -1 0 216 cm
|
||||
204.801 174.648 m 207.801 171.648 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
250.949 132.199 m 253.949 135.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
250.949 135.199 m 253.949 132.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
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||||
297.301 41.898 m 300.301 44.898 l S Q
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||||
q 1 0 0 -1 0 216 cm
|
||||
297.301 44.898 m 300.301 41.898 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
321.398 169.449 m 324.398 172.449 l S Q
|
||||
q 1 0 0 -1 0 216 cm
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||||
321.398 172.449 m 324.398 169.449 l S Q
|
||||
0.337255 0.705882 0.913725 rg
|
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q 1 0 0 -1 0 216 cm
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l S Q
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0 g
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||||
BT
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8 0 0 8 233.992188 32.722656 Tm
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||||
/f-0-0 1 Tf
|
||||
(FCI+PBEot0)Tj
|
||||
/f-0-1 1 Tf
|
||||
<01>Tj
|
||||
/f-0-0 1 Tf
|
||||
(/avtz)Tj
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ET
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0.337255 0.705882 0.913725 rg
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q 1 0 0 -1 0 216 cm
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135.051 15.852 m 138.051 15.852 l S Q
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q 1 0 0 -1 0 216 cm
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136.551 14.352 m 136.551 17.352 l S Q
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q 1 0 0 -1 0 216 cm
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135.051 14.352 m 138.051 17.352 l S Q
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q 1 0 0 -1 0 216 cm
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135.051 17.352 m 138.051 14.352 l S Q
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q 1 0 0 -1 0 216 cm
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158.25 114.352 m 161.25 117.352 l S Q
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q 1 0 0 -1 0 216 cm
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158.25 117.352 m 161.25 114.352 l S Q
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q 1 0 0 -1 0 216 cm
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204.801 179.551 m 207.801 179.551 l S Q
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q 1 0 0 -1 0 216 cm
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206.301 178.051 m 206.301 181.051 l S Q
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||||
q 1 0 0 -1 0 216 cm
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204.801 178.051 m 207.801 181.051 l S Q
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q 1 0 0 -1 0 216 cm
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q 1 0 0 -1 0 216 cm
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250.949 138.051 m 253.949 141.051 l S Q
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q 1 0 0 -1 0 216 cm
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250.949 141.051 m 253.949 138.051 l S Q
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q 1 0 0 -1 0 216 cm
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297.301 48.75 m 300.301 48.75 l S Q
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q 1 0 0 -1 0 216 cm
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|
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q 1 0 0 -1 0 216 cm
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297.301 50.25 m 300.301 47.25 l S Q
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322.898 178.75 m 322.898 181.75 l S Q
|
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q 1 0 0 -1 0 216 cm
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321.398 178.75 m 324.398 181.75 l S Q
|
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q 1 0 0 -1 0 216 cm
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321.398 181.75 m 324.398 178.75 l S Q
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0.898039 0.117647 0.0627451 rg
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q 1 0 0 -1 0 216 cm
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l 311.449 15.301 l 313.352 10.75 l S Q
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0 g
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BT
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8 0 0 8 283.5 23.449219 Tm
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/f-0-0 1 Tf
|
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(Exact)Tj
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ET
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0.898039 0.117647 0.0627451 rg
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138.051 204.602 m 138.051 202.602 135.051 202.602 135.051 204.602 c 135.051
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q 1 0 0 -1 0 216 cm
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|
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|
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28.449 324.398 28.449 324.398 26.449 c f
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q 1 0 0 -1 0 216 cm
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187.551 324.398 187.551 324.398 189.551 c S Q
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0 g
|
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q 1 0 0 -1 0 216 cm
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Q Q
|
||||
showpage
|
||||
%%Trailer
|
||||
end restore
|
||||
%%EOF
|
||||
16
new/H2_avtz/plots/data_DFT_avtz
Normal file
16
new/H2_avtz/plots/data_DFT_avtz
Normal file
@ -0,0 +1,16 @@
|
||||
# FCI PBE PBEot
|
||||
0.8 -1.01572072342232 -0.0027514871 -0.0035434055 -0.0035532869
|
||||
0.9 -1.08017011921229 -0.0024707675 -0.0032604511 -0.0032699084
|
||||
1 -1.12167539872052 -0.0022291306 -0.0030128819 -0.0030219488
|
||||
1.1 -1.14761244402079 -0.0020179660 -0.0027930306 -0.0028017339
|
||||
1.2 -1.16277297898841 -0.0018322362 -0.0025966399 -0.0026050064
|
||||
1.401 -1.17263388078596 -0.0015238011 -0.0022628398 -0.0022706299
|
||||
1.6 -1.16692025990694 -0.0012863136 -0.0019962490 -0.0020035920
|
||||
1.8 -1.15355385610108 -0.0010971719 -0.0017743619 -0.0017812600
|
||||
2 -1.1367403452352 -0.0009450133 -0.0015877050 -0.0015941183
|
||||
2.5 -1.09275627513954 -0.0006674350 -0.0012191050 -0.0012243517
|
||||
3 -1.05634660301335 -0.0004519956 -0.0008975904 -0.0009017477
|
||||
4 -1.01576691073486 -0.0001369097 -0.0003480540 -0.0003503654
|
||||
5 -1.00332750482595 -0.0000272412 -0.0000963207 -0.0000974825
|
||||
7 -0.999827161999526 -0.0000007404 -0.0000056698 -0.0000058980
|
||||
10 -0.99965045434706 -0.0000000018 -0.0000000497 -0.0000000567
|
||||
15
new/H2_avtz/plots/data_DFT_avtzE_error
Normal file
15
new/H2_avtz/plots/data_DFT_avtzE_error
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 0.00437927657767 0.00162778947767 0.00083587107767 0.00083587107767
|
||||
0.9 0.00342988078769 0.00095911328769 0.00016942968769 0.00016942968769
|
||||
1.0 0.00282460127947 0.00059547067947 -0.00018828062053 -0.00018828062053
|
||||
1.1 0.0024875559792 0.0004695899792 -0.0003054746208 -0.0003054746208
|
||||
1.2 0.00212702101161 0.00029478481161 -0.00046961888839 -0.00046961888839
|
||||
1.401 0.00186611921404 0.00034231811404 -0.00039672058596 -0.00039672058596
|
||||
1.6 0.00167974009305 0.00039342649305 -0.00031650890695 -0.00031650890695
|
||||
1.8 0.0015461438989 0.0004489719989 -0.0002282180011 -0.0002282180011
|
||||
2.0 0.0013596547648 0.0004146414648 -0.0002280502352 -0.0002280502352
|
||||
2.5 0.00114372486046 0.00047628986046 -7.53801395401e-05 -7.53801395401e-05
|
||||
3.0 0.00095339698665 0.00050140138665 5.58065866501e-05 5.58065866501e-05
|
||||
4.0 0.00063308926513 0.00049617956513 0.00028503526513 0.00028503526513
|
||||
5.0 0.00047249517404 0.00044525397404 0.00037617447404 0.00037617447404
|
||||
7.0 0.000372838000474 0.000372097600474 0.000367168200474 0.000367168200474
|
||||
10.0 0.000349545652943 0.000349543852943 0.000349495952943 0.000349495952943
|
||||
15
new/H2_avtz/plots/data_DFT_avtzE_relat
Normal file
15
new/H2_avtz/plots/data_DFT_avtzE_relat
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 -0.0160702690753 -0.0188217543753 -0.0196136248753 -0.0196234992753 -0.0201
|
||||
0.9 -0.0805196648653 -0.0829904305653 -0.0837800662653 -0.0837895165653 -0.0836
|
||||
1.0 -0.122024944373 -0.124254073173 -0.125037776573 -0.125046836473 -0.1245
|
||||
1.1 -0.147961989674 -0.149979953874 -0.150754970574 -0.150763666874 -0.1501
|
||||
1.2 -0.163122524641 -0.164954759041 -0.165719114841 -0.165727474341 -0.1649
|
||||
1.401 -0.172983426439 -0.174507225739 -0.175246216539 -0.175253999639 -0.1745
|
||||
1.6 -0.16726980556 -0.16855611736 -0.16926600486 -0.16927334086 -0.1686
|
||||
1.8 -0.153903401754 -0.155000571854 -0.155677713954 -0.155684605054 -0.1551
|
||||
2.0 -0.137089890888 -0.138034902388 -0.138677546188 -0.138683952488 -0.1381
|
||||
2.5 -0.0931058207925 -0.0937732539925 -0.0943248760925 -0.0943301157925 -0.0939
|
||||
3.0 -0.0566961486663 -0.0571481424663 -0.0575936893663 -0.0575978396663 -0.0573
|
||||
4.0 -0.0161164563878 -0.0162533642878 -0.0164644606878 -0.0164667650878 -0.0164
|
||||
5.0 -0.0036770504789 -0.0037042898789 -0.0037733214789 -0.0037744762789 -0.0038
|
||||
7.0 -0.000176707652469 -0.000177446252469 -0.000182327752469 -0.000182548952469 -0.0002
|
||||
10.0 0.0 -3.79103653478e-17 -4.3712458732e-18 -2.84423340474e-17 0.0
|
||||
15
new/H2_avtz/plots/data_DFT_avtzE_tot
Normal file
15
new/H2_avtz/plots/data_DFT_avtzE_tot
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 -1.01572072342 -1.01847221052 -1.01926412892 -1.01927401032 -1.0201
|
||||
0.9 -1.08017011921 -1.08264088671 -1.08343057031 -1.08344002761 -1.0836
|
||||
1.0 -1.12167539872 -1.12390452932 -1.12468828062 -1.12469734752 -1.1245
|
||||
1.1 -1.14761244402 -1.14963041002 -1.15040547462 -1.15041417792 -1.1501
|
||||
1.2 -1.16277297899 -1.16460521519 -1.16536961889 -1.16537798539 -1.1649
|
||||
1.401 -1.17263388079 -1.17415768189 -1.17489672059 -1.17490451069 -1.1745
|
||||
1.6 -1.16692025991 -1.16820657351 -1.16891650891 -1.16892385191 -1.1686
|
||||
1.8 -1.1535538561 -1.154651028 -1.155328218 -1.1553351161 -1.1551
|
||||
2.0 -1.13674034524 -1.13768535854 -1.13832805024 -1.13833446354 -1.1381
|
||||
2.5 -1.09275627514 -1.09342371014 -1.09397538014 -1.09398062684 -1.0939
|
||||
3.0 -1.05634660301 -1.05679859861 -1.05724419341 -1.05724835071 -1.0573
|
||||
4.0 -1.01576691073 -1.01590382043 -1.01611496473 -1.01611727613 -1.0164
|
||||
5.0 -1.00332750483 -1.00335474603 -1.00342382553 -1.00342498733 -1.0038
|
||||
7.0 -0.999827162 -0.9998279024 -0.9998328318 -0.99983306 -1.0002
|
||||
10.0 -0.999650454347 -0.999650456147 -0.999650504047 -0.999650511047 -1.0
|
||||
16
new/H2_avtz/plots/data_DFT_full_avtz
Normal file
16
new/H2_avtz/plots/data_DFT_full_avtz
Normal file
@ -0,0 +1,16 @@
|
||||
# FCI PBE PBEot
|
||||
0.8 -1.01572072342232 -0.0017973640 -0.0022859977 -0.0023117493
|
||||
0.9 -1.08017011921229 -0.0015797450 -0.0020577585 -0.0020799135
|
||||
1 -1.12167539872052 -0.0013966368 -0.0018624337 -0.0018817067
|
||||
1.1 -1.14761244402079 -0.0012403291 -0.0016929430 -0.0017098657
|
||||
1.2 -1.16277297898841 -0.0011059127 -0.0015449079 -0.0015599003
|
||||
1.401 -1.17263388078596 -0.0008896207 -0.0013013658 -0.0013134615
|
||||
1.6 -1.16692025990694 -0.0007303200 -0.0011159327 -0.0011260759
|
||||
1.8 -1.15355385610108 -0.0006097484 -0.0009700102 -0.0009787573
|
||||
2 -1.1367403452352 -0.0005181405 -0.0008546956 -0.0008624223
|
||||
2.5 -1.09275627513954 -0.0003661272 -0.0006498065 -0.0006558656
|
||||
3 -1.05634660301335 -0.0002556764 -0.0004845685 -0.0004892042
|
||||
4 -1.01576691073486 -0.0000822454 -0.0001924415 -0.0001944279
|
||||
5 -1.00332750482595 -0.0000167048 -0.0000540326 -0.0000548009
|
||||
7 -0.999827161999526 -0.0000005052 -0.0000037628 -0.0000039629
|
||||
10 -0.99965045434706 -0.0000000012 -0.0000000450 -0.0000000517
|
||||
15
new/H2_avtz/plots/data_DFT_full_avtzE_error
Normal file
15
new/H2_avtz/plots/data_DFT_full_avtzE_error
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 0.00437927657768 0.00258191257768 0.00209327887768 0.00209327887768
|
||||
0.9 0.00342988078771 0.00185013578771 0.00137212228771 0.00137212228771
|
||||
1.0 0.00282460127948 0.00142796447948 0.00096216757948 0.00096216757948
|
||||
1.1 0.00248755597921 0.00124722687921 0.00079461297921 0.00079461297921
|
||||
1.2 0.00212702101159 0.00102110831159 0.00058211311159 0.00058211311159
|
||||
1.401 0.00186611921404 0.00097649851404 0.00056475341404 0.00056475341404
|
||||
1.6 0.00167974009306 0.00094942009306 0.00056380739306 0.00056380739306
|
||||
1.8 0.00154614389892 0.00093639549892 0.00057613369892 0.00057613369892
|
||||
2.0 0.0013596547648 0.0008415142648 0.0005049591648 0.0005049591648
|
||||
2.5 0.00114372486046 0.00077759766046 0.00049391836046 0.00049391836046
|
||||
3.0 0.00095339698665 0.00069772058665 0.00046882848665 0.00046882848665
|
||||
4.0 0.00063308926514 0.00055084386514 0.00044064776514 0.00044064776514
|
||||
5.0 0.00047249517405 0.00045579037405 0.00041846257405 0.00041846257405
|
||||
7.0 0.000372838000474 0.000372332800474 0.000369075200474 0.000369075200474
|
||||
10.0 0.00034954565294 0.00034954445294 0.00034950065294 0.00034950065294
|
||||
15
new/H2_avtz/plots/data_DFT_full_avtzE_error_full
Normal file
15
new/H2_avtz/plots/data_DFT_full_avtzE_error_full
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 0.00437927657768 0.00258191257768 0.00209327887768 0.00209327887768
|
||||
0.9 0.00342988078771 0.00185013578771 0.00137212228771 0.00137212228771
|
||||
1.0 0.00282460127948 0.00142796447948 0.00096216757948 0.00096216757948
|
||||
1.1 0.00248755597921 0.00124722687921 0.00079461297921 0.00079461297921
|
||||
1.2 0.00212702101159 0.00102110831159 0.00058211311159 0.00058211311159
|
||||
1.401 0.00186611921404 0.00097649851404 0.00056475341404 0.00056475341404
|
||||
1.6 0.00167974009306 0.00094942009306 0.00056380739306 0.00056380739306
|
||||
1.8 0.00154614389892 0.00093639549892 0.00057613369892 0.00057613369892
|
||||
2.0 0.0013596547648 0.0008415142648 0.0005049591648 0.0005049591648
|
||||
2.5 0.00114372486046 0.00077759766046 0.00049391836046 0.00049391836046
|
||||
3.0 0.00095339698665 0.00069772058665 0.00046882848665 0.00046882848665
|
||||
4.0 0.00063308926514 0.00055084386514 0.00044064776514 0.00044064776514
|
||||
5.0 0.00047249517405 0.00045579037405 0.00041846257405 0.00041846257405
|
||||
7.0 0.000372838000474 0.000372332800474 0.000369075200474 0.000369075200474
|
||||
10.0 0.00034954565294 0.00034954445294 0.00034950065294 0.00034950065294
|
||||
15
new/H2_avtz/plots/data_DFT_full_avtzE_relat
Normal file
15
new/H2_avtz/plots/data_DFT_full_avtzE_relat
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 -0.0160702690753 -0.0178676318753 -0.0183562217753 -0.0183819666753 -0.0201
|
||||
0.9 -0.0805196648652 -0.0820994086652 -0.0825773783652 -0.0825995266652 -0.0836
|
||||
1.0 -0.122024944373 -0.123421579973 -0.123887333073 -0.123906599373 -0.1245
|
||||
1.1 -0.147961989674 -0.149202317574 -0.149654887674 -0.149671803674 -0.1501
|
||||
1.2 -0.163122524641 -0.164228436141 -0.164667387541 -0.164682373241 -0.1649
|
||||
1.401 -0.172983426439 -0.173873045939 -0.174284747239 -0.174296836239 -0.1745
|
||||
1.6 -0.16726980556 -0.16800012436 -0.16838569326 -0.16839582976 -0.1686
|
||||
1.8 -0.153903401754 -0.154513148954 -0.154873366954 -0.154882107354 -0.1551
|
||||
2.0 -0.137089890888 -0.137608030188 -0.137944541488 -0.137952261488 -0.1381
|
||||
2.5 -0.0931058207925 -0.0934719467925 -0.0937555822925 -0.0937616346925 -0.0939
|
||||
3.0 -0.0566961486663 -0.0569518238663 -0.0571806721663 -0.0571853011663 -0.0573
|
||||
4.0 -0.0161164563878 -0.0161987005878 -0.0163088528878 -0.0163108325878 -0.0164
|
||||
5.0 -0.00367705047889 -0.00369375407889 -0.00373103807889 -0.00373179967889 -0.0038
|
||||
7.0 -0.000176707652466 -0.000177211652466 -0.000180425452466 -0.000180618852466 -0.0002
|
||||
10.0 0.0 1.17338572556e-17 5.14415880536e-17 5.21926151103e-17 0.0
|
||||
15
new/H2_avtz/plots/data_DFT_full_avtzE_relat_full
Normal file
15
new/H2_avtz/plots/data_DFT_full_avtzE_relat_full
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 -0.0160702690753 -0.0178676318753 -0.0183562217753 -0.0183819666753 -0.0201
|
||||
0.9 -0.0805196648652 -0.0820994086652 -0.0825773783652 -0.0825995266652 -0.0836
|
||||
1.0 -0.122024944373 -0.123421579973 -0.123887333073 -0.123906599373 -0.1245
|
||||
1.1 -0.147961989674 -0.149202317574 -0.149654887674 -0.149671803674 -0.1501
|
||||
1.2 -0.163122524641 -0.164228436141 -0.164667387541 -0.164682373241 -0.1649
|
||||
1.401 -0.172983426439 -0.173873045939 -0.174284747239 -0.174296836239 -0.1745
|
||||
1.6 -0.16726980556 -0.16800012436 -0.16838569326 -0.16839582976 -0.1686
|
||||
1.8 -0.153903401754 -0.154513148954 -0.154873366954 -0.154882107354 -0.1551
|
||||
2.0 -0.137089890888 -0.137608030188 -0.137944541488 -0.137952261488 -0.1381
|
||||
2.5 -0.0931058207925 -0.0934719467925 -0.0937555822925 -0.0937616346925 -0.0939
|
||||
3.0 -0.0566961486663 -0.0569518238663 -0.0571806721663 -0.0571853011663 -0.0573
|
||||
4.0 -0.0161164563878 -0.0161987005878 -0.0163088528878 -0.0163108325878 -0.0164
|
||||
5.0 -0.00367705047889 -0.00369375407889 -0.00373103807889 -0.00373179967889 -0.0038
|
||||
7.0 -0.000176707652466 -0.000177211652466 -0.000180425452466 -0.000180618852466 -0.0002
|
||||
10.0 0.0 1.17338572556e-17 5.14415880536e-17 5.21926151103e-17 0.0
|
||||
15
new/H2_avtz/plots/data_DFT_full_avtzE_tot
Normal file
15
new/H2_avtz/plots/data_DFT_full_avtzE_tot
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 -1.01572072342 -1.01751808742 -1.01800672112 -1.01803247272 -1.0201
|
||||
0.9 -1.08017011921 -1.08174986421 -1.08222787771 -1.08225003271 -1.0836
|
||||
1.0 -1.12167539872 -1.12307203552 -1.12353783242 -1.12355710542 -1.1245
|
||||
1.1 -1.14761244402 -1.14885277312 -1.14930538702 -1.14932230972 -1.1501
|
||||
1.2 -1.16277297899 -1.16387889169 -1.16431788689 -1.16433287929 -1.1649
|
||||
1.401 -1.17263388079 -1.17352350149 -1.17393524659 -1.17394734229 -1.1745
|
||||
1.6 -1.16692025991 -1.16765057991 -1.16803619261 -1.16804633581 -1.1686
|
||||
1.8 -1.1535538561 -1.1541636045 -1.1545238663 -1.1545326134 -1.1551
|
||||
2.0 -1.13674034524 -1.13725848574 -1.13759504084 -1.13760276754 -1.1381
|
||||
2.5 -1.09275627514 -1.09312240234 -1.09340608164 -1.09341214074 -1.0939
|
||||
3.0 -1.05634660301 -1.05660227941 -1.05683117151 -1.05683580721 -1.0573
|
||||
4.0 -1.01576691073 -1.01584915613 -1.01595935223 -1.01596133863 -1.0164
|
||||
5.0 -1.00332750483 -1.00334420963 -1.00338153743 -1.00338230573 -1.0038
|
||||
7.0 -0.999827162 -0.9998276672 -0.9998309248 -0.9998311249 -1.0002
|
||||
10.0 -0.999650454347 -0.999650455547 -0.999650499347 -0.999650506047 -1.0
|
||||
15
new/H2_avtz/plots/data_DFT_full_avtzE_tot_full
Normal file
15
new/H2_avtz/plots/data_DFT_full_avtzE_tot_full
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 -1.01572072342 -1.01751808742 -1.01800672112 -1.01803247272 -1.0201
|
||||
0.9 -1.08017011921 -1.08174986421 -1.08222787771 -1.08225003271 -1.0836
|
||||
1.0 -1.12167539872 -1.12307203552 -1.12353783242 -1.12355710542 -1.1245
|
||||
1.1 -1.14761244402 -1.14885277312 -1.14930538702 -1.14932230972 -1.1501
|
||||
1.2 -1.16277297899 -1.16387889169 -1.16431788689 -1.16433287929 -1.1649
|
||||
1.401 -1.17263388079 -1.17352350149 -1.17393524659 -1.17394734229 -1.1745
|
||||
1.6 -1.16692025991 -1.16765057991 -1.16803619261 -1.16804633581 -1.1686
|
||||
1.8 -1.1535538561 -1.1541636045 -1.1545238663 -1.1545326134 -1.1551
|
||||
2.0 -1.13674034524 -1.13725848574 -1.13759504084 -1.13760276754 -1.1381
|
||||
2.5 -1.09275627514 -1.09312240234 -1.09340608164 -1.09341214074 -1.0939
|
||||
3.0 -1.05634660301 -1.05660227941 -1.05683117151 -1.05683580721 -1.0573
|
||||
4.0 -1.01576691073 -1.01584915613 -1.01595935223 -1.01596133863 -1.0164
|
||||
5.0 -1.00332750483 -1.00334420963 -1.00338153743 -1.00338230573 -1.0038
|
||||
7.0 -0.999827162 -0.9998276672 -0.9998309248 -0.9998311249 -1.0002
|
||||
10.0 -0.999650454347 -0.999650455547 -0.999650499347 -0.999650506047 -1.0
|
||||
BIN
new/H2_avtz/plots/data_H2_avtz.tar
Normal file
BIN
new/H2_avtz/plots/data_H2_avtz.tar
Normal file
Binary file not shown.
15
new/H2_avtz/plots/data_fci_avtz
Normal file
15
new/H2_avtz/plots/data_fci_avtz
Normal file
@ -0,0 +1,15 @@
|
||||
0.8 -1.01572072342232
|
||||
0.9 -1.08017011921229
|
||||
1 -1.12167539872052
|
||||
1.1 -1.14761244402079
|
||||
1.2 -1.16277297898841
|
||||
1.401 -1.17263388078596
|
||||
1.6 -1.16692025990694
|
||||
1.8 -1.15355385610108
|
||||
2 -1.1367403452352
|
||||
2.5 -1.09275627513954
|
||||
3 -1.05634660301335
|
||||
4 -1.01576691073486
|
||||
5 -1.00332750482595
|
||||
7 -0.999827161999526
|
||||
10 -0.99965045434706
|
||||
16
new/H2_avtz/plots/exact-H2
Normal file
16
new/H2_avtz/plots/exact-H2
Normal file
@ -0,0 +1,16 @@
|
||||
# r exact
|
||||
0.8 -1.0201
|
||||
0.9 -1.0836
|
||||
1 -1.1245
|
||||
1.1 -1.1501
|
||||
1.2 -1.1649
|
||||
1.401 -1.1745
|
||||
1.6 -1.1686
|
||||
1.8 -1.1551
|
||||
2 -1.1381
|
||||
2.5 -1.0939
|
||||
3 -1.0573
|
||||
4 -1.0164
|
||||
5 -1.0038
|
||||
7 -1.0002
|
||||
10 -1.0000
|
||||
64
new/H2_avtz/plots/plot.sh
Executable file
64
new/H2_avtz/plots/plot.sh
Executable file
@ -0,0 +1,64 @@
|
||||
|
||||
WF=FCI
|
||||
BASIS=avtz
|
||||
METHOD=DFT_full
|
||||
|
||||
TYPE=relat
|
||||
FILE=data_${METHOD}_${BASIS}E_${TYPE}
|
||||
OUT=${METHOD}_${BASIS}E_${TYPE}
|
||||
#lt -1
|
||||
cat << EOF > pouet.gp
|
||||
set xrange [:7]
|
||||
set yrange [-0.178:0]
|
||||
set key bottom
|
||||
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
|
||||
replot '${FILE}' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
|
||||
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
|
||||
set terminal eps enhanced linewidth 3
|
||||
set output "${OUT}.eps"
|
||||
replot
|
||||
|
||||
EOF
|
||||
|
||||
gnuplot pouet.gp
|
||||
|
||||
if [[ $METHOD == "DFT" ]]; then
|
||||
|
||||
OUT=${METHOD}_${BASIS}E_${TYPE}_zoom
|
||||
cat << EOF > pouet.gp
|
||||
set xrange [.7:2.]
|
||||
set yrange [-0.178:-0.15]
|
||||
set key bottom left
|
||||
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
|
||||
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 ps 0.5 title "${WF}+PBE/$BASIS"
|
||||
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "${WF}+PBEot/$BASIS"
|
||||
replot '${FILE}' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
|
||||
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
|
||||
set terminal eps enhanced linewidth 3
|
||||
set output "${OUT}.eps"
|
||||
replot
|
||||
|
||||
EOF
|
||||
|
||||
fi
|
||||
exit 0
|
||||
gnuplot pouet.gp
|
||||
|
||||
TYPE=error
|
||||
FILE=data_${METHOD}_${BASIS}E_${TYPE}
|
||||
OUT=${METHOD}_${BASIS}E_${TYPE}
|
||||
#lt -1
|
||||
cat << EOF > pouet.gp
|
||||
set xrange [:7]
|
||||
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
|
||||
replot '${FILE}' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "${WF}+PBEot{/Symbol z}/$BASIS"
|
||||
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "${WF}+PBEot/$BASIS"
|
||||
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 ps 0.5 title "${WF}+PBE/$BASIS"
|
||||
set terminal eps enhanced linewidth 3
|
||||
set output "${OUT}.eps"
|
||||
replot
|
||||
|
||||
EOF
|
||||
|
||||
gnuplot pouet.gp
|
||||
|
||||
11
new/H2_avtz/plots/pouet.gp
Normal file
11
new/H2_avtz/plots/pouet.gp
Normal file
@ -0,0 +1,11 @@
|
||||
set xrange [.7:2.]
|
||||
set yrange [-0.178:-0.15]
|
||||
set key bottom
|
||||
plot 'data_DFT_full_avtzE_relat' using 1:2 smooth cspline notitle lt 4 , "" using 1:2 w p lt 4 ps 0.5 title "FCI/avtz"
|
||||
replot 'data_DFT_full_avtzE_relat' using 1:5 smooth cspline notitle lt 2 , "" using 1:5 w p lt 2 ps 0.5 title "FCI+PBEot0{/Symbol z}-full/avtz"
|
||||
replot 'data_DFT_avtzE_relat' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "FCI+PBEot0{/Symbol z}/avtz"
|
||||
replot 'data_DFT_full_avtzE_relat' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
|
||||
set terminal eps enhanced linewidth 3
|
||||
set output "DFT_full_avtzE_relat.eps"
|
||||
replot
|
||||
|
||||
94
new/H2_avtz/plots/produce_data.py
Executable file
94
new/H2_avtz/plots/produce_data.py
Executable file
@ -0,0 +1,94 @@
|
||||
#!/usr/bin/env python2
|
||||
|
||||
import sys
|
||||
|
||||
atom = sys.argv[1]
|
||||
number = sys.argv[2]
|
||||
basis = sys.argv[3]
|
||||
method = sys.argv[4]
|
||||
|
||||
filemethod = "data_"+method+"_"+basis
|
||||
fileexact = "exact-"+atom+number
|
||||
distance = []
|
||||
wf = []
|
||||
pbe = []
|
||||
pbeot = []
|
||||
pbeotnospin = []
|
||||
|
||||
ndistances=0
|
||||
with open(filemethod, "r") as fp:
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
if(len(a)==0):
|
||||
pass
|
||||
elif("#" in a[0]):
|
||||
pass
|
||||
else:
|
||||
distance.append(float(a[0]))
|
||||
wf.append(float(a[1]))
|
||||
pbe.append(float(a[2]))
|
||||
pbeot.append(float(a[3]))
|
||||
pbeotnospin.append(float(a[4]))
|
||||
ndistances += 1
|
||||
|
||||
print ndistances
|
||||
wf_at = wf[ndistances-1]
|
||||
pbe_at = pbe[ndistances-1]
|
||||
pbeot_at = pbeot[ndistances-1]
|
||||
pbeot_atnospin = pbeotnospin[ndistances-1]
|
||||
ndistancesexact=0
|
||||
exact = []
|
||||
with open(fileexact, "r") as fp:
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
if(len(a)==0):
|
||||
pass
|
||||
elif("#" in a[0]):
|
||||
pass
|
||||
else:
|
||||
exact.append(float(a[1]))
|
||||
ndistancesexact += 1
|
||||
|
||||
exact_at = exact[ndistances-1]
|
||||
print ndistancesexact
|
||||
|
||||
wf_pbe = []
|
||||
wf_pbeot = []
|
||||
wf_pbeotnospin = []
|
||||
relat_wf = []
|
||||
relat_pbe = []
|
||||
relat_pbeot = []
|
||||
relat_pbeotnospin = []
|
||||
relat_exact = []
|
||||
error_wf = []
|
||||
error_pbe = []
|
||||
error_pbeot = []
|
||||
error_pbeotnospin = []
|
||||
|
||||
for i in range(ndistances):
|
||||
wf_pbe.append(wf[i] + pbe[i])
|
||||
wf_pbeot.append(wf[i] + pbeot[i])
|
||||
wf_pbeotnospin.append(wf[i] + pbeotnospin[i])
|
||||
relat_wf.append(wf[i] - wf_at)
|
||||
relat_pbe.append(wf_pbe[i] - wf_at- pbe_at)
|
||||
relat_pbeot.append(wf_pbeot[i] - wf_at - pbeot_at)
|
||||
relat_pbeotnospin.append(wf_pbeotnospin[i] - wf_at - pbeot_atnospin)
|
||||
relat_exact.append(exact[i] - exact_at)
|
||||
error_wf.append(wf[i] - exact[i])
|
||||
error_pbe.append(wf_pbe[i] - exact[i])
|
||||
error_pbeot.append(wf_pbeot[i] - exact[i])
|
||||
error_pbeotnospin.append(wf_pbeotnospin[i] - exact[i])
|
||||
|
||||
|
||||
file_data=filemethod+"E_tot"
|
||||
file_output = open(file_data,"w+")
|
||||
file_data_relat=filemethod+"E_relat"
|
||||
file_data_error=filemethod+"E_error"
|
||||
file_output_relat = open(file_data_relat,"w+")
|
||||
file_output_error = open(file_data_error,"w+")
|
||||
for i in range(ndistances):
|
||||
file_output.write(str(distance[i]) +' '+str(wf[i]) + ' ' + str(wf_pbe[i]) + ' ' + str(wf_pbeot[i]) + ' ' + str(wf_pbeotnospin[i]) + ' ' + str(exact[i]) +'\n')
|
||||
file_output_relat.write(str(distance[i]) +' '+str(relat_wf[i]) + ' ' + str(relat_pbe[i]) + ' ' + str(relat_pbeot[i]) + ' ' + str(relat_pbeotnospin[i]) + ' '+ str(relat_exact[i]) +'\n')
|
||||
file_output_error.write(str(distance[i]) +' '+str(error_wf[i]) + ' ' + str(error_pbe[i]) + ' ' + str(error_pbeot[i]) +' ' + str(error_pbeot[i]) + '\n')
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user