From 16d0f22a05731362d22af0f3fb5490621bcdf87c Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 3 Aug 2020 20:05:54 +0200 Subject: [PATCH] Removed gnuplot in data --- Data/RSDFT-CIPSI.org | 4293 +++++------------------------------------- 1 file changed, 479 insertions(+), 3814 deletions(-) diff --git a/Data/RSDFT-CIPSI.org b/Data/RSDFT-CIPSI.org index 0ca3359..77ca86c 100644 --- a/Data/RSDFT-CIPSI.org +++ b/Data/RSDFT-CIPSI.org @@ -4842,7 +4842,6 @@ for basis in ['dz', 'tz', 'qz']: #+RESULTS: #+begin_example - :var dz_ccsdt=dz-ccsdt :var dz_pbe=dz-pbe :var dz_pbe0=dz-pbe0 @@ -4858,6 +4857,8 @@ for basis in ['dz', 'tz', 'qz']: :var dz_cipsi_200=dz-cipsi-2.00 :var dz_cipsi_500=dz-cipsi-5.00 :var dz_cipsi_inf=dz-cipsi-inf + :var tz_cipsi_inf=tz-cipsi-inf + :var qz_cipsi_inf=qz-cipsi-inf :var dz_dmc_100=dz-dmc-1.00 :var dz_dmc_200=dz-dmc-2.00 :var dz_dmc_500=dz-dmc-5.00 @@ -4888,7 +4889,7 @@ for basis in ['dz', 'tz', 'qz']: :var qz_dmc_050=qz-dmc-0.50 #+end_example - #+begin_src python :results output :session :exports both :file rsdft.csv :var dz_ccsdt=dz-ccsdt :var dz_pbe=dz-pbe :var dz_pbe0=dz-pbe0 :var dz_blyp=dz-blyp :var dz_b3lyp=dz-b3lyp :var dz_cipsi_000=dz-cipsi-0.00 :var dz_cipsi_025=dz-cipsi-0.25 :var dz_cipsi_050=dz-cipsi-0.50 :var dz_dmc_000=dz-dmc-0.00 :var dz_dmc_025=dz-dmc-0.25 :var dz_dmc_050=dz-dmc-0.50 :var dz_cipsi_100=dz-cipsi-1.00 :var dz_cipsi_200=dz-cipsi-2.00 :var dz_cipsi_500=dz-cipsi-5.00 :var dz_cipsi_inf=dz-cipsi-inf :var dz_dmc_100=dz-dmc-1.00 :var dz_dmc_200=dz-dmc-2.00 :var dz_dmc_500=dz-dmc-5.00 :var dz_dmc_inf=dz-dmc-inf :var dz_dmc_opt=dz-dmc-opt :var tz_ccsdt=tz-ccsdt :var tz_pbe=tz-pbe :var tz_pbe0=tz-pbe0 :var tz_blyp=tz-blyp :var tz_b3lyp=tz-b3lyp :var tz_cipsi_000=tz-cipsi-0.00 :var tz_cipsi_025=tz-cipsi-0.25 :var tz_cipsi_050=tz-cipsi-0.50 :var tz_dmc_000=tz-dmc-0.00 :var tz_dmc_025=tz-dmc-0.25 :var tz_dmc_050=tz-dmc-0.50 :var tz_cipsi_100=tz-cipsi-1.00 :var tz_dmc_100=tz-dmc-1.00 :var qz_ccsdt=qz-ccsdt :var qz_pbe=qz-pbe :var qz_pbe0=qz-pbe0 :var qz_blyp=qz-blyp :var qz_b3lyp=qz-b3lyp :var qz_cipsi_000=qz-cipsi-0.00 :var qz_cipsi_025=qz-cipsi-0.25 :var qz_cipsi_050=qz-cipsi-0.50 :var qz_dmc_000=qz-dmc-0.00 :var qz_dmc_025=qz-dmc-0.25 :var qz_dmc_050=qz-dmc-0.50 :var cbs_shci=cbs-shci + #+begin_src python :results output :session :exports both :file rsdft.csv :var dz_ccsdt=dz-ccsdt :var dz_pbe=dz-pbe :var dz_pbe0=dz-pbe0 :var dz_blyp=dz-blyp :var dz_b3lyp=dz-b3lyp :var dz_cipsi_000=dz-cipsi-0.00 :var dz_cipsi_025=dz-cipsi-0.25 :var dz_cipsi_050=dz-cipsi-0.50 :var dz_dmc_000=dz-dmc-0.00 :var dz_dmc_025=dz-dmc-0.25 :var dz_dmc_050=dz-dmc-0.50 :var dz_cipsi_100=dz-cipsi-1.00 :var dz_cipsi_200=dz-cipsi-2.00 :var dz_cipsi_500=dz-cipsi-5.00 :var dz_cipsi_inf=dz-cipsi-inf :var tz_cipsi_inf=tz-cipsi-inf :var qz_cipsi_inf=qz-cipsi-inf :var dz_dmc_100=dz-dmc-1.00 :var dz_dmc_200=dz-dmc-2.00 :var dz_dmc_500=dz-dmc-5.00 :var dz_dmc_inf=dz-dmc-inf :var dz_dmc_opt=dz-dmc-opt :var tz_ccsdt=tz-ccsdt :var tz_pbe=tz-pbe :var tz_pbe0=tz-pbe0 :var tz_blyp=tz-blyp :var tz_b3lyp=tz-b3lyp :var tz_cipsi_000=tz-cipsi-0.00 :var tz_cipsi_025=tz-cipsi-0.25 :var tz_cipsi_050=tz-cipsi-0.50 :var tz_dmc_000=tz-dmc-0.00 :var tz_dmc_025=tz-dmc-0.25 :var tz_dmc_050=tz-dmc-0.50 :var tz_cipsi_100=tz-cipsi-1.00 :var tz_dmc_100=tz-dmc-1.00 :var qz_ccsdt=qz-ccsdt :var qz_pbe=qz-pbe :var qz_pbe0=qz-pbe0 :var qz_blyp=qz-blyp :var qz_b3lyp=qz-b3lyp :var qz_cipsi_000=qz-cipsi-0.00 :var qz_cipsi_025=qz-cipsi-0.25 :var qz_cipsi_050=qz-cipsi-0.50 :var qz_dmc_000=qz-dmc-0.00 :var qz_dmc_025=qz-dmc-0.25 :var qz_dmc_050=qz-dmc-0.50 :var cbs_shci=cbs-shci print("Basis,Method,Mu,Molecule,TotalEnergy,TotalEnergyErr,AtomizationEnergy,AtomizationEnergyErr,Ndet") @@ -4916,50 +4917,52 @@ def print_data(x,basis,method,mu): line = ",".join([str(x) for x in line[:5]]) print (f"{basis},{method},{mu},{line},{ndet}") -data = [ (dz_ccsdt,"cc-pVDZ","CCSD(T)",None), - (dz_pbe,"cc-pVDZ","PBE",None), - (dz_pbe0,"cc-pVDZ","PBE0",None), - (dz_blyp,"cc-pVDZ","BLYP",None), - (dz_b3lyp,"cc-pVDZ","B3LYP",None), - (dz_cipsi_000,"cc-pVDZ","CIPSI","0.00"), - (dz_cipsi_025,"cc-pVDZ","CIPSI","0.25"), - (dz_cipsi_050,"cc-pVDZ","CIPSI","0.50"), - (dz_cipsi_100,"cc-pVDZ","CIPSI","1.00"), - (dz_cipsi_200,"cc-pVDZ","CIPSI","2.00"), - (dz_cipsi_500,"cc-pVDZ","CIPSI","5.00"), - (dz_cipsi_inf,"cc-pVDZ","CIPSI","inf"), - (dz_dmc_000,"cc-pVDZ","DMC","0.00"), - (dz_dmc_025,"cc-pVDZ","DMC","0.25"), - (dz_dmc_050,"cc-pVDZ","DMC","0.50"), - (dz_dmc_100,"cc-pVDZ","DMC","1.00"), - (dz_dmc_200,"cc-pVDZ","DMC","2.00"), - (dz_dmc_500,"cc-pVDZ","DMC","5.00"), - (dz_dmc_inf,"cc-pVDZ","DMC","inf"), - (dz_dmc_opt,"cc-pVDZ","DMC","opt"), - (tz_ccsdt,"cc-pVTZ","CCSD(T)",None), - (tz_pbe,"cc-pVTZ","PBE",None), - (tz_pbe0,"cc-pVTZ","PBE0",None), - (tz_blyp,"cc-pVTZ","BLYP",None), - (tz_b3lyp,"cc-pVTZ","B3LYP",None), - (tz_cipsi_000,"cc-pVTZ","CIPSI","0.00"), - (tz_cipsi_025,"cc-pVTZ","CIPSI","0.25"), - (tz_cipsi_050,"cc-pVTZ","CIPSI","0.50"), - (tz_dmc_000,"cc-pVTZ","DMC","0.00"), - (tz_dmc_025,"cc-pVTZ","DMC","0.25"), - (tz_dmc_050,"cc-pVTZ","DMC","0.50"), - (tz_cipsi_100,"cc-pVTZ","CIPSI","1.00"), - (tz_dmc_100,"cc-pVTZ","DMC","1.00"), - (qz_ccsdt,"cc-pVQZ","CCSD(T)",None), - (qz_pbe,"cc-pVQZ","PBE",None), - (qz_pbe0,"cc-pVQZ","PBE0",None), - (qz_blyp,"cc-pVQZ","BLYP",None), - (qz_b3lyp,"cc-pVQZ","B3LYP",None), - (qz_cipsi_000,"cc-pVQZ","CIPSI","0.00"), - (qz_cipsi_025,"cc-pVQZ","CIPSI","0.25"), - (qz_cipsi_050,"cc-pVQZ","CIPSI","0.50"), - (qz_dmc_000,"cc-pVQZ","DMC","0.00"), - (qz_dmc_025,"cc-pVQZ","DMC","0.25"), - (qz_dmc_050,"cc-pVQZ","DMC","0.50"), +data = [ (dz_ccsdt,"VDZ-BFD","CCSD(T)",None), + (dz_pbe,"VDZ-BFD","PBE",None), + (dz_pbe0,"VDZ-BFD","PBE0",None), + (dz_blyp,"VDZ-BFD","BLYP",None), + (dz_b3lyp,"VDZ-BFD","B3LYP",None), + (dz_cipsi_000,"VDZ-BFD","CIPSI","0.00"), + (dz_cipsi_025,"VDZ-BFD","CIPSI","0.25"), + (dz_cipsi_050,"VDZ-BFD","CIPSI","0.50"), + (dz_cipsi_100,"VDZ-BFD","CIPSI","1.00"), + (dz_cipsi_200,"VDZ-BFD","CIPSI","2.00"), + (dz_cipsi_500,"VDZ-BFD","CIPSI","5.00"), + (dz_cipsi_inf,"VDZ-BFD","CIPSI","inf"), + (tz_cipsi_inf,"VTZ-BFD","CIPSI","inf"), + (qz_cipsi_inf,"VQZ-BFD","CIPSI","inf"), + (dz_dmc_000,"VDZ-BFD","DMC","0.00"), + (dz_dmc_025,"VDZ-BFD","DMC","0.25"), + (dz_dmc_050,"VDZ-BFD","DMC","0.50"), + (dz_dmc_100,"VDZ-BFD","DMC","1.00"), + (dz_dmc_200,"VDZ-BFD","DMC","2.00"), + (dz_dmc_500,"VDZ-BFD","DMC","5.00"), + (dz_dmc_inf,"VDZ-BFD","DMC","inf"), + (dz_dmc_opt,"VDZ-BFD","DMC","opt"), + (tz_ccsdt,"VTZ-BFD","CCSD(T)",None), + (tz_pbe,"VTZ-BFD","PBE",None), + (tz_pbe0,"VTZ-BFD","PBE0",None), + (tz_blyp,"VTZ-BFD","BLYP",None), + (tz_b3lyp,"VTZ-BFD","B3LYP",None), + (tz_cipsi_000,"VTZ-BFD","CIPSI","0.00"), + (tz_cipsi_025,"VTZ-BFD","CIPSI","0.25"), + (tz_cipsi_050,"VTZ-BFD","CIPSI","0.50"), + (tz_dmc_000,"VTZ-BFD","DMC","0.00"), + (tz_dmc_025,"VTZ-BFD","DMC","0.25"), + (tz_dmc_050,"VTZ-BFD","DMC","0.50"), + (tz_cipsi_100,"VTZ-BFD","CIPSI","1.00"), + (tz_dmc_100,"VTZ-BFD","DMC","1.00"), + (qz_ccsdt,"VQZ-BFD","CCSD(T)",None), + (qz_pbe,"VQZ-BFD","PBE",None), + (qz_pbe0,"VQZ-BFD","PBE0",None), + (qz_blyp,"VQZ-BFD","BLYP",None), + (qz_b3lyp,"VQZ-BFD","B3LYP",None), + (qz_cipsi_000,"VQZ-BFD","CIPSI","0.00"), + (qz_cipsi_025,"VQZ-BFD","CIPSI","0.25"), + (qz_cipsi_050,"VQZ-BFD","CIPSI","0.50"), + (qz_dmc_000,"VQZ-BFD","DMC","0.00"), + (qz_dmc_025,"VQZ-BFD","DMC","0.25"), + (qz_dmc_050,"VQZ-BFD","DMC","0.50"), (cbs_shci,"CBS","SHCI",None) ] @@ -5387,160 +5390,157 @@ G 1 * Work -** R -*** Initialize packages - #+begin_src R :results output :session *R* :exports both +** Initialize packages + #+begin_src R :results output :session *R* :exports both to_kcal <- 627.502164882 library(ggplot2) library(latex2exp) library(extrafont) loadfonts() - #+end_src + #+end_src - #+RESULTS: - #+begin_example + #+RESULTS: + #+begin_example - Registering fonts with R - - More than one version of regular/bold/italic found for Cannam Codec Fixed. Skipping setup for this font. - More than one version of regular/bold/italic found for Cannam Codec Proportional. Skipping setup for this font. - aakar already registered with pdfFonts(). - Abyssinica SIL already registered with pdfFonts(). - Ani already registered with pdfFonts(). - AnjaliOldLipi already registered with pdfFonts(). - Chandas already registered with pdfFonts(). - Chilanka already registered with pdfFonts(). - DejaVu Math TeX Gyre already registered with pdfFonts(). - DejaVu Sans already registered with pdfFonts(). - DejaVu Sans Light already registered with pdfFonts(). - DejaVu Sans Condensed already registered with pdfFonts(). - DejaVu Sans Mono already registered with pdfFonts(). - DejaVu Serif already registered with pdfFonts(). - DejaVu Serif Condensed already registered with pdfFonts(). - Droid Sans Fallback already registered with pdfFonts(). - Dyuthi already registered with pdfFonts(). - FontAwesome already registered with pdfFonts(). - FreeMono already registered with pdfFonts(). - FreeSans already registered with pdfFonts(). - FreeSerif already registered with pdfFonts(). - Gargi already registered with pdfFonts(). - Garuda already registered with pdfFonts(). - Gubbi already registered with pdfFonts(). - Jamrul already registered with pdfFonts(). - JetBrains Mono already registered with pdfFonts(). - JetBrains Mono ExtraBold already registered with pdfFonts(). - JetBrains Mono Medium already registered with pdfFonts(). - JetBrains Mono NL already registered with pdfFonts(). - JetBrains Mono NL ExtraBold already registered with pdfFonts(). - JetBrains Mono NL Medium already registered with pdfFonts(). - KacstArt already registered with pdfFonts(). - KacstBook already registered with pdfFonts(). - KacstDecorative already registered with pdfFonts(). - KacstDigital already registered with pdfFonts(). - KacstFarsi already registered with pdfFonts(). - KacstLetter already registered with pdfFonts(). - KacstNaskh already registered with pdfFonts(). - KacstOffice already registered with pdfFonts(). - KacstOne already registered with pdfFonts(). - KacstPen already registered with pdfFonts(). - KacstPoster already registered with pdfFonts(). - KacstQurn already registered with pdfFonts(). - KacstScreen already registered with pdfFonts(). - KacstTitle already registered with pdfFonts(). - KacstTitleL already registered with pdfFonts(). - Kalapi already registered with pdfFonts(). - Kalimati already registered with pdfFonts(). - Karumbi already registered with pdfFonts(). - No regular (non-bold, non-italic) version of Keraleeyam. Skipping setup for this font. - Khmer OS already registered with pdfFonts(). - Khmer OS System already registered with pdfFonts(). - More than one version of regular/bold/italic found for Kinnari. Skipping setup for this font. - Laksaman already registered with pdfFonts(). - Lato Black already registered with pdfFonts(). - Lato already registered with pdfFonts(). - Lato Hairline already registered with pdfFonts(). - Lato Heavy already registered with pdfFonts(). - Lato Light already registered with pdfFonts(). - Lato Medium already registered with pdfFonts(). - Lato Semibold already registered with pdfFonts(). - Lato Thin already registered with pdfFonts(). - More than one version of regular/bold/italic found for Liberation Mono. Skipping setup for this font. - More than one version of regular/bold/italic found for Liberation Sans. Skipping setup for this font. - Liberation Sans Narrow already registered with pdfFonts(). - More than one version of regular/bold/italic found for Liberation Serif. Skipping setup for this font. - Likhan already registered with pdfFonts(). - LKLUG already registered with pdfFonts(). - Lohit Assamese already registered with pdfFonts(). - Lohit Bengali already registered with pdfFonts(). - Lohit Devanagari already registered with pdfFonts(). - Lohit Gujarati already registered with pdfFonts(). - Lohit Gurmukhi already registered with pdfFonts(). - Lohit Kannada already registered with pdfFonts(). - Lohit Malayalam already registered with pdfFonts(). - Lohit Odia already registered with pdfFonts(). - Lohit Tamil already registered with pdfFonts(). - Lohit Tamil Classical already registered with pdfFonts(). - Lohit Telugu already registered with pdfFonts(). - Loma already registered with pdfFonts(). - Material Design Icons already registered with pdfFonts(). - Meera already registered with pdfFonts(). - Mitra Mono already registered with pdfFonts(). - mry_KacstQurn already registered with pdfFonts(). - Mukti Narrow already registered with pdfFonts(). - Nakula already registered with pdfFonts(). - Navilu already registered with pdfFonts(). - More than one version of regular/bold/italic found for Norasi. Skipping setup for this font. - Noto Mono already registered with pdfFonts(). - OpenSymbol already registered with pdfFonts(). - Padauk already registered with pdfFonts(). - Padauk Book already registered with pdfFonts(). - More than one version of regular/bold/italic found for padmaa. Skipping setup for this font. - No regular (non-bold, non-italic) version of padmaa-Bold.1.1. Skipping setup for this font. - Pagul already registered with pdfFonts(). - Phetsarath OT already registered with pdfFonts(). - Pothana2000 already registered with pdfFonts(). - Purisa already registered with pdfFonts(). - Rachana already registered with pdfFonts(). - RaghuMalayalam already registered with pdfFonts(). - Rekha already registered with pdfFonts(). - Saab already registered with pdfFonts(). - Sahadeva already registered with pdfFonts(). - Samanata already registered with pdfFonts(). - Samyak Devanagari already registered with pdfFonts(). - Samyak Gujarati already registered with pdfFonts(). - Samyak Malayalam already registered with pdfFonts(). - Samyak Tamil already registered with pdfFonts(). - Sarai already registered with pdfFonts(). - Sawasdee already registered with pdfFonts(). - Source Code Pro Black already registered with pdfFonts(). - Source Code Pro already registered with pdfFonts(). - Source Code Pro ExtraLight already registered with pdfFonts(). - Source Code Pro Light already registered with pdfFonts(). - Source Code Pro Medium already registered with pdfFonts(). - Source Code Pro Semibold already registered with pdfFonts(). - Suruma already registered with pdfFonts(). - Tibetan Machine Uni already registered with pdfFonts(). - TlwgMono already registered with pdfFonts(). - TlwgTypewriter already registered with pdfFonts(). - Tlwg Typist already registered with pdfFonts(). - Tlwg Typo already registered with pdfFonts(). - Ubuntu already registered with pdfFonts(). - Ubuntu Light already registered with pdfFonts(). - Ubuntu Condensed already registered with pdfFonts(). - Ubuntu Mono already registered with pdfFonts(). - More than one version of regular/bold/italic found for Umpush. Skipping setup for this font. - No regular (non-bold, non-italic) version of Uroob. Skipping setup for this font. - utkal already registered with pdfFonts(). - Vemana2000 already registered with pdfFonts(). - Waree already registered with pdfFonts(). - #+end_example -*** Read csv - #+begin_src R :results output :session *R* :exports both + More than one version of regular/bold/italic found for Cannam Codec Fixed. Skipping setup for this font. + More than one version of regular/bold/italic found for Cannam Codec Proportional. Skipping setup for this font. + aakar already registered with pdfFonts(). + Abyssinica SIL already registered with pdfFonts(). + Ani already registered with pdfFonts(). + AnjaliOldLipi already registered with pdfFonts(). + Chandas already registered with pdfFonts(). + Chilanka already registered with pdfFonts(). + DejaVu Math TeX Gyre already registered with pdfFonts(). + DejaVu Sans already registered with pdfFonts(). + DejaVu Sans Light already registered with pdfFonts(). + DejaVu Sans Condensed already registered with pdfFonts(). + DejaVu Sans Mono already registered with pdfFonts(). + DejaVu Serif already registered with pdfFonts(). + DejaVu Serif Condensed already registered with pdfFonts(). + Droid Sans Fallback already registered with pdfFonts(). + Dyuthi already registered with pdfFonts(). + FontAwesome already registered with pdfFonts(). + FreeMono already registered with pdfFonts(). + FreeSans already registered with pdfFonts(). + FreeSerif already registered with pdfFonts(). + Gargi already registered with pdfFonts(). + Garuda already registered with pdfFonts(). + Gubbi already registered with pdfFonts(). + Jamrul already registered with pdfFonts(). + JetBrains Mono already registered with pdfFonts(). + JetBrains Mono ExtraBold already registered with pdfFonts(). + JetBrains Mono Medium already registered with pdfFonts(). + JetBrains Mono NL already registered with pdfFonts(). + JetBrains Mono NL ExtraBold already registered with pdfFonts(). + JetBrains Mono NL Medium already registered with pdfFonts(). + KacstArt already registered with pdfFonts(). + KacstBook already registered with pdfFonts(). + KacstDecorative already registered with pdfFonts(). + KacstDigital already registered with pdfFonts(). + KacstFarsi already registered with pdfFonts(). + KacstLetter already registered with pdfFonts(). + KacstNaskh already registered with pdfFonts(). + KacstOffice already registered with pdfFonts(). + KacstOne already registered with pdfFonts(). + KacstPen already registered with pdfFonts(). + KacstPoster already registered with pdfFonts(). + KacstQurn already registered with pdfFonts(). + KacstScreen already registered with pdfFonts(). + KacstTitle already registered with pdfFonts(). + KacstTitleL already registered with pdfFonts(). + Kalapi already registered with pdfFonts(). + Kalimati already registered with pdfFonts(). + Karumbi already registered with pdfFonts(). + No regular (non-bold, non-italic) version of Keraleeyam. Skipping setup for this font. + Khmer OS already registered with pdfFonts(). + Khmer OS System already registered with pdfFonts(). + More than one version of regular/bold/italic found for Kinnari. Skipping setup for this font. + Laksaman already registered with pdfFonts(). + Lato Black already registered with pdfFonts(). + Lato already registered with pdfFonts(). + Lato Hairline already registered with pdfFonts(). + Lato Heavy already registered with pdfFonts(). + Lato Light already registered with pdfFonts(). + Lato Medium already registered with pdfFonts(). + Lato Semibold already registered with pdfFonts(). + Lato Thin already registered with pdfFonts(). + More than one version of regular/bold/italic found for Liberation Mono. Skipping setup for this font. + More than one version of regular/bold/italic found for Liberation Sans. Skipping setup for this font. + Liberation Sans Narrow already registered with pdfFonts(). + More than one version of regular/bold/italic found for Liberation Serif. Skipping setup for this font. + Likhan already registered with pdfFonts(). + LKLUG already registered with pdfFonts(). + Lohit Assamese already registered with pdfFonts(). + Lohit Bengali already registered with pdfFonts(). + Lohit Devanagari already registered with pdfFonts(). + Lohit Gujarati already registered with pdfFonts(). + Lohit Gurmukhi already registered with pdfFonts(). + Lohit Kannada already registered with pdfFonts(). + Lohit Malayalam already registered with pdfFonts(). + Lohit Odia already registered with pdfFonts(). + Lohit Tamil already registered with pdfFonts(). + Lohit Tamil Classical already registered with pdfFonts(). + Lohit Telugu already registered with pdfFonts(). + Loma already registered with pdfFonts(). + Material Design Icons already registered with pdfFonts(). + Meera already registered with pdfFonts(). + Mitra Mono already registered with pdfFonts(). + mry_KacstQurn already registered with pdfFonts(). + Mukti Narrow already registered with pdfFonts(). + Nakula already registered with pdfFonts(). + Navilu already registered with pdfFonts(). + More than one version of regular/bold/italic found for Norasi. Skipping setup for this font. + Noto Mono already registered with pdfFonts(). + OpenSymbol already registered with pdfFonts(). + Padauk already registered with pdfFonts(). + Padauk Book already registered with pdfFonts(). + More than one version of regular/bold/italic found for padmaa. Skipping setup for this font. + No regular (non-bold, non-italic) version of padmaa-Bold.1.1. Skipping setup for this font. + Pagul already registered with pdfFonts(). + Phetsarath OT already registered with pdfFonts(). + Pothana2000 already registered with pdfFonts(). + Purisa already registered with pdfFonts(). + Rachana already registered with pdfFonts(). + RaghuMalayalam already registered with pdfFonts(). + Rekha already registered with pdfFonts(). + Saab already registered with pdfFonts(). + Sahadeva already registered with pdfFonts(). + Samanata already registered with pdfFonts(). + Samyak Devanagari already registered with pdfFonts(). + Samyak Gujarati already registered with pdfFonts(). + Samyak Malayalam already registered with pdfFonts(). + Samyak Tamil already registered with pdfFonts(). + Sarai already registered with pdfFonts(). + Sawasdee already registered with pdfFonts(). + Source Code Pro Black already registered with pdfFonts(). + Source Code Pro already registered with pdfFonts(). + Source Code Pro ExtraLight already registered with pdfFonts(). + Source Code Pro Light already registered with pdfFonts(). + Source Code Pro Medium already registered with pdfFonts(). + Source Code Pro Semibold already registered with pdfFonts(). + Suruma already registered with pdfFonts(). + Tibetan Machine Uni already registered with pdfFonts(). + TlwgMono already registered with pdfFonts(). + TlwgTypewriter already registered with pdfFonts(). + Tlwg Typist already registered with pdfFonts(). + Tlwg Typo already registered with pdfFonts(). + Ubuntu already registered with pdfFonts(). + Ubuntu Light already registered with pdfFonts(). + Ubuntu Condensed already registered with pdfFonts(). + Ubuntu Mono already registered with pdfFonts(). + More than one version of regular/bold/italic found for Umpush. Skipping setup for this font. + No regular (non-bold, non-italic) version of Uroob. Skipping setup for this font. + utkal already registered with pdfFonts(). + Vemana2000 already registered with pdfFonts(). + Waree already registered with pdfFonts(). + #+end_example +** Read csv + #+begin_src R :results output :session *R* :exports both mad = function(x) { mean(abs(x)) } raw_data <- read.csv("rsdft.csv") ref <- subset(raw_data, Method == "Reference")[c("Molecule","AtomizationEnergy")] -tmp <- subset(raw_data, (Method == "DMC" & Basis == "cc-pVTZ" & AtomizationEnergy != 0.))[c("Molecule","AtomizationEnergy")] +tmp <- subset(raw_data, (Method == "DMC" & Basis == "VTZ-BFD" & AtomizationEnergy != 0.))[c("Molecule","AtomizationEnergy")] get_ref = function(name) { l <- subset(ref,(Molecule == name))$"AtomizationEnergy" @@ -5550,80 +5550,80 @@ raw_data$ref <- sapply(raw_data$"Molecule", get_ref) raw_data$ae.diff <- (raw_data$"AtomizationEnergy" - raw_data$ref) * to_kcal summary(raw_data) - #+end_src + #+end_src - #+RESULTS: - #+begin_example + #+RESULTS: + #+begin_example - Basis Method Mu Molecule - : 55 DMC :1005 :1127 BeH : 46 - CBS : 67 CIPSI : 938 0.00 : 402 C2H2 : 46 - cc-pVDZ:1340 B3LYP : 201 0.25 : 402 C2H4 : 46 - cc-pVQZ: 737 BLYP : 201 0.50 : 402 C2H6 : 46 - cc-pVTZ: 871 CCSD(T): 201 1.00 : 268 CH : 46 - PBE : 201 2.00 : 134 CH2_1A1: 46 - (Other): 323 (Other): 335 (Other):2794 - TotalEnergy TotalEnergyErr AtomizationEnergy AtomizationEnergyErr - Min. :-919.5146 Min. :0.0000 Min. :0.0000 Min. :-75.1781 - 1st Qu.: -22.9060 1st Qu.:0.0003 1st Qu.:0.1513 1st Qu.: -4.9306 - Median : -14.9620 Median :0.0015 Median :0.2740 Median : 0.0002 - Mean : -20.5532 Mean :0.1478 Mean :0.3291 Mean : -3.6719 - 3rd Qu.: -6.7179 3rd Qu.:0.2362 3rd Qu.:0.4667 3rd Qu.: 0.0007 - Max. : -0.1742 Max. :1.1423 Max. :1.1520 Max. : 21.7947 - NA's :55 NA's :1295 NA's :396 NA's :1331 - Ndet ref ae.diff - Min. : 1 Min. :0.00000 Min. :-70.699 - 1st Qu.: 47 1st Qu.:0.09243 1st Qu.: -5.135 - Median : 1194 Median :0.24300 Median : 0.000 - Mean : 1402403 Mean :0.29096 Mean : -3.086 - 3rd Qu.: 91784 3rd Qu.:0.42940 3rd Qu.: 0.000 - Max. :19555662 Max. :1.13690 Max. : 12.632 - NA's :1196 NA's :396 - #+end_example + Basis Method Mu Molecule + : 55 CIPSI :1071 :1127 BeH : 48 + CBS : 67 DMC :1005 0.00 : 402 C2H2 : 48 + VDZ-BFD:1340 B3LYP : 201 0.25 : 402 C2H4 : 48 + VQZ-BFD: 804 BLYP : 201 0.50 : 402 C2H6 : 48 + VTZ-BFD: 937 CCSD(T): 201 1.00 : 268 CH : 48 + PBE : 201 inf : 267 CH2_1A1: 48 + (Other): 323 (Other): 335 (Other):2915 + TotalEnergy TotalEnergyErr AtomizationEnergy AtomizationEnergyErr + Min. :-919.5146 Min. :0.0000 Min. :0.0000 Min. :-75.1781 + 1st Qu.: -22.8949 1st Qu.:0.0002 1st Qu.:0.1396 1st Qu.: -2.3366 + Median : -14.9619 Median :0.0007 Median :0.2691 Median : 0.0002 + Mean : -20.3387 Mean :0.1276 Mean :0.3257 Mean : -2.7038 + 3rd Qu.: -6.7175 3rd Qu.:0.2046 3rd Qu.:0.4622 3rd Qu.: 0.0006 + Max. : -0.1742 Max. :1.1423 Max. :1.1520 Max. : 21.7947 + NA's :55 NA's :1283 NA's :393 NA's :1319 + Ndet ref ae.diff + Min. : 0 Min. :0.00000 Min. :-70.6994 + 1st Qu.: 23 1st Qu.:0.09243 1st Qu.: -5.7936 + Median : 394 Median :0.24300 Median : -0.2783 + Mean : 1176081 Mean :0.29079 Mean : -3.6401 + 3rd Qu.: 41778 3rd Qu.:0.42940 3rd Qu.: 0.0000 + Max. :19555662 Max. :1.13690 Max. : 12.6322 + NA's :1232 NA's :393 + #+end_example -*** Figure energy H2O - #+NAME:tab1 - | $\mu$ | | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | - |------+------------+--------+----------------+--------------+---------+----------------+--------------| - | 0.00 | 0. | 11 | -17.2535927658 | 0.0000616883 | 23 | -17.2567442368 | 0.0000674814 | - | 0.20 | 0.16666667 | 23 | -17.2537299553 | 0.0000673868 | 23 | -17.2567293499 | 0.0000806448 | - | 0.50 | 0.33333333 | 1442 | -17.2539120512 | 0.0001475010 | 1699 | -17.2577489156 | 0.0001590032 | - | 0.75 | 0.42857143 | 3213 | -17.2551351593 | 0.0001757492 | 13362 | -17.2583975528 | 0.0002828675 | - | 1.00 | 0.5 | 6743 | -17.2566320269 | 0.0001881680 | 25673 | -17.2609826285 | 0.0002158278 | - | 1.75 | 0.63636364 | 54540 | -17.2595366309 | 0.0003193539 | 207475 | -17.2635480054 | 0.0001864936 | - | 2.50 | 0.71428571 | 51691 | -17.2593693798 | 0.0002564347 | 858123 | -17.2643468817 | 0.0003484087 | - | 3.80 | 0.79166667 | 103059 | -17.2586706893 | 0.0002222800 | 1621513 | -17.2636697373 | 0.0002950991 | - | 5.70 | 0.85074627 | 102599 | -17.2577349871 | 0.0002927319 | 1629655 | -17.2631675892 | 0.0003358884 | - | 8.50 | 0.89473684 | 101803 | -17.2572986405 | 0.0002283964 | 1643301 | -17.2632963114 | 0.0003799317 | - | inf | 1 | 255971 | -17.257153 | 0.000554 | 1631982 | -17.2638832283 | 0.0002702253 | - #+TBLFM: $2=$1/($1+1) +** Figure energy H2O + #+NAME:tab1 + | $\mu$ | | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | + |------+------------+--------+----------------+--------------+---------+----------------+--------------| + | 0.00 | 0. | 11 | -17.2535927658 | 0.0000616883 | 23 | -17.2567442368 | 0.0000674814 | + | 0.20 | 0.16666667 | 23 | -17.2537299553 | 0.0000673868 | 23 | -17.2567293499 | 0.0000806448 | + | 0.50 | 0.33333333 | 1442 | -17.2539120512 | 0.0001475010 | 1699 | -17.2577489156 | 0.0001590032 | + | 0.75 | 0.42857143 | 3213 | -17.2551351593 | 0.0001757492 | 13362 | -17.2583975528 | 0.0002828675 | + | 1.00 | 0.5 | 6743 | -17.2566320269 | 0.0001881680 | 25673 | -17.2609826285 | 0.0002158278 | + | 1.75 | 0.63636364 | 54540 | -17.2595366309 | 0.0003193539 | 207475 | -17.2635480054 | 0.0001864936 | + | 2.50 | 0.71428571 | 51691 | -17.2593693798 | 0.0002564347 | 858123 | -17.2643468817 | 0.0003484087 | + | 3.80 | 0.79166667 | 103059 | -17.2586706893 | 0.0002222800 | 1621513 | -17.2636697373 | 0.0002950991 | + | 5.70 | 0.85074627 | 102599 | -17.2577349871 | 0.0002927319 | 1629655 | -17.2631675892 | 0.0003358884 | + | 8.50 | 0.89473684 | 101803 | -17.2572986405 | 0.0002283964 | 1643301 | -17.2632963114 | 0.0003799317 | + | inf | 1 | 255971 | -17.257153 | 0.000554 | 1631982 | -17.2638832283 | 0.0002702253 | + #+TBLFM: $2=$1/($1+1) - #+begin_src R :var data=tab1 :results output :session *R* :exports both + #+begin_src R :var data=tab1 :results output :session *R* :exports both str(data) data$X data$X..mu. - #+end_src + #+end_src - #+RESULTS: - #+begin_example + #+RESULTS: + #+begin_example - 'data.frame': 11 obs. of 8 variables: - $ X..mu. : num 0 0.2 0.5 0.75 1 1.75 2.5 3.8 5.7 8.5 ... - $ X : num 0 0.167 0.333 0.429 0.5 ... - $ N_.det. : int 11 23 1442 3213 6743 54540 51691 103059 102599 101803 ... - $ E.DMC. : num -17.3 -17.3 -17.3 -17.3 -17.3 ... - $ Error : num 6.17e-05 6.74e-05 1.48e-04 1.76e-04 1.88e-04 ... - $ N_.det..1: int 23 23 1699 13362 25673 207475 858123 1621513 1629655 1643301 ... - $ E.DMC..1 : num -17.3 -17.3 -17.3 -17.3 -17.3 ... - $ Error.1 : num 6.75e-05 8.06e-05 1.59e-04 2.83e-04 2.16e-04 ... + 'data.frame': 11 obs. of 8 variables: + $ X..mu. : num 0 0.2 0.5 0.75 1 1.75 2.5 3.8 5.7 8.5 ... + $ X : num 0 0.167 0.333 0.429 0.5 ... + $ N_.det. : int 11 23 1442 3213 6743 54540 51691 103059 102599 101803 ... + $ E.DMC. : num -17.3 -17.3 -17.3 -17.3 -17.3 ... + $ Error : num 6.17e-05 6.74e-05 1.48e-04 1.76e-04 1.88e-04 ... + $ N_.det..1: int 23 23 1699 13362 25673 207475 858123 1621513 1629655 1643301 ... + $ E.DMC..1 : num -17.3 -17.3 -17.3 -17.3 -17.3 ... + $ Error.1 : num 6.75e-05 8.06e-05 1.59e-04 2.83e-04 2.16e-04 ... - [1] 0.0000000 0.1666667 0.3333333 0.4285714 0.5000000 0.6363636 0.7142857 - [8] 0.7916667 0.8507463 0.8947368 1.0000000 + [1] 0.0000000 0.1666667 0.3333333 0.4285714 0.5000000 0.6363636 0.7142857 + [8] 0.7916667 0.8507463 0.8947368 1.0000000 - [1] 0.00 0.20 0.50 0.75 1.00 1.75 2.50 3.80 5.70 8.50 Inf - #+end_example + [1] 0.00 0.20 0.50 0.75 1.00 1.75 2.50 3.80 5.70 8.50 Inf + #+end_example - #+begin_src R :var data=tab1 :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* + #+begin_src R :var data=tab1 :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* vdz = data["X"] vdz$"E" = data$"E.DMC." vdz$"E.lo" = data$"E.DMC." - data$"Error" @@ -5658,27 +5658,27 @@ p <- p + scale_y_continuous(name = TeX("Energy (a.u.)"), breaks=seq(-17.266,-17. p <- p + theme(text = element_text(size = 20, family="Times"), legend.position = c(.15, .15)) p - #+end_src + #+end_src - #+RESULTS: - [[file:/tmp/babel-eZHQur/figurevp7v8V.png]] + #+RESULTS: + [[file:/tmp/babel-eZHQur/figuregX6bef.png]] - #+begin_src R :results output :session *R* :exports both + #+begin_src R :results output :session *R* :exports both pdf("../Manuscript/h2o-dmc.pdf", family="Times", width=8, height=5) p dev.off() - #+end_src + #+end_src - #+RESULTS: - : - : `geom_smooth()` using method = 'loess' and formula 'y ~ x' - : - : png - : 2 + #+RESULTS: + : + : `geom_smooth()` using method = 'loess' and formula 'y ~ x' + : + : png + : 2 -*** Figure energy F2 - #+begin_src R :var data=tab1 :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* -data <- subset(raw_data, (Method == "DMC" & Basis == "cc-pVDZ" & Molecule == "F2" & Mu != "opt")) +** Figure energy F2 + #+begin_src R :var data=tab1 :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* +data <- subset(raw_data, (Method == "DMC" & Basis == "VDZ-BFD" & Molecule == "F2" & Mu != "opt")) vdz = data["Mu"] vdz$"Mu" <- as.numeric(levels(factor(data$"Mu"))) vdz$"X" = vdz$"Mu"/(vdz$"Mu"+1.) @@ -5705,20 +5705,20 @@ p <- p + scale_y_continuous(name = TeX("Energy (a.u.)"), breaks=seq(-48.45,-48.4 p <- p + theme(text = element_text(size = 20, family="Times")) p - #+end_src + #+end_src - #+RESULTS: - [[file:/tmp/babel-eZHQur/figurebpHOZx.png]] + #+RESULTS: + [[file:/tmp/babel-eZHQur/figurelfrK3p.png]] - #+begin_src R :results output :session *R* :exports both + #+begin_src R :results output :session *R* :exports both vdz pdf("../Manuscript/f2-dmc.pdf", family="Times", width=8, height=5) p dev.off() - #+end_src + #+end_src - #+RESULTS: - #+begin_example + #+RESULTS: + #+begin_example Mu X 889 expression(0, 0.25, 0.5, 1, 2, 5, paste("", "", infinity, "")) 0.0000000 956 0.2000000 @@ -5743,17 +5743,17 @@ dev.off() null device 1 - #+end_example + #+end_example -*** Overlap with Jastrow optimized wf -**** H2O - Parameters of the Jastrow: - a r_{12} / (1 + b r_{12}) - p r_{12}^2 / (1 + p r_{12}^2) - a = 1/2 b = 1/2(sqrt(pi)) = 0.886226925453 - p_H = 0.3467 p_O = 1.1485 (energy minimization) +** Overlap with Jastrow optimized wf +*** H2O + Parameters of the Jastrow: + a r_{12} / (1 + b r_{12}) + p r_{12}^2 / (1 + p r_{12}^2) + a = 1/2 b = 1/2(sqrt(pi)) = 0.886226925453 + p_H = 0.3467 p_O = 1.1485 (energy minimization) - #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* + #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* p <- ggplot(data = data.frame(x = 0), mapping = aes(x = x)) fun.0 <- function(x) ((1.1485 * x) / (1 + 1.1485* x))**2 fun.1 <- function(x) ((0.3467 * x) / (1 + 0.3467* x))**2 @@ -5762,12 +5762,12 @@ p <- p + stat_function(fun = fun.0) + xlim(0,5) p <- p + stat_function(fun = fun.1) + xlim(0,5) p <- p + stat_function(fun = fun.2) + xlim(0,5) p - #+end_src + #+end_src - #+RESULTS: - [[file:/tmp/babel-eZHQur/figureK4sYhw.png]] + #+RESULTS: + [[file:/tmp/babel-eZHQur/figureK4sYhw.png]] - #+begin_src R :results output :session *R* :exports both + #+begin_src R :results output :session *R* :exports both normalize <- function(x) {x / sqrt(sum(x^2))} FCI <- normalize(scan("fci.dat")) dH2O <- data.frame(FCI) @@ -5782,10 +5782,10 @@ dH2O$jast <- normalize(scan("jast.dat")) overlap <- function(x) {x <- abs(crossprod(x,dH2O$jast)[1]) } H2O <- apply(dH2O,2,overlap) H2O - #+end_src + #+end_src - #+RESULTS: - #+begin_example + #+RESULTS: + #+begin_example Read 200 items @@ -5809,28 +5809,28 @@ H2O 0.9908628 0.9875157 0.9885532 0.9918674 0.9943390 0.9926737 0.9906157 0.9899355 jast 1.0000000 - #+end_example + #+end_example -**** F2 - Parameters of the Jastrow: - a r_{12} / (1 + b r_{12}) - p r_{12}^2 / (1 + p r_{12}^2) - a = 1/2 b = 1/2(sqrt(pi)) = 0.886226925453 - p_F = 1.1900 (energy minimization) +*** F2 + Parameters of the Jastrow: + a r_{12} / (1 + b r_{12}) + p r_{12}^2 / (1 + p r_{12}^2) + a = 1/2 b = 1/2(sqrt(pi)) = 0.886226925453 + p_F = 1.1900 (energy minimization) - #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* +#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* p <- ggplot(data = data.frame(x = 0), mapping = aes(x = x)) fun.0 <- function(x) ((1.1900 * x) / (1 + 1.1900* x))**2 fun.2 <- function(x) (0.5 * x) / (1 + 0.8862 * x) p <- p + stat_function(fun = fun.0) + xlim(0,5) p <- p + stat_function(fun = fun.2) + xlim(0,5) p - #+end_src +#+end_src - #+RESULTS: - [[file:/tmp/babel-eZHQur/figuregm2hT1.png]] +#+RESULTS: +[[file:/tmp/babel-eZHQur/figuregm2hT1.png]] - #+begin_src R :results output :session *R* :exports both + #+begin_src R :results output :session *R* :exports both normalize <- function(x) {x / sqrt(sum(x^2))} FCI <- normalize(scan("F2_fci.dat")) dF2 = data.frame(FCI) @@ -5845,10 +5845,10 @@ dF2$jast <- normalize(scan("F2_jast.dat")) overlap <- function(x) {x <- abs(crossprod(x,dF2$jast)[1]) } F2 <- apply(dF2,2,overlap) F2 - #+end_src + #+end_src - #+RESULTS: - #+begin_example + #+RESULTS: + #+begin_example Read 200 items @@ -5872,28 +5872,28 @@ F2 0.9973656 0.9684951 0.9719259 0.9821996 0.9934597 0.9972475 0.9978171 0.9973656 jast 1.0000000 - #+end_example + #+end_example -**** F2 optimal - Parameters of the Jastrow: - a r_{12} / (1 + b r_{12}) - p r_{12}^2 / (1 + p r_{12}^2) - a = 1/2 b = 1.3557 - p_F = 0.8081 (energy minimization) +*** F2 optimal + Parameters of the Jastrow: + a r_{12} / (1 + b r_{12}) + p r_{12}^2 / (1 + p r_{12}^2) + a = 1/2 b = 1.3557 + p_F = 0.8081 (energy minimization) - #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* +#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* p <- ggplot(data = data.frame(x = 0), mapping = aes(x = x)) fun.0 <- function(x) ((0.8081 * x) / (1 + 0.8081* x))**2 fun.2 <- function(x) (0.5 * x) / (1 + 1.3557 * x) p <- p + stat_function(fun = fun.0) + xlim(0,5) p <- p + stat_function(fun = fun.2) + xlim(0,5) p - #+end_src +#+end_src - #+RESULTS: - [[file:/tmp/babel-sCda1y/figure1PMb0r.png]] +#+RESULTS: +[[file:/tmp/babel-sCda1y/figure1PMb0r.png]] - #+begin_src R :results output :session *R* :exports both + #+begin_src R :results output :session *R* :exports both normalize <- function(x) {x / sqrt(sum(x^2))} FCI <- normalize(scan("F2_fci.dat")) dF2 = data.frame(FCI) @@ -5908,10 +5908,10 @@ dF2$jast <- normalize(scan("F2_jastopt.dat")) overlap <- function(x) {x <- abs(crossprod(x,dF2$jast)[1]) } F2opt <- apply(dF2,2,overlap) F2opt - #+end_src + #+end_src - #+RESULTS: - #+begin_example + #+RESULTS: + #+begin_example Read 200 items @@ -5935,28 +5935,28 @@ F2opt 0.9985079 0.9684980 0.9722671 0.9834621 0.9953808 0.9987209 0.9989324 0.9985079 jast 1.0000000 - #+end_example + #+end_example -**** C2 - Parameters of the Jastrow: - a r_{12} / (1 + b r_{12}) - p r_{12}^2 / (1 + p r_{12}^2) - a = 1/2 b = 1.3820 - p_C = 0.4855 (energy minimization) +*** C2 + Parameters of the Jastrow: + a r_{12} / (1 + b r_{12}) + p r_{12}^2 / (1 + p r_{12}^2) + a = 1/2 b = 1.3820 + p_C = 0.4855 (energy minimization) - #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* +#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* p <- ggplot(data = data.frame(x = 0), mapping = aes(x = x)) fun.0 <- function(x) ((0.4855 * x) / (1 + 0.4855* x))**2 fun.2 <- function(x) (0.5 * x) / (1 + 1.3820 * x) p <- p + stat_function(fun = fun.0) + xlim(0,5) p <- p + stat_function(fun = fun.2) + xlim(0,5) p - #+end_src +#+end_src - #+RESULTS: - [[file:/tmp/babel-eZHQur/figurezFn91G.png]] +#+RESULTS: +[[file:/tmp/babel-eZHQur/figurezFn91G.png]] - #+begin_src R :results output :session *R* :exports both + #+begin_src R :results output :session *R* :exports both normalize <- function(x) {x / sqrt(sum(x^2))} FCI <- normalize(scan("c2_fci.dat")) dC2 = data.frame(FCI) @@ -5972,10 +5972,10 @@ dC2$jast <- normalize(scan("c2_jast.dat")) overlap <- function(x) {x <- abs(crossprod(x,dC2$jast)[1]) } C2 <- apply(dC2,2,overlap) C2 - #+end_src + #+end_src - #+RESULTS: - #+begin_example + #+RESULTS: + #+begin_example Read 200 items @@ -5999,11 +5999,11 @@ C2 0.9923154 0.8819829 0.9305360 0.9670129 0.9922785 0.9946632 0.9942313 0.9939448 jast 1.0000000 - #+end_example + #+end_example -**** Plot +*** Plot - #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* +#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* Mu <- c(0., 0.25, 0.5, 1., 2., 5., Inf) X <- Mu/(Mu+1.) X[7] <- 1. @@ -6042,33 +6042,33 @@ p <- p + scale_colour_manual(name = 'Molecule', guide='legend', p <- p + theme(text = element_text(size = 20, family="Times"), legend.position = c(.85, .15)) p - #+end_src +#+end_src - #+RESULTS: - [[file:/tmp/babel-eZHQur/figurevX2urq.png]] +#+RESULTS: +[[file:/tmp/babel-eZHQur/figurevX2urq.png]] - #+begin_src R :results output :session *R* :exports both + #+begin_src R :results output :session *R* :exports both pdf("../Manuscript/overlap.pdf", family="Times", width=8, height=5) p dev.off() - #+end_src + #+end_src - #+RESULTS: - : - : png - : 2 + #+RESULTS: + : + : png + : 2 -*** Optimal mu -**** Table - Find the optimal $\mu$ in cc-pVDZ for each molecule and atom, making - a spline interpolation of the total energy wrt $\mu$. +** Optimal mu +*** Table + Find the optimal $\mu$ in VDZ-BFD for each molecule and atom, making + a spline interpolation of the total energy wrt $\mu$. - #+begin_src R :results output :exports both :session *R* + #+begin_src R :results output :exports both :session *R* rows <- list() j <- 0 for (mol in levels(ref$"Molecule") ) { - data <- subset(raw_data, (Method == "DMC" & Basis == "cc-pVDZ" & Molecule == mol & Mu != "opt")) + data <- subset(raw_data, (Method == "DMC" & Basis == "VDZ-BFD" & Molecule == mol & Mu != "opt")) data$"Mu" <- as.numeric(levels(factor(data$"Mu"))) vdz <- data["Mu"] vdz$"X" <- data$"Mu"/(data$"Mu"+1.) @@ -6093,10 +6093,10 @@ for (mol in levels(ref$"Molecule") ) mu_opt = do.call(rbind, rows) mu_opt - #+end_src + #+end_src - #+RESULTS: - #+begin_example + #+RESULTS: + #+begin_example Molecule Mu TotalEnergy TotalEnergyErr 1 Be 0.9607843 -1.0079614 2.173233e-05 @@ -6166,13 +6166,13 @@ mu_opt 65 SiO 3.7619048 -19.9634153 1.961472e-03 66 SO Inf -26.2122290 4.822000e-03 67 SO2 3.0000000 -42.2998947 6.613181e-03 - #+end_example + #+end_example -**** Atoms - Average percentage of the difference E_{DMC}(KS) - E_{DMC}(FCI) for all - atoms. +*** Atoms + Average percentage of the difference E_{DMC}(KS) - E_{DMC}(FCI) for all + atoms. - #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* + #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* atoms = c("Be", "C", "Cl", "F", "N", "O", "P", "S", "Si") mid <- rep(0.,7) hi <- rep(0.,7) @@ -6180,7 +6180,7 @@ lo <- rep(0.,7) x <- rep(0.,7) for (atom in atoms) { - data <- subset(raw_data, (Method == "DMC" & Basis == "cc-pVDZ" & Molecule == atom)) + data <- subset(raw_data, (Method == "DMC" & Basis == "VDZ-BFD" & Molecule == atom)) vdz = data["Mu"] data$"Mu" <- as.numeric(levels(factor(data$"Mu"))) vdz$"X" = data$"Mu"/(data$"Mu"+1.) @@ -6226,14 +6226,14 @@ p <- p + scale_x_continuous(name=TeX("$\\mu$"), breaks=breaks, labels=labels) p <- p + scale_y_continuous(name = TeX("\\frac{E_{DMC} - E_{DMC}(FCI)}{E_{DMC}(KS) - E_{DMC}(FCI)}"), breaks=seq(0.,1.,0.2)) p <- p + theme(text = element_text(size = 20, family="Times"), legend.position = c(.15, .15)) p - #+end_src + #+end_src - #+RESULTS: - [[file:/tmp/babel-sCda1y/figureKJcMbI.png]] + #+RESULTS: + [[file:/tmp/babel-sCda1y/figureKJcMbI.png]] -**** Molecules +*** Molecules - #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* + #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* molecules <- c("BeH", "C2H2", "C2H4", "C2H6", "CH", "CH2_1A1", "CH2_3B1", "CH3", "CH3Cl", "CH4", "CN", "CO", "CO2", "CS", "Cl2", "ClF", "ClO", "F2", "H2CO", "H2O", "H2O2", "H2S", "H3COH", "H3CSH", "HCN", "HCO", "HCl", "HF", "HOCl", "Li2", "LiF", "LiH", "N2", "N2H4", "NH", "NH2", "NH3", "NO", "Na2", "NaCl", "O2", "OH", "P2", "PH2", "PH3", "S2", "SO", "SO2", "Si2", "Si2H6", "SiH2_1A1", "SiH2_3B1", "SiH3", "SiH4", "SiO") molecules <- c("H2O") molecules <- c("CH2_1A1") @@ -6249,7 +6249,7 @@ x <- rep(0.,101) #x <- rep(0.,7) for (molecule in molecules) { - data <- subset(raw_data, (Method == "DMC" & Basis == "cc-pVDZ" & Molecule == molecule & Mu != "opt")) + data <- subset(raw_data, (Method == "DMC" & Basis == "VDZ-BFD" & Molecule == molecule & Mu != "opt")) vdz = data["Mu"] vdz$"Mu" <- as.numeric(levels(factor(data$"Mu"))) vdz$"X" = vdz$"Mu"/(vdz$"Mu"+1.) @@ -6295,14 +6295,14 @@ p <- p + scale_x_continuous(name=TeX("$\\mu$"), breaks=breaks, labels=labels) p <- p + scale_y_continuous(name = TeX("\\frac{E_{DMC} - E_{DMC}(FCI)}{E_{DMC}(KS) - E_{DMC}(FCI)}")) p <- p + theme(text = element_text(size = 20, family="Times"), legend.position = c(.15, .15)) p - #+end_src + #+end_src - #+RESULTS: - [[file:/tmp/babel-RBQjE9/figureD9kKIs.png]] + #+RESULTS: + [[file:/tmp/babel-RBQjE9/figureD9kKIs.png]] -*** Fraction of determinants +** Fraction of determinants - #+begin_src R :results output :exports both :session *R* + #+begin_src R :results output :exports both :session *R* methods <- levels(raw_data$Method) molecules <- levels(raw_data$Molecule) basis_sets <- levels(raw_data$Basis) @@ -6322,29 +6322,29 @@ for (method in methods) { } } - #+end_src + #+end_src - #+RESULTS: + #+RESULTS: -*** Figure MAD R DZ - #+begin_src R :results output :session *R* :exports both +** Figure MAD R DZ + #+begin_src R :results output :session *R* :exports both data <- data.frame(ref["Molecule"]) -data <- subset(raw_data, (Method == "DMC" & Basis == "cc-pVDZ" & AtomizationEnergy != 0.)) +data <- subset(raw_data, (Method == "DMC" & Basis == "VDZ-BFD" & AtomizationEnergy != 0.)) aggregate(ae.diff~Mu, na.omit(data), mad) - #+end_src + #+end_src - #+RESULTS: - : - : Mu ae.diff - : 1 0.00 4.762860 - : 2 0.25 4.163595 - : 3 0.50 3.879716 - : 4 1.00 5.598989 - : 5 2.00 6.179061 - : 6 5.00 6.401955 - : 7 inf 7.631149 + #+RESULTS: + : + : Mu ae.diff + : 1 0.00 4.762860 + : 2 0.25 4.163595 + : 3 0.50 3.879716 + : 4 1.00 5.598989 + : 5 2.00 6.179061 + : 6 5.00 6.401955 + : 7 inf 7.631149 - #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* + #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* fill <- "#4271AE" line <- "#1F3552" d = data[c("Mu","ae.diff","Molecule")] @@ -6361,39 +6361,39 @@ p <- p + geom_jitter(width=0.1,size=1.,aes(color=Molecule), show.legend=FALSE) p <- p + theme(text = element_text(size = 20, family="Times")) p - #+end_src + #+end_src - #+RESULTS: - [[file:/tmp/babel-eZHQur/figure959mC9.png]] + #+RESULTS: + [[file:/tmp/babel-eZHQur/figure959mC9.png]] - #+begin_src R :results output :session *R* :exports both + #+begin_src R :results output :session *R* :exports both pdf("../Manuscript/g2-dmc-dz.pdf", family="Times", width=8, height=5) p dev.off() - #+end_src + #+end_src - #+RESULTS: - : - : null device - : 1 + #+RESULTS: + : + : null device + : 1 -*** Figure MAD R TZ +** Figure MAD R TZ - #+begin_src R :results output :session *R* :exports both + #+begin_src R :results output :session *R* :exports both data <- data.frame(ref["Molecule"]) -data <- subset(raw_data, (Method == "DMC" & Basis == "cc-pVTZ" & AtomizationEnergy != 0.)) +data <- subset(raw_data, (Method == "DMC" & Basis == "VTZ-BFD" & AtomizationEnergy != 0.)) aggregate(ae.diff~Mu, na.omit(data), mad) - #+end_src + #+end_src - #+RESULTS: - : - : Mu ae.diff - : 1 0.00 3.518005 - : 2 0.25 3.390018 - : 3 0.50 2.459888 - : 4 1.00 4.383593 + #+RESULTS: + : + : Mu ae.diff + : 1 0.00 3.518005 + : 2 0.25 3.390018 + : 3 0.50 2.459888 + : 4 1.00 4.383593 - #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* + #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* fill <- "#4271AE" line <- "#1F3552" d = data[c("Mu","ae.diff","Molecule")] @@ -6409,38 +6409,38 @@ p <- p + geom_jitter(width=0.1,size=1.,aes(color=Molecule), show.legend=FALSE) p <- p + theme(text = element_text(size = 20, family="Times")) p - #+end_src + #+end_src - #+RESULTS: - [[file:/tmp/babel-cHKMq8/figurebHUlqc.png]] + #+RESULTS: + [[file:/tmp/babel-cHKMq8/figurebHUlqc.png]] - #+begin_src R :results output :session *R* :exports both + #+begin_src R :results output :session *R* :exports both pdf("../Manuscript/g2-dmc-tz.pdf", family="Times", width=8, height=5) p dev.off() - #+end_src + #+end_src - #+RESULTS: - : - : null device - : 1 + #+RESULTS: + : + : null device + : 1 -*** Figure MAD R QZ +** Figure MAD R QZ - #+begin_src R :results output :session *R* :exports both + #+begin_src R :results output :session *R* :exports both data <- data.frame(ref["Molecule"]) -data <- subset(raw_data, (Method == "DMC" & Basis == "cc-pVQZ" & AtomizationEnergy != 0.)) +data <- subset(raw_data, (Method == "DMC" & Basis == "VQZ-BFD" & AtomizationEnergy != 0.)) aggregate(ae.diff~Mu, na.omit(data), mad) - #+end_src + #+end_src - #+RESULTS: - : - : Mu ae.diff - : 1 0.00 3.161299 - : 2 0.25 2.899334 - : 3 0.50 2.064813 + #+RESULTS: + : + : Mu ae.diff + : 1 0.00 3.161299 + : 2 0.25 2.899334 + : 3 0.50 2.064813 - #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* + #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R* fill <- "#4271AE" line <- "#1F3552" d = data[c("Mu","ae.diff","Molecule")] @@ -6456,40 +6456,40 @@ p <- p + geom_jitter(width=0.05,size=2.,aes(color=Molecule), show.legend=FALSE) p <- p + theme(text = element_text(size = 20, family="Times")) p - #+end_src + #+end_src - #+RESULTS: - [[file:/tmp/babel-cHKMq8/figureZUK13c.png]] - #+begin_src R :results output :session *R* :exports both + #+RESULTS: + [[file:/tmp/babel-cHKMq8/figureZUK13c.png]] + #+begin_src R :results output :session *R* :exports both pdf("../Manuscript/g2-dmc-qz.pdf", family="Times", width=8, height=5) p dev.off() - #+end_src + #+end_src - #+RESULTS: - : - : null device - : 1 + #+RESULTS: + : + : null device + : 1 -*** Figure MAD DZ TZ QZ - #+begin_src R :results output :session *R* :exports both +** Figure MAD DZ TZ QZ + #+begin_src R :results output :session *R* :exports both data <- data.frame(ref["Molecule"]) -data <- subset(raw_data, (Method == "DMC" & Basis == "cc-pVDZ" & AtomizationEnergy != 0.)) +data <- subset(raw_data, (Method == "DMC" & Basis == "VDZ-BFD" & AtomizationEnergy != 0.)) aggregate(ae.diff~Mu, na.omit(data), mad) - #+end_src + #+end_src - #+RESULTS: - : - : Mu ae.diff - : 1 0.00 4.606710 - : 2 0.25 4.038558 - : 3 0.50 3.743644 - : 4 1.00 5.417523 - : 5 2.00 5.977186 - : 6 5.00 6.176869 - : 7 inf 7.380395 + #+RESULTS: + : + : Mu ae.diff + : 1 0.00 4.606710 + : 2 0.25 4.038558 + : 3 0.50 3.743644 + : 4 1.00 5.417523 + : 5 2.00 5.977186 + : 6 5.00 6.176869 + : 7 inf 7.380395 - #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 375 :session *R* + #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 375 :session *R* data <- subset(raw_data, (Method == "DMC" & AtomizationEnergy != 0.)) fill <- "#4271AE" line <- "#1F3552" @@ -6500,7 +6500,7 @@ labels <- as.character(c("0.00", "0.25", "0.50", "1.00", "2.00", "5.00", "$\\inf labels[7] <- TeX(labels[7]) labels[8] <- "Optimal" p <- ggplot(d, aes(x=Basis, y=ae.diff, color=Mu)) -p <- p + scale_x_discrete(name="Basis set", limits=c("cc-pVDZ", "cc-pVTZ", "cc-pVQZ"), +p <- p + scale_x_discrete(name="Basis set", limits=c("VDZ-BFD", "VTZ-BFD", "VQZ-BFD"), labels=c("DZ", "TZ", "QZ") ) p <- p + scale_y_continuous(name = TeX("Error (kcal/mol)")) @@ -6512,24 +6512,24 @@ p <- p + geom_point(position = position_dodge(.75), alpha=.2, size=3, stroke=0) p <- p + theme(text = element_text(size = 20, family="Times")) p - #+end_src + #+end_src - #+RESULTS: - [[file:/tmp/babel-sCda1y/figureZosjLX.png]] + #+RESULTS: + [[file:/tmp/babel-sCda1y/figureZosjLX.png]] - #+begin_src R :results output :session *R* :exports both + #+begin_src R :results output :session *R* :exports both pdf("../Manuscript/g2-dmc.pdf", family="Times", width=8, height=5) p dev.off() - #+end_src + #+end_src - #+RESULTS: - : - : png - : 2 + #+RESULTS: + : + : png + : 2 -*** Figure Ndet DZ TZ QZ - #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 375 :session *R* +** Figure Ndet DZ TZ QZ + #+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 375 :session *R* data <- subset(raw_data, (Method == "DMC" & AtomizationEnergy != 0. & Mu != "opt")) fill <- "#4271AE" line <- "#1F3552" @@ -6540,7 +6540,7 @@ labels <- as.character(c("0.00", "0.25", "0.50", "1.00", "2.00", "5.00", "$\\inf labels[7] <- TeX(labels[7]) labels[8] <- "Optimal" p <- ggplot(d, aes(x=Basis, y=Ndet, color=Mu)) -p <- p + scale_x_discrete(name="Basis set", limits=c("cc-pVDZ", "cc-pVTZ", "cc-pVQZ"), +p <- p + scale_x_discrete(name="Basis set", limits=c("VDZ-BFD", "VTZ-BFD", "VQZ-BFD"), labels=c("DZ", "TZ", "QZ") ) p <- p + scale_y_continuous(name = TeX("Number of determinants"), trans = "log10", @@ -6555,3358 +6555,23 @@ p <- p + geom_point(position = position_dodge(.75), alpha=.2, size=3, stroke=0) p <- p + theme(text = element_text(size = 20, family="Times")) p - #+end_src + #+end_src - #+RESULTS: - [[file:/tmp/babel-eZHQur/figure2pn3RY.png]] + #+RESULTS: + [[file:/tmp/babel-eZHQur/figureR4vsB9.png]] - #+begin_src R :results output :session *R* :exports both + #+begin_src R :results output :session *R* :exports both pdf("../Manuscript/g2-ndet.pdf", family="Times", width=8, height=5) p dev.off() - #+end_src + #+end_src - #+RESULTS: - : - : Warning messages: - : 1: Removed 2 rows containing non-finite values (stat_boxplot). - : 2: Removed 2 rows containing missing values (geom_point). - : - : null device - : 1 + #+RESULTS: + : + : Warning messages: + : 1: Removed 2 rows containing non-finite values (stat_boxplot). + : 2: Removed 2 rows containing missing values (geom_point). + : + : null device + : 1 -** Gnuplot -*** Figure H2O gnuplot - #+BEGIN_SRC gnuplot :var data=tab1 :output file :file ../Manuscript/h2o-dmc.pdf -set termoption font "Times" -set termoption fontscale 0.6 -reset -set grid -set xrange [.0:1.00] -set key top right - -set xlabel "{/Symbol m}" -set ylabel "E_{DMC}" -set format y "%.3f" - -set ytics 0.001 -set xtics ("DFT" 0, "0.2" 0.2/1.2, "0.5" 0.5/1.5, "0.75" 0.75/1.75, "1.0" 0.5, \ - "1.75" 1.75/2.75, "2.5" 2.5/3.5, "3.8" 3.8/4.8, "5.7" 5.7/6.7, "8.5" 8.5/9.5, "FCI" 1) - -set style fill transparent solid 0.25 # partial transparency -set style fill noborder # no separate top/bottom lines - -plot data u 2:($4+$5):($4-$5) w filledcurves notitle lc "blue", \ - data u 2:4 w l lc "blue" title "VDZ-BFD",\ - data u 2:($7+$8):($7-$8) w filledcurves notitle lc "red", \ - data u 2:7 w l lc "red" title "VTZ-BFD" - - #+END_SRC - - #+RESULTS: - [[file:../Manuscript/h2o-dmc.pdf]] - -*** Figure H2O polar - #+NAME:tab1 - | $\mu$ | | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | - |------+------------+--------+----------------+--------------+---------+----------------+--------------| - | 0.00 | 0. | 11 | -17.2535927658 | 0.0000616883 | 23 | -17.2567442368 | 0.0000674814 | - | 0.20 | 0.16666667 | 23 | -17.2537299553 | 0.0000673868 | 23 | -17.2567293499 | 0.0000806448 | - | 0.50 | 0.33333333 | 1442 | -17.2539120512 | 0.0001475010 | 1699 | -17.2577489156 | 0.0001590032 | - | 0.75 | 0.42857143 | 3213 | -17.2551351593 | 0.0001757492 | 13362 | -17.2583975528 | 0.0002828675 | - | 1.00 | 0.5 | 6743 | -17.2566320269 | 0.0001881680 | 25673 | -17.2609826285 | 0.0002158278 | - | 1.75 | 0.63636364 | 54540 | -17.2595366309 | 0.0003193539 | 207475 | -17.2635480054 | 0.0001864936 | - | 2.50 | 0.71428571 | 51691 | -17.2593693798 | 0.0002564347 | 858123 | -17.2643468817 | 0.0003484087 | - | 3.80 | 0.79166667 | 103059 | -17.2586706893 | 0.0002222800 | 1621513 | -17.2636697373 | 0.0002950991 | - | 5.70 | 0.85074627 | 102599 | -17.2577349871 | 0.0002927319 | 1629655 | -17.2631675892 | 0.0003358884 | - | 8.50 | 0.89473684 | 101803 | -17.2572986405 | 0.0002283964 | 1643301 | -17.2632963114 | 0.0003799317 | - | inf | 1 | 200521 | -17.2567650693 | 0.0005779960 | 1631982 | -17.2638832283 | 0.0002702253 | - #+TBLFM: $2=$1/($1+1) - - #+BEGIN_SRC gnuplot :var data=tab1 :output file :file ../Manuscript/h2o-dmc.png -set termoption font "Times" -set termoption fontscale 0.6 -reset -set grid -set polar -#set xrange [.0:1.00] -set key top right - -#set xlabel "{/Symbol m}" -#set ylabel "E_{DMC}" -#set format y "%.3f" - -#set ytics 0.001 -#set xtics ("DFT" 0, "0.2" 0.2/1.2, "0.5" 0.5/1.5, "0.75" 0.75/1.75, "1.0" 0.5, \ - "1.75" 1.75/2.75, "2.5" 2.5/3.5, "3.8" 3.8/4.8, "5.7" 5.7/6.7, "8.5" 8.5/9.5, "FCI" 1) - -set xrange [0:.012] -set yrange [0:.010] -set style fill transparent solid 0.25 # partial transparency -set style fill noborder # no separate top/bottom lines -a=-17.265 -plot data u ($2*pi/2.):(($4+$5-a)):(($4-$5-a)) w filledcurves notitle lc "blue", \ - data u ($2*pi/2.):($4-a) w l lc "blue" title "VDZ-BFD",\ - data u ($2*pi/2.):($7+$8-a):(($7-$8-a)) w filledcurves notitle lc "red", \ - data u ($2*pi/2.):($7-a) w l lc "red" title "VTZ-BFD" - - #+END_SRC - - #+RESULTS: - [[file:../Manuscript/h2o-dmc.png]] - -*** Figure MAD DZ - - #+begin_src python :results output :var dz_ccsdt=dz-ccsdt :var dz_pbe=dz-pbe :var dz_pbe0=dz-pbe0 :var dz_blyp=dz-blyp :var dz_b3lyp=dz-b3lyp :var dz_cipsi_000=dz-cipsi-0.00 :var dz_cipsi_025=dz-cipsi-0.25 :var dz_cipsi_050=dz-cipsi-0.50 :var dz_dmc_000=dz-dmc-0.00 :var dz_dmc_025=dz-dmc-0.25 :var dz_dmc_050=dz-dmc-0.50 :var dz_cipsi_100=dz-cipsi-1.00 :var dz_cipsi_inf=dz-cipsi-inf :var dz_dmc_100=dz-dmc-1.00 :var dz_dmc_inf=dz-dmc-inf :var tz_ccsdt=tz-ccsdt :var tz_pbe=tz-pbe :var tz_pbe0=tz-pbe0 :var tz_blyp=tz-blyp :var tz_b3lyp=tz-b3lyp :var tz_cipsi_000=tz-cipsi-0.00 :var tz_cipsi_025=tz-cipsi-0.25 :var tz_cipsi_050=tz-cipsi-0.50 :var tz_dmc_000=tz-dmc-0.00 :var tz_dmc_025=tz-dmc-0.25 :var tz_dmc_050=tz-dmc-0.50 :var tz_cipsi_100=tz-cipsi-1.00 :var tz_dmc_100=tz-dmc-1.00 :var qz_ccsdt=qz-ccsdt :var qz_pbe=qz-pbe :var qz_pbe0=qz-pbe0 :var qz_blyp=qz-blyp :var qz_b3lyp=qz-b3lyp :var qz_cipsi_000=qz-cipsi-0.00 :var qz_cipsi_025=qz-cipsi-0.25 :var qz_cipsi_050=qz-cipsi-0.50 :var qz_dmc_000=qz-dmc-0.00 :var qz_dmc_025=qz-dmc-0.25 :var qz_dmc_050=qz-dmc-0.50 :var cbs_shci=cbs-shci -tables = [ dz_dmc_000 , dz_dmc_025, dz_dmc_050, dz_dmc_100, dz_dmc_inf, cbs_shci ] -import numpy as np - -n=1000 - -# Find xmin, xmax -xmin = 0. -xmax = 0. -for tmp in tables: - data = [ x[6] for x in tmp if x[7] ] - data = np.array(data) - xmin = min(xmin, np.min(data)-2.0) - xmax = max(xmax, np.max(data)+2.0) - -x = np.linspace(xmin, xmax, n) - -# Compute curves -def f(x0,sigma): - return 1./(sigma * np.sqrt(2.*np.pi)) * np.exp( -(x - x0)**2/(2.*sigma*sigma)) - -outputs = [x] -for tmp in tables: - data = [ [ x[6], 2.*x[7] ] for x in tmp if x[7] ] - data = np.array(data) - - y = f(1., 1.) - f(1.,1.) - for a,b in data: - y += f(a,b) - outputs.append(y) - -print("#+NAME: dmc-dz-curves") -for line in np.transpose(np.array(outputs)): - to_print = [ "%15.8e"%(X) for X in list(line) ] - print("| %s |"%("|".join(to_print))) - #+end_src - - #+RESULTS: - - #+NAME: dmc-dz-curves - | -3.56214050e+01 | 5.56092476e-02 | 2.74521425e-15 | 1.95328450e-14 | 5.56521016e-33 | 3.87405455e-02 | - | -3.55761287e+01 | 6.07100053e-02 | 3.41841915e-15 | 2.28758856e-14 | 1.04032002e-32 | 3.97835011e-02 | - | -3.55308525e+01 | 6.61455804e-02 | 4.25351493e-15 | 2.67798597e-14 | 1.93950519e-32 | 4.08434970e-02 | - | -3.54855762e+01 | 7.19231502e-02 | 5.28864225e-15 | 3.13369448e-14 | 3.60623095e-32 | 4.19204072e-02 | - | -3.54402999e+01 | 7.80483776e-02 | 6.57073571e-15 | 3.66541353e-14 | 6.68736025e-32 | 4.30140883e-02 | - | -3.53950236e+01 | 8.45252312e-02 | 8.15750573e-15 | 4.28555700e-14 | 1.23678581e-31 | 4.41243797e-02 | - | -3.53497474e+01 | 9.13558082e-02 | 1.01198565e-14 | 5.00852152e-14 | 2.28124985e-31 | 4.52511027e-02 | - | -3.53044711e+01 | 9.85401615e-02 | 1.25448336e-14 | 5.85099578e-14 | 4.19652487e-31 | 4.63940608e-02 | - | -3.52591948e+01 | 1.06076134e-01 | 1.55392135e-14 | 6.83231683e-14 | 7.69919530e-31 | 4.75530393e-02 | - | -3.52139186e+01 | 1.13959204e-01 | 1.92338728e-14 | 7.97488044e-14 | 1.40876793e-30 | 4.87278049e-02 | - | -3.51686423e+01 | 1.22182341e-01 | 2.37891009e-14 | 9.30461347e-14 | 2.57082291e-30 | 4.99181056e-02 | - | -3.51233660e+01 | 1.30735876e-01 | 2.94010538e-14 | 1.08515172e-13 | 4.67889665e-30 | 5.11236709e-02 | - | -3.50780898e+01 | 1.39607398e-01 | 3.63095900e-14 | 1.26502923e-13 | 8.49284754e-30 | 5.23442108e-02 | - | -3.50328135e+01 | 1.48781658e-01 | 4.48077744e-14 | 1.47410572e-13 | 1.53745279e-29 | 5.35794166e-02 | - | -3.49875372e+01 | 1.58240506e-01 | 5.52533966e-14 | 1.71701731e-13 | 2.77580424e-29 | 5.48289602e-02 | - | -3.49422609e+01 | 1.67962852e-01 | 6.80829191e-14 | 1.99911919e-13 | 4.99820961e-29 | 5.60924942e-02 | - | -3.48969847e+01 | 1.77924653e-01 | 8.38283535e-14 | 2.32659437e-13 | 8.97591394e-29 | 5.73696517e-02 | - | -3.48517084e+01 | 1.88098929e-01 | 1.03137662e-13 | 2.70657851e-13 | 1.60761289e-28 | 5.86600468e-02 | - | -3.48064321e+01 | 1.98455814e-01 | 1.26799404e-13 | 3.14730301e-13 | 2.87159286e-28 | 5.99632737e-02 | - | -3.47611559e+01 | 2.08962637e-01 | 1.55772474e-13 | 3.65825906e-13 | 5.11567370e-28 | 6.12789077e-02 | - | -3.47158796e+01 | 2.19584036e-01 | 1.91221978e-13 | 4.25038557e-13 | 9.08911063e-28 | 6.26065044e-02 | - | -3.46706033e+01 | 2.30282108e-01 | 2.34562441e-13 | 4.93628438e-13 | 1.61056601e-27 | 6.39456004e-02 | - | -3.46253271e+01 | 2.41016589e-01 | 2.87509845e-13 | 5.73046661e-13 | 2.84625793e-27 | 6.52957132e-02 | - | -3.45800508e+01 | 2.51745077e-01 | 3.52144206e-13 | 6.64963446e-13 | 5.01658947e-27 | 6.66563411e-02 | - | -3.45347745e+01 | 2.62423271e-01 | 4.30984801e-13 | 7.71300353e-13 | 8.81823070e-27 | 6.80269640e-02 | - | -3.44894982e+01 | 2.73005259e-01 | 5.27080491e-13 | 8.94267113e-13 | 1.54594107e-26 | 6.94070428e-02 | - | -3.44442220e+01 | 2.83443818e-01 | 6.44118108e-13 | 1.03640371e-12 | 2.70298103e-26 | 7.07960204e-02 | - | -3.43989457e+01 | 2.93690755e-01 | 7.86552391e-13 | 1.20062846e-12 | 4.71337123e-26 | 7.21933214e-02 | - | -3.43536694e+01 | 3.03697258e-01 | 9.59761628e-13 | 1.39029281e-12 | 8.19707446e-26 | 7.35983528e-02 | - | -3.43083932e+01 | 3.13414276e-01 | 1.17023394e-12 | 1.60924398e-12 | 1.42175478e-25 | 7.50105041e-02 | - | -3.42631169e+01 | 3.22792911e-01 | 1.42579004e-12 | 1.86189627e-12 | 2.45939961e-25 | 7.64291478e-02 | - | -3.42178406e+01 | 3.31784818e-01 | 1.73584939e-12 | 2.15331239e-12 | 4.24299078e-25 | 7.78536398e-02 | - | -3.41725644e+01 | 3.40342622e-01 | 2.11174799e-12 | 2.48929617e-12 | 7.30051774e-25 | 7.92833199e-02 | - | -3.41272881e+01 | 3.48420324e-01 | 2.56711731e-12 | 2.87649798e-12 | 1.25277713e-24 | 8.07175119e-02 | - | -3.40820118e+01 | 3.55973714e-01 | 3.11833609e-12 | 3.32253487e-12 | 2.14403840e-24 | 8.21555248e-02 | - | -3.40367355e+01 | 3.62960770e-01 | 3.78506819e-12 | 3.83612714e-12 | 3.65956855e-24 | 8.35966528e-02 | - | -3.39914593e+01 | 3.69342049e-01 | 4.59090255e-12 | 4.42725370e-12 | 6.22968084e-24 | 8.50401760e-02 | - | -3.39461830e+01 | 3.75081057e-01 | 5.56411401e-12 | 5.10732857e-12 | 1.05764591e-23 | 8.64853612e-02 | - | -3.39009067e+01 | 3.80144591e-01 | 6.73856693e-12 | 5.88940144e-12 | 1.79082593e-23 | 8.79314624e-02 | - | -3.38556305e+01 | 3.84503068e-01 | 8.15478757e-12 | 6.78838540e-12 | 3.02416192e-23 | 8.93777215e-02 | - | -3.38103542e+01 | 3.88130805e-01 | 9.86123568e-12 | 7.82131530e-12 | 5.09325349e-23 | 9.08233691e-02 | - | -3.37650779e+01 | 3.91006273e-01 | 1.19158109e-11 | 9.00764100e-12 | 8.55508103e-23 | 9.22676253e-02 | - | -3.37198016e+01 | 3.93112312e-01 | 1.43876363e-11 | 1.03695597e-11 | 1.43314967e-22 | 9.37097004e-02 | - | -3.36745254e+01 | 3.94436300e-01 | 1.73591668e-11 | 1.19323926e-11 | 2.39440468e-22 | 9.51487956e-02 | - | -3.36292491e+01 | 3.94970278e-01 | 2.09286821e-11 | 1.37250117e-11 | 3.98971748e-22 | 9.65841043e-02 | - | -3.35839728e+01 | 3.94711031e-01 | 2.52132289e-11 | 1.57803229e-11 | 6.63017998e-22 | 9.80148127e-02 | - | -3.35386966e+01 | 3.93660120e-01 | 3.03520922e-11 | 1.81358126e-11 | 1.09887192e-21 | 9.94401005e-02 | - | -3.34934203e+01 | 3.91823867e-01 | 3.65108865e-11 | 2.08341662e-11 | 1.81638297e-21 | 1.00859142e-01 | - | -3.34481440e+01 | 3.89213290e-01 | 4.38863743e-11 | 2.39239673e-11 | 2.99437612e-21 | 1.02271109e-01 | - | -3.34028678e+01 | 3.85843995e-01 | 5.27121352e-11 | 2.74604878e-11 | 4.92315903e-21 | 1.03675167e-01 | - | -3.33575915e+01 | 3.81736018e-01 | 6.32652303e-11 | 3.15065803e-11 | 8.07272138e-21 | 1.05070482e-01 | - | -3.33123152e+01 | 3.76913629e-01 | 7.58740311e-11 | 3.61336853e-11 | 1.32018455e-20 | 1.06456218e-01 | - | -3.32670389e+01 | 3.71405091e-01 | 9.09274064e-11 | 4.14229687e-11 | 2.15321757e-20 | 1.07831538e-01 | - | -3.32217627e+01 | 3.65242387e-01 | 1.08885495e-10 | 4.74666034e-11 | 3.50251311e-20 | 1.09195609e-01 | - | -3.31764864e+01 | 3.58460909e-01 | 1.30292325e-10 | 5.43692149e-11 | 5.68211746e-20 | 1.10547597e-01 | - | -3.31312101e+01 | 3.51099119e-01 | 1.55790589e-10 | 6.22495103e-11 | 9.19346506e-20 | 1.11886675e-01 | - | -3.30859339e+01 | 3.43198189e-01 | 1.86138917e-10 | 7.12421124e-11 | 1.48349756e-19 | 1.13212018e-01 | - | -3.30406576e+01 | 3.34801614e-01 | 2.22232068e-10 | 8.14996247e-11 | 2.38744310e-19 | 1.14522808e-01 | - | -3.29953813e+01 | 3.25954821e-01 | 2.65124494e-10 | 9.31949546e-11 | 3.83193212e-19 | 1.15818236e-01 | - | -3.29501051e+01 | 3.16704754e-01 | 3.16057832e-10 | 1.06523926e-10 | 6.13396325e-19 | 1.17097500e-01 | - | -3.29048288e+01 | 3.07099470e-01 | 3.76492944e-10 | 1.21708217e-10 | 9.79271502e-19 | 1.18359808e-01 | - | -3.28595525e+01 | 2.97187719e-01 | 4.48147219e-10 | 1.38998658e-10 | 1.55920654e-18 | 1.19604381e-01 | - | -3.28142762e+01 | 2.87018546e-01 | 5.33037974e-10 | 1.58678939e-10 | 2.47595510e-18 | 1.20830450e-01 | - | -3.27690000e+01 | 2.76640888e-01 | 6.33532902e-10 | 1.81069765e-10 | 3.92121329e-18 | 1.22037264e-01 | - | -3.27237237e+01 | 2.66103196e-01 | 7.52408648e-10 | 2.06533526e-10 | 6.19350870e-18 | 1.23224084e-01 | - | -3.26784474e+01 | 2.55453065e-01 | 8.92918791e-10 | 2.35479526e-10 | 9.75644549e-18 | 1.24390191e-01 | - | -3.26331712e+01 | 2.44736901e-01 | 1.05887264e-09 | 2.68369847e-10 | 1.53279854e-17 | 1.25534881e-01 | - | -3.25878949e+01 | 2.33999593e-01 | 1.25472650e-09 | 3.05725916e-10 | 2.40169094e-17 | 1.26657473e-01 | - | -3.25426186e+01 | 2.23284234e-01 | 1.48568930e-09 | 3.48135862e-10 | 3.75307933e-17 | 1.27757306e-01 | - | -3.24973424e+01 | 2.12631853e-01 | 1.75784468e-09 | 3.96262745e-10 | 5.84920650e-17 | 1.28833742e-01 | - | -3.24520661e+01 | 2.02081193e-01 | 2.07829208e-09 | 4.50853759e-10 | 9.09169272e-17 | 1.29886167e-01 | - | -3.24067898e+01 | 1.91668516e-01 | 2.45530951e-09 | 5.12750530e-10 | 1.40938982e-16 | 1.30913992e-01 | - | -3.23615135e+01 | 1.81427440e-01 | 2.89854127e-09 | 5.82900614e-10 | 2.17899430e-16 | 1.31916658e-01 | - 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| 2.54649084e+00 | 2.07359751e+00 | 1.67198360e+00 | 9.59611828e-01 | 3.69186144e-02 | 6.11967354e-02 | - | 2.59176711e+00 | 2.16654785e+00 | 1.72181503e+00 | 9.50430108e-01 | 3.77126543e-02 | 5.95892451e-02 | - | 2.63704338e+00 | 2.25152380e+00 | 1.79068821e+00 | 9.37730387e-01 | 3.85170223e-02 | 5.81104624e-02 | - | 2.68231965e+00 | 2.32665156e+00 | 1.87511469e+00 | 9.21931227e-01 | 3.93318857e-02 | 5.67577906e-02 | - | 2.72759592e+00 | 2.39029957e+00 | 1.97076293e+00 | 9.03529869e-01 | 4.01575069e-02 | 5.55286484e-02 | - | 2.77287219e+00 | 2.44115533e+00 | 2.07236468e+00 | 8.83079680e-01 | 4.09942775e-02 | 5.44204723e-02 | - | 2.81814846e+00 | 2.47828767e+00 | 2.17380263e+00 | 8.61166105e-01 | 4.18427644e-02 | 5.34307206e-02 | - | 2.86342473e+00 | 2.50118917e+00 | 2.26840985e+00 | 8.38382308e-01 | 4.27037678e-02 | 5.25568755e-02 | - | 2.90870100e+00 | 2.50979508e+00 | 2.34946210e+00 | 8.15305643e-01 | 4.35783966e-02 | 5.17964455e-02 | - | 2.95397727e+00 | 2.50447702e+00 | 2.41079812e+00 | 7.92476017e-01 | 4.44681623e-02 | 5.11469680e-02 | - | 2.99925354e+00 | 2.48601181e+00 | 2.44747071e+00 | 7.70377057e-01 | 4.53750983e-02 | 5.06060109e-02 | - | 3.04452981e+00 | 2.45552774e+00 | 2.45631804e+00 | 7.49420791e-01 | 4.63019065e-02 | 5.01711738e-02 | - | 3.08980608e+00 | 2.41443284e+00 | 2.43635366e+00 | 7.29936323e-01 | 4.72521376e-02 | 4.98400896e-02 | - | 3.13508235e+00 | 2.36433088e+00 | 2.38890337e+00 | 7.12162763e-01 | 4.82304105e-02 | 4.96104251e-02 | - | 3.18035862e+00 | 2.30693182e+00 | 2.31746078e+00 | 6.96246407e-01 | 4.92426752e-02 | 4.94798816e-02 | - | 3.22563489e+00 | 2.24396360e+00 | 2.22728308e+00 | 6.82241987e-01 | 5.02965244e-02 | 4.94461954e-02 | - | 3.27091116e+00 | 2.17709176e+00 | 2.12479176e+00 | 6.70117582e-01 | 5.14015592e-02 | 4.95071376e-02 | - | 3.31618743e+00 | 2.10785209e+00 | 2.01687324e+00 | 6.59762661e-01 | 5.25698111e-02 | 4.96605138e-02 | - | 3.36146370e+00 | 2.03760027e+00 | 1.91018400e+00 | 6.50998632e-01 | 5.38162227e-02 | 4.99041636e-02 | - | 3.40673997e+00 | 1.96748030e+00 | 1.81055522e+00 | 6.43591192e-01 | 5.51591873e-02 | 5.02359601e-02 | - | 3.45201624e+00 | 1.89841215e+00 | 1.72256528e+00 | 6.37263776e-01 | 5.66211429e-02 | 5.06538084e-02 | - | 3.49729251e+00 | 1.83109675e+00 | 1.64931364e+00 | 6.31711433e-01 | 5.82292138e-02 | 5.11556447e-02 | - | 3.54256878e+00 | 1.76603573e+00 | 1.59239330e+00 | 6.26614496e-01 | 6.00158882e-02 | 5.17394349e-02 | - | 3.58784505e+00 | 1.70356185e+00 | 1.55202948e+00 | 6.21651530e-01 | 6.20197147e-02 | 5.24031727e-02 | - | 3.63312132e+00 | 1.64387581e+00 | 1.52733359e+00 | 6.16511100e-01 | 6.42859931e-02 | 5.31448780e-02 | - | 3.67839759e+00 | 1.58708528e+00 | 1.51661501e+00 | 6.10902038e-01 | 6.68674320e-02 | 5.39625947e-02 | - | 3.72367386e+00 | 1.53324204e+00 | 1.51769847e+00 | 6.04561993e-01 | 6.98247329e-02 | 5.48543892e-02 | - | 3.76895014e+00 | 1.48237438e+00 | 1.52820661e+00 | 5.97264131e-01 | 7.32270606e-02 | 5.58183473e-02 | - | 3.81422641e+00 | 1.43451235e+00 | 1.54578337e+00 | 5.88821960e-01 | 7.71523471e-02 | 5.68525726e-02 | - | 3.85950268e+00 | 1.38970487e+00 | 1.56824892e+00 | 5.79092342e-01 | 8.16873750e-02 | 5.79551836e-02 | - | 3.90477895e+00 | 1.34802838e+00 | 1.59368934e+00 | 5.67976784e-01 | 8.69275812e-02 | 5.91243115e-02 | - | 3.95005522e+00 | 1.30958778e+00 | 1.62049201e+00 | 5.55421190e-01 | 9.29765204e-02 | 6.03580977e-02 | - | 3.99533149e+00 | 1.27451084e+00 | 1.64734167e+00 | 5.41414256e-01 | 9.99449299e-02 | 6.16546908e-02 | - | 4.04060776e+00 | 1.24293780e+00 | 1.67319186e+00 | 5.25984737e-01 | 1.07949341e-01 | 6.30122444e-02 | - | 4.08588403e+00 | 1.21500805e+00 | 1.69722443e+00 | 5.09197785e-01 | 1.17110195e-01 | 6.44289144e-02 | - | 4.13116030e+00 | 1.19084556e+00 | 1.71880668e+00 | 4.91150618e-01 | 1.27549427e-01 | 6.59028564e-02 | - | 4.17643657e+00 | 1.17054488e+00 | 1.73745197e+00 | 4.71967687e-01 | 1.39387517e-01 | 6.74322231e-02 | - | 4.22171284e+00 | 1.15415885e+00 | 1.75278685e+00 | 4.51795583e-01 | 1.52739999e-01 | 6.90151617e-02 | - | 4.26698911e+00 | 1.14168909e+00 | 1.76452579e+00 | 4.30797830e-01 | 1.67713480e-01 | 7.06498117e-02 | - | 4.31226538e+00 | 1.13307963e+00 | 1.77245286e+00 | 4.09149740e-01 | 1.84401237e-01 | 7.23343025e-02 | - | 4.35754165e+00 | 1.12821418e+00 | 1.77640918e+00 | 3.87033454e-01 | 2.02878468e-01 | 7.40667506e-02 | - | 4.40281792e+00 | 1.12691647e+00 | 1.77628494e+00 | 3.64633297e-01 | 2.23197351e-01 | 7.58452582e-02 | - | 4.44809419e+00 | 1.12895376e+00 | 1.77201446e+00 | 3.42131516e-01 | 2.45382062e-01 | 7.76679108e-02 | - | 4.49337046e+00 | 1.13404260e+00 | 1.76357327e+00 | 3.19704487e-01 | 2.69423937e-01 | 7.95327748e-02 | - | 4.53864673e+00 | 1.14185645e+00 | 1.75097627e+00 | 2.97519432e-01 | 2.95276996e-01 | 8.14378966e-02 | - | 4.58392300e+00 | 1.15203444e+00 | 1.73427651e+00 | 2.75731666e-01 | 3.22854045e-01 | 8.33813001e-02 | - | 4.62919927e+00 | 1.16419065e+00 | 1.71356393e+00 | 2.54482405e-01 | 3.52023600e-01 | 8.53609860e-02 | - | 4.67447554e+00 | 1.17792344e+00 | 1.68896400e+00 | 2.33897114e-01 | 3.82607838e-01 | 8.73749296e-02 | - | 4.71975181e+00 | 1.19282434e+00 | 1.66063599e+00 | 2.14084381e-01 | 4.14381804e-01 | 8.94210805e-02 | - | 4.76502808e+00 | 1.20848620e+00 | 1.62877083e+00 | 1.95135290e-01 | 4.47074022e-01 | 9.14973610e-02 | - | 4.81030435e+00 | 1.22451039e+00 | 1.59358848e+00 | 1.77123260e-01 | 4.80368659e-01 | 9.36016659e-02 | - | 4.85558062e+00 | 1.24051297e+00 | 1.55533490e+00 | 1.60104286e-01 | 5.13909316e-01 | 9.57318612e-02 | - | 4.90085689e+00 | 1.25612978e+00 | 1.51427863e+00 | 1.44117546e-01 | 5.47304442e-01 | 9.78857844e-02 | - | 4.94613316e+00 | 1.27102038e+00 | 1.47070701e+00 | 1.29186312e-01 | 5.80134327e-01 | 1.00061244e-01 | - | 4.99140943e+00 | 1.28487120e+00 | 1.42492216e+00 | 1.15319112e-01 | 6.11959530e-01 | 1.02256020e-01 | - | 5.03668570e+00 | 1.29739768e+00 | 1.37723678e+00 | 1.02511069e-01 | 6.42330532e-01 | 1.04467862e-01 | - | 5.08196197e+00 | 1.30834577e+00 | 1.32796990e+00 | 9.07453915e-02 | 6.70798344e-01 | 1.06694494e-01 | - | 5.12723824e+00 | 1.31749283e+00 | 1.27744258e+00 | 7.99949343e-02 | 6.96925716e-01 | 1.08933611e-01 | - | 5.17251451e+00 | 1.32464800e+00 | 1.22597377e+00 | 7.02237948e-02 | 7.20298588e-01 | 1.11182881e-01 | - | 5.21779078e+00 | 1.32965226e+00 | 1.17387634e+00 | 6.13889019e-02 | 7.40537341e-01 | 1.13439946e-01 | - | 5.26306705e+00 | 1.33237806e+00 | 1.12145336e+00 | 5.34415566e-02 | 7.57307438e-01 | 1.15702426e-01 | - | 5.30834332e+00 | 1.33272882e+00 | 1.06899478e+00 | 4.63288935e-02 | 7.70329039e-01 | 1.17967915e-01 | - | 5.35361959e+00 | 1.33063817e+00 | 1.01677446e+00 | 3.99952397e-02 | 7.79385199e-01 | 1.20233988e-01 | - | 5.39889586e+00 | 1.32606900e+00 | 9.65047620e-01 | 3.43833510e-02 | 7.84328311e-01 | 1.22498200e-01 | - | 5.44417214e+00 | 1.31901236e+00 | 9.14048845e-01 | 2.94355126e-02 | 7.85084538e-01 | 1.24758088e-01 | - | 5.48944841e+00 | 1.30948616e+00 | 8.63990512e-01 | 2.50944980e-02 | 7.81656027e-01 | 1.27011174e-01 | - | 5.53472468e+00 | 1.29753377e+00 | 8.15061739e-01 | 2.13043818e-02 | 7.74120837e-01 | 1.29254970e-01 | - | 5.58000095e+00 | 1.28322238e+00 | 7.67427807e-01 | 1.80112102e-02 | 7.62630562e-01 | 1.31486974e-01 | - | 5.62527722e+00 | 1.26664126e+00 | 7.21230043e-01 | 1.51635334e-02 | 7.47405761e-01 | 1.33704679e-01 | - | 5.67055349e+00 | 1.24789980e+00 | 6.76586124e-01 | 1.27128091e-02 | 7.28729388e-01 | 1.35905574e-01 | - | 5.71582976e+00 | 1.22712544e+00 | 6.33590761e-01 | 1.06136871e-02 | 7.06938485e-01 | 1.38087145e-01 | - | 5.76110603e+00 | 1.20446146e+00 | 5.92316709e-01 | 8.82418744e-03 | 6.82414486e-01 | 1.40246881e-01 | - | 5.80638230e+00 | 1.18006461e+00 | 5.52816063e-01 | 7.30578562e-03 | 6.55572528e-01 | 1.42382275e-01 | - | 5.85165857e+00 | 1.15410273e+00 | 5.15121759e-01 | 6.02341730e-03 | 6.26850161e-01 | 1.44490831e-01 | - | 5.89693484e+00 | 1.12675220e+00 | 4.79249247e-01 | 4.94541673e-03 | 5.96695913e-01 | 1.46570062e-01 | - | 5.94221111e+00 | 1.09819548e+00 | 4.45198265e-01 | 4.04340134e-03 | 5.65558106e-01 | 1.48617497e-01 | - | 5.98748738e+00 | 1.06861857e+00 | 4.12954667e-01 | 3.29211455e-03 | 5.33874303e-01 | 1.50630688e-01 | - | 6.03276365e+00 | 1.03820855e+00 | 3.82492259e-01 | 2.66923796e-03 | 5.02061732e-01 | 1.52607206e-01 | - | 6.07803992e+00 | 1.00715126e+00 | 3.53774602e-01 | 2.15518260e-03 | 4.70508949e-01 | 1.54544650e-01 | - | 6.12331619e+00 | 9.75628989e-01 | 3.26756734e-01 | 1.73286791e-03 | 4.39568949e-01 | 1.56440652e-01 | - | 6.16859246e+00 | 9.43818428e-01 | 3.01386800e-01 | 1.38749578e-03 | 4.09553862e-01 | 1.58292875e-01 | - | 6.21386873e+00 | 9.11888759e-01 | 2.77607560e-01 | 1.10632559e-03 | 3.80731276e-01 | 1.60099023e-01 | - | 6.25914500e+00 | 8.79999966e-01 | 2.55357750e-01 | 8.78455187e-04 | 3.53322179e-01 | 1.61856842e-01 | - | 6.30442127e+00 | 8.48301381e-01 | 2.34573304e-01 | 6.94611514e-04 | 3.27500447e-01 | 1.63564125e-01 | - | 6.34969754e+00 | 8.16930483e-01 | 2.15188417e-01 | 5.46953571e-04 | 3.03393734e-01 | 1.65218714e-01 | - | 6.39497381e+00 | 7.86011944e-01 | 1.97136468e-01 | 4.28889625e-04 | 2.81085594e-01 | 1.66818506e-01 | - | 6.44025008e+00 | 7.55656950e-01 | 1.80350786e-01 | 3.34909738e-04 | 2.60618622e-01 | 1.68361455e-01 | - | 6.48552635e+00 | 7.25962766e-01 | 1.64765292e-01 | 2.60434091e-04 | 2.41998396e-01 | 1.69845578e-01 | - | 6.53080262e+00 | 6.97012566e-01 | 1.50315002e-01 | 2.01677060e-04 | 2.25197991e-01 | 1.71268957e-01 | - | 6.57607889e+00 | 6.68875489e-01 | 1.36936435e-01 | 1.55526615e-04 | 2.10162825e-01 | 1.72629743e-01 | - | 6.62135516e+00 | 6.41606919e-01 | 1.24567906e-01 | 1.19438296e-04 | 1.96815654e-01 | 1.73926158e-01 | - | 6.66663143e+00 | 6.15248969e-01 | 1.13149747e-01 | 9.13428327e-05 | 1.85061501e-01 | 1.75156502e-01 | - | 6.71190770e+00 | 5.89831134e-01 | 1.02624450e-01 | 6.95663058e-05 | 1.74792380e-01 | 1.76319152e-01 | - | 6.75718397e+00 | 5.65371096e-01 | 9.29367551e-02 | 5.27617154e-05 | 1.65891685e-01 | 1.77412570e-01 | - | 6.80246024e+00 | 5.41875655e-01 | 8.40336922e-02 | 3.98507655e-05 | 1.58238131e-01 | 1.78435300e-01 | - | 6.84773651e+00 | 5.19341751e-01 | 7.58645897e-02 | 2.99747102e-05 | 1.51709213e-01 | 1.79385977e-01 | - | 6.89301278e+00 | 4.97757553e-01 | 6.83810539e-02 | 2.24531472e-05 | 1.46184118e-01 | 1.80263325e-01 | - | 6.93828905e+00 | 4.77103588e-01 | 6.15369334e-02 | 1.67497144e-05 | 1.41546105e-01 | 1.81066162e-01 | - | 6.98356532e+00 | 4.57353891e-01 | 5.52882702e-02 | 1.24437262e-05 | 1.37684358e-01 | 1.81793401e-01 | - | 7.02884159e+00 | 4.38477138e-01 | 4.95932448e-02 | 9.20687652e-06 | 1.34495337e-01 | 1.82444054e-01 | - | 7.07411786e+00 | 4.20437756e-01 | 4.44121176e-02 | 6.78422590e-06 | 1.31883687e-01 | 1.83017232e-01 | - | 7.11939414e+00 | 4.03196981e-01 | 3.97071706e-02 | 4.97878403e-06 | 1.29762752e-01 | 1.83512148e-01 | - | 7.16467041e+00 | 3.86713854e-01 | 3.54426500e-02 | 3.63908477e-06 | 1.28054749e-01 | 1.83928118e-01 | - | 7.20994668e+00 | 3.70946143e-01 | 3.15847101e-02 | 2.64923402e-06 | 1.26690668e-01 | 1.84264562e-01 | - | 7.25522295e+00 | 3.55851173e-01 | 2.81013609e-02 | 1.92098592e-06 | 1.25609953e-01 | 1.84521005e-01 | - | 7.30049922e+00 | 3.41386574e-01 | 2.49624165e-02 | 1.38747130e-06 | 1.24760029e-01 | 1.84697082e-01 | - | 7.34577549e+00 | 3.27510917e-01 | 2.21394463e-02 | 9.98262629e-07 | 1.24095705e-01 | 1.84792530e-01 | - | 7.39105176e+00 | 3.14184268e-01 | 1.96057263e-02 | 7.15512995e-07 | 1.23578516e-01 | 1.84807198e-01 | - | 7.43632803e+00 | 3.01368633e-01 | 1.73361914e-02 | 5.10952404e-07 | 1.23176034e-01 | 1.84741040e-01 | - | 7.48160430e+00 | 2.89028311e-01 | 1.53073870e-02 | 3.63564154e-07 | 1.22861165e-01 | 1.84594120e-01 | - | 7.52688057e+00 | 2.77130162e-01 | 1.34974200e-02 | 2.57797242e-07 | 1.22611482e-01 | 1.84366609e-01 | - | 7.57215684e+00 | 2.65643780e-01 | 1.18859075e-02 | 1.82198667e-07 | 1.22408580e-01 | 1.84058784e-01 | - | 7.61743311e+00 | 2.54541604e-01 | 1.04539246e-02 | 1.28372668e-07 | 1.22237488e-01 | 1.83671029e-01 | - | 7.66270938e+00 | 2.43798943e-01 | 9.18394956e-03 | 9.01930043e-08 | 1.22086133e-01 | 1.83203836e-01 | - | 7.70798565e+00 | 2.33393951e-01 | 8.05980665e-03 | 6.32099173e-08 | 1.21944865e-01 | 1.82657798e-01 | - | 7.75326192e+00 | 2.23307547e-01 | 7.06660760e-03 | 4.42060160e-08 | 1.21806035e-01 | 1.82033612e-01 | - | 7.79853819e+00 | 2.13523290e-01 | 6.19069050e-03 | 3.08654229e-08 | 1.21663638e-01 | 1.81332079e-01 | - | 7.84381446e+00 | 2.04027217e-01 | 5.41955751e-03 | 2.15285757e-08 | 1.21512999e-01 | 1.80554096e-01 | - | 7.88909073e+00 | 1.94807658e-01 | 4.74181123e-03 | 1.50114408e-08 | 1.21350519e-01 | 1.79700659e-01 | - | 7.93436700e+00 | 1.85855025e-01 | 4.14709040e-03 | 1.04728978e-08 | 1.21173456e-01 | 1.78772861e-01 | - | 7.97964327e+00 | 1.77161595e-01 | 3.62600534e-03 | 7.31795140e-09 | 1.20979744e-01 | 1.77771887e-01 | - | 8.02491954e+00 | 1.68721282e-01 | 3.17007356e-03 | 5.12744485e-09 | 1.20767854e-01 | 1.76699011e-01 | - | 8.07019581e+00 | 1.60529404e-01 | 2.77165617e-03 | 3.60727241e-09 | 1.20536672e-01 | 1.75555596e-01 | - | 8.11547208e+00 | 1.52582465e-01 | 2.42389541e-03 | 2.55186151e-09 | 1.20285407e-01 | 1.74343092e-01 | - | 8.16074835e+00 | 1.44877931e-01 | 2.12065376e-03 | 1.81804306e-09 | 1.20013519e-01 | 1.73063025e-01 | - | 8.20602462e+00 | 1.37414030e-01 | 1.85645509e-03 | 1.30644471e-09 | 1.19720660e-01 | 1.71717006e-01 | - | 8.25130089e+00 | 1.30189553e-01 | 1.62642812e-03 | 9.48303939e-10 | 1.19406627e-01 | 1.70306715e-01 | - | 8.29657716e+00 | 1.23203678e-01 | 1.42625240e-03 | 6.96165966e-10 | 1.19071333e-01 | 1.68833907e-01 | - | 8.34185343e+00 | 1.16455815e-01 | 1.25210715e-03 | 5.17351950e-10 | 1.18714774e-01 | 1.67300403e-01 | - | 8.38712970e+00 | 1.09945454e-01 | 1.10062306e-03 | 3.89393090e-10 | 1.18337014e-01 | 1.65708090e-01 | - | 8.43240597e+00 | 1.03672047e-01 | 9.68837115e-04 | 2.96852733e-10 | 1.17938167e-01 | 1.64058912e-01 | - | 8.47768224e+00 | 9.76348983e-02 | 8.54150579e-04 | 2.29123832e-10 | 1.17518390e-01 | 1.62354872e-01 | - | 8.52295851e+00 | 9.18330744e-02 | 7.54290082e-04 | 1.78908474e-10 | 1.17077868e-01 | 1.60598022e-01 | - | 8.56823478e+00 | 8.62653339e-02 | 6.67271798e-04 | 1.41172195e-10 | 1.16616813e-01 | 1.58790463e-01 | - | 8.61351105e+00 | 8.09300690e-02 | 5.91368646e-04 | 1.12427276e-10 | 1.16135461e-01 | 1.56934342e-01 | - | 8.65878732e+00 | 7.58252648e-02 | 5.25080407e-04 | 9.02430141e-11 | 1.15634061e-01 | 1.55031841e-01 | - | 8.70406359e+00 | 7.09484711e-02 | 4.67106643e-04 | 7.29119294e-11 | 1.15112880e-01 | 1.53085180e-01 | - | 8.74933986e+00 | 6.62967871e-02 | 4.16322259e-04 | 5.92226847e-11 | 1.14572200e-01 | 1.51096608e-01 | - | 8.79461614e+00 | 6.18668569e-02 | 3.71755564e-04 | 4.83057716e-11 | 1.14012313e-01 | 1.49068402e-01 | - | 8.83989241e+00 | 5.76548748e-02 | 3.32568665e-04 | 3.95286543e-11 | 1.13433521e-01 | 1.47002861e-01 | - | 8.88516868e+00 | 5.36565993e-02 | 2.98040021e-04 | 3.24244384e-11 | 1.12836140e-01 | 1.44902299e-01 | - | 8.93044495e+00 | 4.98673737e-02 | 2.67548978e-04 | 2.66432186e-11 | 1.12220494e-01 | 1.42769048e-01 | - | 8.97572122e+00 | 4.62821531e-02 | 2.40562129e-04 | 2.19187482e-11 | 1.11586914e-01 | 1.40605444e-01 | - | 9.02099749e+00 | 4.28955361e-02 | 2.16621329e-04 | 1.80454582e-11 | 1.10935744e-01 | 1.38413832e-01 | - | 9.06627376e+00 | 3.97017994e-02 | 1.95333196e-04 | 1.48624762e-11 | 1.10267332e-01 | 1.36196556e-01 | - | 9.11155003e+00 | 3.66949364e-02 | 1.76359958e-04 | 1.22423889e-11 | 1.09582038e-01 | 1.33955957e-01 | - | 9.15682630e+00 | 3.38686962e-02 | 1.59411502e-04 | 1.00832377e-11 | 1.08880225e-01 | 1.31694369e-01 | - | 9.20210257e+00 | 3.12166245e-02 | 1.44238483e-04 | 8.30272951e-12 | 1.08162268e-01 | 1.29414114e-01 | - | 9.24737884e+00 | 2.87321043e-02 | 1.30626379e-04 | 6.83398006e-12 | 1.07428545e-01 | 1.27117500e-01 | - | 9.29265511e+00 | 2.64083961e-02 | 1.18390379e-04 | 5.62233078e-12 | 1.06679443e-01 | 1.24806813e-01 | - | 9.33793138e+00 | 2.42386772e-02 | 1.07370992e-04 | 4.62292674e-12 | 1.05915353e-01 | 1.22484321e-01 | - | 9.38320765e+00 | 2.22160802e-02 | 9.74302997e-05 | 3.79884378e-12 | 1.05136673e-01 | 1.20152261e-01 | - | 9.42848392e+00 | 2.03337285e-02 | 8.84487496e-05 | 3.11961875e-12 | 1.04343807e-01 | 1.17812846e-01 | - | 9.47376019e+00 | 1.85847709e-02 | 8.03224348e-05 | 2.56008093e-12 | 1.03537162e-01 | 1.15468250e-01 | - | 9.51903646e+00 | 1.69624131e-02 | 7.29607791e-05 | 2.09941273e-12 | 1.02717153e-01 | 1.13120616e-01 | - | 9.56431273e+00 | 1.54599469e-02 | 6.62845772e-05 | 1.72038798e-12 | 1.01884196e-01 | 1.10772045e-01 | - | 9.60958900e+00 | 1.40707770e-02 | 6.02243351e-05 | 1.40874978e-12 | 1.01038713e-01 | 1.08424598e-01 | - - - #+BEGIN_SRC gnuplot :var data=dmc-dz-curves :output file :file ../Manuscript/g2-dmc_dz.pdf -reset -set termoption font "Times" -set termoption fontscale 0.6 -set key top left -unset grid -set multiplot - -set origin 0,0 -set size 1,1 -set yrange [0:] -set xrange [-35:] -set ylabel "Frequency" -set xlabel "Error in atomization energy (kcal/mol)" -set style fill transparent solid 0.25 # partial transparency -plot data u 1:(0.):2 w filledcurves notitle ls 1, \ - data u 1:(0.):6 w filledcurves notitle ls 2,\ - data u 1:(0.):4 w filledcurves notitle ls 3, \ - data u 1:2 w l title "DFT" ls 1, \ - data u 1:6 w l title "FCI" ls 2 ,\ - data u 1:4 w l title "{/Symbol m}=0.50" ls 3 - -set origin 0.15,0.25 -unset key -set size 0.5,0.5 -set xrange [-1:1] -set ylabel "" -set xlabel "" -set style fill transparent solid 0.25 # partial transparency -plot data u 1:(0.):2 w filledcurves notitle ls 1, \ - data u 1:(0.):6 w filledcurves notitle ls 2,\ - data u 1:(0.):4 w filledcurves notitle ls 3, \ - data u 1:2 w l title "DFT" ls 1, \ - data u 1:6 w l title "FCI" ls 2 ,\ - data u 1:4 w l title "{/Symbol m}=0.50" ls 3 - -unset multiplot - #+END_SRC - - #+RESULTS: - [[file:../Manuscript/g2-dmc_dz.pdf]] -*** Figure MAD TZ - - #+begin_src python :results output :var dz_ccsdt=dz-ccsdt :var dz_pbe=dz-pbe :var dz_pbe0=dz-pbe0 :var dz_blyp=dz-blyp :var dz_b3lyp=dz-b3lyp :var dz_cipsi_000=dz-cipsi-0.00 :var dz_cipsi_025=dz-cipsi-0.25 :var dz_cipsi_050=dz-cipsi-0.50 :var dz_dmc_000=dz-dmc-0.00 :var dz_dmc_025=dz-dmc-0.25 :var dz_dmc_050=dz-dmc-0.50 :var dz_cipsi_100=dz-cipsi-1.00 :var dz_cipsi_inf=dz-cipsi-inf :var dz_dmc_100=dz-dmc-1.00 :var dz_dmc_inf=dz-dmc-inf :var tz_ccsdt=tz-ccsdt :var tz_pbe=tz-pbe :var tz_pbe0=tz-pbe0 :var tz_blyp=tz-blyp :var tz_b3lyp=tz-b3lyp :var tz_cipsi_000=tz-cipsi-0.00 :var tz_cipsi_025=tz-cipsi-0.25 :var tz_cipsi_050=tz-cipsi-0.50 :var tz_dmc_000=tz-dmc-0.00 :var tz_dmc_025=tz-dmc-0.25 :var tz_dmc_050=tz-dmc-0.50 :var tz_cipsi_100=tz-cipsi-1.00 :var tz_dmc_100=tz-dmc-1.00 :var qz_ccsdt=qz-ccsdt :var qz_pbe=qz-pbe :var qz_pbe0=qz-pbe0 :var qz_blyp=qz-blyp :var qz_b3lyp=qz-b3lyp :var qz_cipsi_000=qz-cipsi-0.00 :var qz_cipsi_025=qz-cipsi-0.25 :var qz_cipsi_050=qz-cipsi-0.50 :var qz_dmc_000=qz-dmc-0.00 :var qz_dmc_025=qz-dmc-0.25 :var qz_dmc_050=qz-dmc-0.50 -tables = [ tz_dmc_000 , tz_dmc_025, tz_dmc_050, tz_dmc_100 ] -import numpy as np - -n=1000 - -# Find xmin, xmax -xmin = 0. -xmax = 0. -for tmp in tables: - data = [ x[6] for x in tmp if x[7] ] - data = np.array(data) - xmin = min(xmin, np.min(data)-2.0) - xmax = max(xmax, np.max(data)+2.0) - -x = np.linspace(xmin, xmax, n) - -# Compute curves -def f(x0,sigma): - return 1./(sigma * np.sqrt(2.*np.pi)) * np.exp( -(x - x0)**2/(2.*sigma*sigma)) - -outputs = [x] -for tmp in tables: - data = [ [ x[6], 2.*x[7] ] for x in tmp if x[7] ] - data = np.array(data) - - y = f(1., 1.) - f(1.,1.) - for a,b in data: - y += f(a,b) - outputs.append(y) - -print("#+NAME: dmc-tz-curves") -for line in np.transpose(np.array(outputs)): - to_print = [ "%15.8e"%(X) for X in list(line) ] - print("| %s |"%("|".join(to_print))) - #+end_src - - #+NAME: dmc-tz-curves - | -3.08061680e+01| 3.80551867e-49| 9.94413269e-04|1.01462342e-140| 1.20577406e-01 | - | -3.07633054e+01| 5.88621369e-49| 1.01120151e-03|2.97905167e-140| 1.23477112e-01 | - | -3.07204428e+01| 9.09667276e-49| 1.02824518e-03|8.73104273e-140| 1.26381475e-01 | - | -3.06775802e+01| 1.40460270e-48| 1.04554776e-03|2.55428360e-139| 1.29287577e-01 | - | -3.06347176e+01| 2.16694960e-48| 1.06311281e-03|7.45911051e-139| 1.32192434e-01 | - | -3.05918551e+01| 3.34016945e-48| 1.08094391e-03|2.17430213e-138| 1.35092994e-01 | - | -3.05489925e+01| 5.14413752e-48| 1.09904469e-03|6.32656053e-138| 1.37986144e-01 | - | -3.05061299e+01| 7.91554864e-48| 1.11741884e-03|1.83751277e-137| 1.40868716e-01 | - | -3.04632673e+01| 1.21695314e-47| 1.13607008e-03|5.32731026e-137| 1.43737491e-01 | - | -3.04204047e+01| 1.86935192e-47| 1.15500221e-03|1.54170237e-136| 1.46589204e-01 | - | -3.03775421e+01| 2.86901396e-47| 1.17421904e-03|4.45356722e-136| 1.49420554e-01 | - | -3.03346795e+01| 4.39945253e-47| 1.19372446e-03|1.28419333e-135| 1.52228203e-01 | - | -3.02918169e+01| 6.74045155e-47| 1.21352241e-03|3.69630441e-135| 1.55008789e-01 | - | -3.02489543e+01| 1.03181949e-46| 1.23361686e-03|1.06198890e-134| 1.57758931e-01 | - | -3.02060918e+01| 1.57813025e-46| 1.25401186e-03|3.04570016e-134| 1.60475231e-01 | - | -3.01632292e+01| 2.41160592e-46| 1.27471150e-03|8.71905146e-134| 1.63154288e-01 | - | -3.01203666e+01| 3.68208848e-46| 1.29571993e-03|2.49153080e-133| 1.65792698e-01 | - | -3.00775040e+01| 5.61702659e-46| 1.31704134e-03|7.10686726e-133| 1.68387068e-01 | - | -3.00346414e+01| 8.56136711e-46| 1.33868001e-03|2.02350868e-132| 1.70934016e-01 | - | -2.99917788e+01| 1.30377948e-45| 1.36064024e-03|5.75104630e-132| 1.73430183e-01 | - | -2.99489162e+01| 1.98376189e-45| 1.38292642e-03|1.63156200e-131| 1.75872241e-01 | - | -2.99060536e+01| 3.01577769e-45| 1.40554297e-03|4.62035369e-131| 1.78256896e-01 | - | -2.98631911e+01| 4.58071728e-45| 1.42849440e-03|1.30605597e-130| 1.80580898e-01 | - | -2.98203285e+01| 6.95171616e-45| 1.45178526e-03|3.68521880e-130| 1.82841050e-01 | - | -2.97774659e+01| 1.05408336e-44| 1.47542018e-03|1.03795779e-129| 1.85034210e-01 | - | -2.97346033e+01| 1.59691670e-44| 1.49940383e-03|2.91817297e-129| 1.87157305e-01 | - | -2.96917407e+01| 2.41720758e-44| 1.52374097e-03|8.18949825e-129| 1.89207333e-01 | - | -2.96488781e+01| 3.65569551e-44| 1.54843640e-03|2.29413242e-128| 1.91181373e-01 | - | -2.96060155e+01| 5.52395921e-44| 1.57349502e-03|6.41496948e-128| 1.93076588e-01 | - | -2.95631529e+01| 8.33979339e-44| 1.59892175e-03|1.79054661e-127| 1.94890237e-01 | - | -2.95202903e+01| 1.25801118e-43| 1.62472164e-03|4.98874829e-127| 1.96619679e-01 | - | -2.94774278e+01| 1.89599894e-43| 1.65089975e-03|1.38743446e-126| 1.98262378e-01 | - | -2.94345652e+01| 2.85506540e-43| 1.67746125e-03|3.85166305e-126| 1.99815913e-01 | - | -2.93917026e+01| 4.29554639e-43| 1.70441136e-03|1.06733075e-125| 2.01277979e-01 | - | -2.93488400e+01| 6.45721349e-43| 1.73175540e-03|2.95232850e-125| 2.02646397e-01 | - | -2.93059774e+01| 9.69831440e-43| 1.75949874e-03|8.15164509e-125| 2.03919116e-01 | - | -2.92631148e+01| 1.45536442e-42| 1.78764683e-03|2.24667768e-124| 2.05094223e-01 | - | -2.92202522e+01| 2.18208482e-42| 1.81620521e-03|6.18089267e-124| 2.06169942e-01 | - | -2.91773896e+01| 3.26885671e-42| 1.84517949e-03|1.69737014e-123| 2.07144642e-01 | - | -2.91345270e+01| 4.89265417e-42| 1.87457535e-03|4.65282629e-123| 2.08016839e-01 | - | -2.90916645e+01| 7.31673855e-42| 1.90439857e-03|1.27312792e-122| 2.08785203e-01 | - | -2.90488019e+01| 1.09323854e-41| 1.93465500e-03|3.47730010e-122| 2.09448559e-01 | - | -2.90059393e+01| 1.63206223e-41| 1.96535059e-03|9.48041235e-122| 2.10005890e-01 | - | -2.89630767e+01| 2.43434918e-41| 1.99649134e-03|2.58004455e-121| 2.10456338e-01 | - | -2.89202141e+01| 3.62788417e-41| 2.02808338e-03|7.00877484e-121| 2.10799212e-01 | - | -2.88773515e+01| 5.40192230e-41| 2.06013289e-03|1.90051777e-120| 2.11033983e-01 | - | -2.88344889e+01| 8.03651270e-41| 2.09264617e-03|5.14418629e-120| 2.11160290e-01 | - | -2.87916263e+01| 1.19456921e-40| 2.12562960e-03|1.38987698e-119| 2.11177938e-01 | - | -2.87487637e+01| 1.77410525e-40| 2.15908964e-03|3.74844345e-119| 2.11086900e-01 | - | -2.87059012e+01| 2.63252088e-40| 2.19303286e-03|1.00911460e-118| 2.10887318e-01 | - | -2.86630386e+01| 3.90291102e-40| 2.22746592e-03|2.71172058e-118| 2.10579500e-01 | - 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| 6.97834613e-01| 8.60714750e+00| 5.48530260e+00| 4.38216636e+00| 3.96681231e+00 | - | 7.40697201e-01| 8.92121436e+00| 5.28127945e+00| 5.49120930e+00| 3.99051563e+00 | - | 7.83559790e-01| 8.12869486e+00| 5.08758569e+00| 7.09358029e+00| 4.02377427e+00 | - | 8.26422378e-01| 6.87243197e+00| 4.90522060e+00| 9.11615215e+00| 4.06351781e+00 | - | 8.69284967e-01| 5.83604911e+00| 4.73337626e+00| 1.12509368e+01| 4.10611308e+00 | - | 9.12147556e-01| 5.19643574e+00| 4.57034307e+00| 1.29177810e+01| 4.14751143e+00 | - | 9.55010144e-01| 4.73140439e+00| 4.41432909e+00| 1.35182661e+01| 4.18344110e+00 | - | 9.97872733e-01| 4.20331766e+00| 4.26404400e+00| 1.29057997e+01| 4.20962690e+00 | - | 1.04073532e+00| 3.55514393e+00| 4.11900300e+00| 1.15393878e+01| 4.22201605e+00 | - | 1.08359791e+00| 2.87566959e+00| 3.97958441e+00| 1.00519992e+01| 4.21698935e+00 | - | 1.12646050e+00| 2.28902955e+00| 3.84691548e+00| 8.76084203e+00| 4.19154072e+00 | - | 1.16932309e+00| 1.87505479e+00| 3.72266752e+00| 7.67141878e+00| 4.14341437e+00 | - | 1.21218568e+00| 1.64700298e+00| 3.60882624e+00| 6.77719838e+00| 4.07119560e+00 | - | 1.25504826e+00| 1.57054636e+00| 3.50747849e+00| 6.18676251e+00| 3.97435718e+00 | - | 1.29791085e+00| 1.59517787e+00| 3.42063299e+00| 6.02709032e+00| 3.85326651e+00 | - | 1.34077344e+00| 1.67691445e+00| 3.35007593e+00| 6.35062923e+00| 3.70916004e+00 | - | 1.38363603e+00| 1.78651548e+00| 3.29725297e+00| 7.13155845e+00| 3.54408941e+00 | - | 1.42649862e+00| 1.90786495e+00| 3.26316739e+00| 8.25837774e+00| 3.36084153e+00 | - | 1.46936121e+00| 2.03313994e+00| 3.24828696e+00| 9.47690277e+00| 3.16283205e+00 | - | 1.51222380e+00| 2.15870544e+00| 3.25245794e+00| 1.03887926e+01| 2.95397111e+00 | - | 1.55508638e+00| 2.28277027e+00| 3.27483049e+00| 1.06155837e+01| 2.73850129e+00 | - | 1.59794897e+00| 2.40443461e+00| 3.31380583e+00| 1.00418172e+01| 2.52081138e+00 | - | 1.64081156e+00| 2.52357039e+00| 3.36701812e+00| 8.90129866e+00| 2.30523457e+00 | - | 1.68367415e+00| 2.64147319e+00| 3.43136494e+00| 7.60488960e+00| 2.09584391e+00 | - | 1.72653674e+00| 2.76391421e+00| 3.50309729e+00| 6.47688004e+00| 1.89626168e+00 | - | 1.76939933e+00| 2.91270300e+00| 3.57797409e+00| 5.62771776e+00| 1.70949977e+00 | - | 1.81226192e+00| 3.15587576e+00| 3.65147834e+00| 5.00712155e+00| 1.53784580e+00 | - | 1.85512450e+00| 3.64697362e+00| 3.71908267e+00| 4.51961329e+00| 1.38280504e+00 | - | 1.89798709e+00| 4.59492828e+00| 3.77654351e+00| 4.09614511e+00| 1.24510125e+00 | - | 1.94084968e+00| 6.05459682e+00| 3.82019647e+00| 3.70643413e+00| 1.12473262e+00 | - | 1.98371227e+00| 7.64355143e+00| 3.84722283e+00| 3.34461071e+00| 1.02107269e+00 | - | 2.02657486e+00| 8.61516745e+00| 3.85585823e+00| 3.01431493e+00| 9.33001995e-01 | - | 2.06943745e+00| 8.46304747e+00| 3.84552093e+00| 2.72046780e+00| 8.59054072e-01 | - | 2.11230004e+00| 7.42468651e+00| 3.81684676e+00| 2.46598606e+00| 7.97560498e-01 | - | 2.15516262e+00| 6.22011591e+00| 3.77163040e+00| 2.25090155e+00| 7.46781961e-01 | - | 2.19802521e+00| 5.38275612e+00| 3.71268484e+00| 2.07253821e+00| 7.05016443e-01 | - | 2.24088780e+00| 4.98089366e+00| 3.64364189e+00| 1.92616431e+00| 6.70679848e-01 | - | 2.28375039e+00| 4.83081289e+00| 3.56872323e+00| 1.80581486e+00| 6.42358435e-01 | - | 2.32661298e+00| 4.76278208e+00| 3.49251229e+00| 1.70508783e+00| 6.18835559e-01 | - | 2.36947557e+00| 4.70189818e+00| 3.41975259e+00| 1.61779783e+00| 5.99097291e-01 | - | 2.41233816e+00| 4.63386460e+00| 3.35518685e+00| 1.53844090e+00| 5.82322441e-01 | - | 2.45520074e+00| 4.56196863e+00| 3.30343636e+00| 1.46247500e+00| 5.67862500e-01 | - | 2.49806333e+00| 4.48618445e+00| 3.26890412e+00| 1.38644766e+00| 5.55216381e-01 | - | 2.54092592e+00| 4.39806556e+00| 3.25567218e+00| 1.30800990e+00| 5.44003792e-01 | - | 2.58378851e+00| 4.28334282e+00| 3.26735755e+00| 1.22585105e+00| 5.33939929e-01 | - | 2.62665110e+00| 4.12790585e+00| 3.30689625e+00| 1.13958092e+00| 5.24813121e-01 | - | 2.66951369e+00| 3.92414829e+00| 3.37624241e+00| 1.04957786e+00| 5.16466150e-01 | - | 2.71237628e+00| 3.67515373e+00| 3.47599776e+00| 9.56816682e-01| 5.08781386e-01 | - | 2.75523886e+00| 3.39522874e+00| 3.60502160e+00| 8.62687806e-01| 5.01669398e-01 | - | 2.79810145e+00| 3.10678937e+00| 3.76010270e+00| 7.68818544e-01| 4.95060558e-01 | - | 2.84096404e+00| 2.83495825e+00| 3.93579247e+00| 6.76906741e-01| 4.88899025e-01 | - | 2.88382663e+00| 2.60187887e+00| 4.12449462e+00| 5.88575998e-01| 4.83138573e-01 | - | 2.92668922e+00| 2.42253214e+00| 4.31687361e+00| 5.05259694e-01| 4.77739750e-01 | - | 2.96955181e+00| 2.30299355e+00| 4.50258738e+00| 4.28118215e-01| 4.72667993e-01 | - | 3.01241440e+00| 2.24106761e+00| 4.67127772e+00| 3.57990640e-01| 4.67892391e-01 | - | 3.05527698e+00| 2.22851123e+00| 4.81368394e+00| 2.95379068e-01| 4.63384874e-01 | - | 3.09813957e+00| 2.25381288e+00| 4.92269877e+00| 2.40461176e-01| 4.59119690e-01 | - | 3.14100216e+00| 2.30476658e+00| 4.99417815e+00| 1.93124850e-01| 4.55073045e-01 | - | 3.18386475e+00| 2.37217405e+00| 5.02735182e+00| 1.53017817e-01| 4.51222860e-01 | - | 3.22672734e+00| 2.47227088e+00| 5.02475563e+00| 1.19605247e-01| 4.47548599e-01 | - | 3.26958993e+00| 2.76529721e+00| 4.99170033e+00| 9.22289583e-02| 4.44031131e-01 | - | 3.31245252e+00| 3.79191348e+00| 4.93538313e+00| 7.01630868e-02| 4.40652620e-01 | - | 3.35531511e+00| 6.11873105e+00| 4.86381314e+00| 5.26625490e-02| 4.37396436e-01 | - | 3.39817769e+00| 8.69676240e+00| 4.78474636e+00| 3.90021115e-02| 4.34247074e-01 | - | 3.44104028e+00| 8.96591474e+00| 4.70480555e+00| 2.85052635e-02| 4.31190082e-01 | - | 3.48390287e+00| 6.61554413e+00| 4.62890382e+00| 2.05631883e-02| 4.28211996e-01 | - | 3.52676546e+00| 4.11535152e+00| 4.56001636e+00| 1.46449272e-02| 4.25300280e-01 | - | 3.56962805e+00| 2.89423404e+00| 4.49927079e+00| 1.03003073e-02| 4.22443270e-01 | - | 3.61249064e+00| 2.52146567e+00| 4.44627207e+00| 7.15739347e-03| 4.19630127e-01 | - | 3.65535323e+00| 2.38742118e+00| 4.39955061e+00| 4.91619318e-03| 4.16850781e-01 | - | 3.69821581e+00| 2.28114103e+00| 4.35702452e+00| 3.34015271e-03| 4.14095895e-01 | - | 3.74107840e+00| 2.17792109e+00| 4.31639166e+00| 2.24670164e-03| 4.11356818e-01 | - | 3.78394099e+00| 2.10610172e+00| 4.27540437e+00| 1.49779431e-03| 4.08625550e-01 | - | 3.82680358e+00| 2.13428346e+00| 4.23201748e+00| 9.91101042e-04| 4.05894700e-01 | - | 3.86966617e+00| 2.37169607e+00| 4.18443121e+00| 6.52259045e-04| 4.03157460e-01 | - | 3.91252876e+00| 2.91917713e+00| 4.13106769e+00| 4.28439304e-04| 4.00407567e-01 | - | 3.95539135e+00| 3.75431171e+00| 4.07052493e+00| 2.83478083e-04| 3.97639278e-01 | - | 3.99825393e+00| 4.63107517e+00| 4.00154480e+00| 1.95074398e-04| 3.94847339e-01 | - | 4.04111652e+00| 5.14185327e+00| 3.92301798e+00| 1.55286339e-04| 3.92026962e-01 | - | 4.08397911e+00| 4.97391918e+00| 3.83403263e+00| 1.77141474e-04| 3.89173798e-01 | - | 4.12684170e+00| 4.15606485e+00| 3.73395879e+00| 3.13117649e-04| 3.86283918e-01 | - | 4.16970429e+00| 3.05029800e+00| 3.62254967e+00| 6.95993162e-04| 3.83353791e-01 | - | 4.21256688e+00| 2.10813952e+00| 3.50003661e+00| 1.61892806e-03| 3.80380263e-01 | - | 4.25542947e+00| 1.64166225e+00| 3.36719476e+00| 3.67778847e-03| 3.77360540e-01 | - | 4.29829205e+00| 1.76158958e+00| 3.22536208e+00| 7.99989678e-03| 3.74292172e-01 | - | 4.34115464e+00| 2.39966524e+00| 3.07640285e+00| 1.65712171e-02| 3.71173036e-01 | - | 4.38401723e+00| 3.30444285e+00| 2.92261612e+00| 3.26381117e-02| 3.68001320e-01 | - | 4.42687982e+00| 4.06621175e+00| 2.76659859e+00| 6.10935680e-02| 3.64775513e-01 | - | 4.46974241e+00| 4.28520913e+00| 2.61107798e+00| 1.08668175e-01| 3.61494386e-01 | - | 4.51260500e+00| 3.81813604e+00| 2.45873646e+00| 1.83664193e-01| 3.58156985e-01 | - | 4.55546759e+00| 2.87223642e+00| 2.31204410e+00| 2.94954061e-01| 3.54762617e-01 | - | 4.59833017e+00| 1.83787556e+00| 2.17311950e+00| 4.50079529e-01| 3.51310840e-01 | - | 4.64119276e+00| 1.02356136e+00| 2.04362989e+00| 6.52571425e-01| 3.47801450e-01 | - | 4.68405535e+00| 5.25656530e-01| 1.92473684e+00| 8.99021995e-01| 3.44234472e-01 | - | 4.72691794e+00| 2.80531329e-01| 1.81708768e+00| 1.17683578e+00| 3.40610153e-01 | - | 4.76978053e+00| 1.80453047e-01| 1.72084744e+00| 1.46374226e+00| 3.36928950e-01 | - | 4.81264312e+00| 1.45190216e-01| 1.63576224e+00| 1.72988215e+00| 3.33191519e-01 | - | 4.85550571e+00| 1.33945501e-01| 1.56124313e+00| 1.94254712e+00| 3.29398712e-01 | - | 4.89836829e+00| 1.31016257e-01| 1.49645920e+00| 2.07266800e+00| 3.25551561e-01 | - | 4.94123088e+00| 1.31545241e-01| 1.44042969e+00| 2.10131445e+00| 3.21651276e-01 | - | 4.98409347e+00| 1.34196651e-01| 1.39210733e+00| 2.02420959e+00| 3.17699233e-01 | - | 5.02695606e+00| 1.38541981e-01| 1.35044769e+00| 1.85277648e+00| 3.13696966e-01 | - | 5.06981865e+00| 1.44355237e-01| 1.31446164e+00| 1.61136418e+00| 3.09646159e-01 | - | 5.11268124e+00| 1.51462095e-01| 1.28325100e+00| 1.33158073e+00| 3.05548640e-01 | - | 5.15554383e+00| 1.59711649e-01| 1.25602856e+00| 1.04554906e+00| 3.01406368e-01 | - | 5.19840641e+00| 1.68969713e-01| 1.23212519e+00| 7.80053618e-01| 2.97221431e-01 | - | 5.24126900e+00| 1.79115447e-01| 1.21098712e+00| 5.52977696e-01| 2.92996031e-01 | - | 5.28413159e+00| 1.90038672e-01| 1.19216657e+00| 3.72472226e-01| 2.88732483e-01 | - | 5.32699418e+00| 2.01637562e-01| 1.17530837e+00| 2.38387399e-01| 2.84433200e-01 | - | 5.36985677e+00| 2.13816657e-01| 1.16013514e+00| 1.44969225e-01| 2.80100691e-01 | - | 5.41271936e+00| 2.26485175e-01| 1.14643236e+00| 8.37667105e-02| 2.75737548e-01 | - | 5.45558195e+00| 2.39555601e-01| 1.13403471e+00| 4.59907219e-02| 2.71346440e-01 | - | 5.49844453e+00| 2.52942542e-01| 1.12281418e+00| 2.39923128e-02| 2.66930106e-01 | - | 5.54130712e+00| 2.66561819e-01| 1.11267013e+00| 1.18926087e-02| 2.62491346e-01 | - | 5.58416971e+00| 2.80329794e-01| 1.10352136e+00| 5.60125401e-03| 2.58033010e-01 | - | 5.62703230e+00| 2.94162915e-01| 1.09529993e+00| 2.50666640e-03| 2.53557996e-01 | - | 5.66989489e+00| 3.07977451e-01| 1.08794657e+00| 1.06588648e-03| 2.49069237e-01 | - | 5.71275748e+00| 3.21689413e-01| 1.08140718e+00| 4.30654043e-04| 2.44569696e-01 | - | 5.75562007e+00| 3.35214641e-01| 1.07563041e+00| 1.65329101e-04| 2.40062357e-01 | - | 5.79848265e+00| 3.48469034e-01| 1.07056594e+00| 6.03077837e-05| 2.35550216e-01 | - | 5.84134524e+00| 3.61368913e-01| 1.06616325e+00| 2.09026289e-05| 2.31036279e-01 | - | 5.88420783e+00| 3.73831507e-01| 1.06237080e+00| 6.88386546e-06| 2.26523547e-01 | - | 5.92707042e+00| 3.85775565e-01| 1.05913558e+00| 2.15411469e-06| 2.22015016e-01 | - | 5.96993301e+00| 3.97122145e-01| 1.05640276e+00| 6.40490829e-07| 2.17513664e-01 | - | 6.01279560e+00| 4.07795734e-01| 1.05411553e+00| 1.80955419e-07| 2.13022450e-01 | - | 6.05565819e+00| 4.17726081e-01| 1.05221516e+00| 4.85806916e-08| 2.08544301e-01 | - | 6.09852077e+00| 4.26851609e-01| 1.05064099e+00| 1.23948858e-08| 2.04082112e-01 | - | 6.14138336e+00| 4.35126165e-01| 1.04933069e+00| 3.00652916e-09| 1.99638735e-01 | - | 6.18424595e+00| 4.42532493e-01| 1.04822040e+00| 6.94090035e-10| 1.95216977e-01 | - | 6.22710854e+00| 4.49108244e-01| 1.04724512e+00| 1.53050843e-10| 1.90819589e-01 | - | 6.26997113e+00| 4.54993651e-01| 1.04633902e+00| 3.26112901e-11| 1.86449268e-01 | - | 6.31283372e+00| 4.60513336e-01| 1.04543583e+00| 6.97020408e-12| 1.82108645e-01 | - | 6.35569631e+00| 4.66306254e-01| 1.04446932e+00| 1.65884104e-12| 1.77800284e-01 | - | 6.39855889e+00| 4.73513983e-01| 1.04337376e+00| 5.27449743e-13| 1.73526677e-01 | - | 6.44142148e+00| 4.84023844e-01| 1.04208438e+00| 2.41706107e-13| 1.69290239e-01 | - | 6.48428407e+00| 5.00735527e-01| 1.04053798e+00| 1.38657343e-13| 1.65093306e-01 | - | 6.52714666e+00| 5.27777777e-01| 1.03867337e+00| 8.62355112e-14| 1.60938128e-01 | - | 6.57000925e+00| 5.70553409e-01| 1.03643193e+00| 5.47435604e-14| 1.56826868e-01 | - | 6.61287184e+00| 6.35456068e-01| 1.03375819e+00| 3.48440565e-14| 1.52761599e-01 | - | 6.65573443e+00| 7.29109945e-01| 1.03060024e+00| 2.21349526e-14| 1.48744303e-01 | - | 6.69859702e+00| 8.57063196e-01| 1.02691033e+00| 1.40186574e-14| 1.44776863e-01 | - | 6.74145960e+00| 1.02202817e+00| 1.02264527e+00| 8.84921330e-15| 1.40861069e-01 | - | 6.78432219e+00| 1.22198119e+00| 1.01776688e+00| 5.56737223e-15| 1.36998608e-01 | - | 6.82718478e+00| 1.44864101e+00| 1.01224238e+00| 3.49090883e-15| 1.33191071e-01 | - | 6.87004737e+00| 1.68693732e+00| 1.00604473e+00| 2.18156669e-15| 1.29439943e-01 | - | 6.91290996e+00| 1.91596903e+00| 9.99152960e-01| 1.35875155e-15| 1.25746611e-01 | - | 6.95577255e+00| 2.11160832e+00| 9.91552338e-01| 8.43437984e-16| 1.22112357e-01 | - | 6.99863514e+00| 2.25040589e+00| 9.83234606e-01| 5.21804469e-16| 1.18538362e-01 | - | 7.04149772e+00| 2.31396171e+00| 9.74198067e-01| 3.21739194e-16| 1.15025701e-01 | - | 7.08436031e+00| 2.29264766e+00| 9.64447645e-01| 1.97715939e-16| 1.11575351e-01 | - | 7.12722290e+00| 2.18764707e+00| 9.53994868e-01| 1.21093527e-16| 1.08188184e-01 | - | 7.17008549e+00| 2.01071911e+00| 9.42857792e-01| 7.39165543e-17| 1.04864971e-01 | - | 7.21294808e+00| 1.78175693e+00| 9.31060854e-01| 4.49680478e-17| 1.01606387e-01 | - | 7.25581067e+00| 1.52484385e+00| 9.18634673e-01| 2.72651500e-17| 9.84130037e-02 | - | 7.29867326e+00| 1.26388932e+00| 9.05615778e-01| 1.64760569e-17| 9.52852988e-02 | - | 7.34153584e+00| 1.01892840e+00| 8.92046294e-01| 9.92293653e-18| 9.22236539e-02 | - | 7.38439843e+00| 8.03833547e-01| 8.77973564e-01| 5.95619187e-18| 8.92283575e-02 | - | 7.42726102e+00| 6.25678034e-01| 8.63449728e-01| 3.56318754e-18| 8.62996069e-02 | - | 7.47012361e+00| 4.85510212e-01| 8.48531261e-01| 2.12446813e-18| 8.34375105e-02 | - | 7.51298620e+00| 3.79997785e-01| 8.33278472e-01| 1.26241834e-18| 8.06420905e-02 | - | 7.55584879e+00| 3.03335106e-01| 8.17754968e-01| 7.47649256e-19| 7.79132852e-02 | - | 7.59871138e+00| 2.48929802e-01| 8.02027102e-01| 4.41300127e-19| 7.52509515e-02 | - | 7.64157396e+00| 2.10601481e-01| 7.86163392e-01| 2.59604213e-19| 7.26548683e-02 | - | 7.68443655e+00| 1.83237816e-01| 7.70233933e-01| 1.52205714e-19| 7.01247391e-02 | - | 7.72729914e+00| 1.62999801e-01| 7.54309802e-01| 8.89388915e-20| 6.76601950e-02 | - | 7.77016173e+00| 1.47231511e-01| 7.38462457e-01| 5.17957355e-20| 6.52607976e-02 | - | 7.81302432e+00| 1.34226498e-01| 7.22763148e-01| 3.00633819e-20| 6.29260428e-02 | - | 7.85588691e+00| 1.22963342e-01| 7.07282333e-01| 1.73909457e-20| 6.06553632e-02 | - | 7.89874950e+00| 1.12874675e-01| 6.92089109e-01| 1.00265171e-20| 5.84481320e-02 | - | 7.94161208e+00| 1.03674428e-01| 6.77250667e-01| 5.76127409e-21| 5.63036657e-02 | - | 7.98447467e+00| 9.52432819e-02| 6.62831766e-01| 3.29935093e-21| 5.42212281e-02 | - | 8.02733726e+00| 8.75609151e-02| 6.48894232e-01| 1.88312878e-21| 5.22000327e-02 | - | 8.07019985e+00| 8.06712545e-02| 6.35496499e-01| 1.07120618e-21| 5.02392470e-02 | - | 8.11306244e+00| 7.46689595e-02| 6.22693168e-01| 6.07306110e-22| 4.83379947e-02 | - | 8.15592503e+00| 6.96987135e-02| 6.10534613e-01| 3.43149815e-22| 4.64953600e-02 | - | 8.19878762e+00| 6.59619017e-02| 5.99066618e-01| 1.93241956e-22| 4.47103900e-02 | - | 8.24165020e+00| 6.37274462e-02| 5.88330052e-01| 1.08457757e-22| 4.29820985e-02 | - | 8.28451279e+00| 6.33451191e-02| 5.78360590e-01| 6.06682328e-23| 4.13094685e-02 | - | 8.32737538e+00| 6.52611119e-02| 5.69188468e-01| 3.38223367e-23| 3.96914558e-02 | - | 8.37023797e+00| 7.00377283e-02| 5.60838278e-01| 1.87926233e-23| 3.81269920e-02 | - | 8.41310056e+00| 7.83825587e-02| 5.53328811e-01| 1.04066931e-23| 3.66149870e-02 | - | 8.45596315e+00| 9.11978325e-02| 5.46672932e-01| 5.74353960e-24| 3.51543323e-02 | - | 8.49882574e+00| 1.09667217e-01| 5.40877505e-01| 3.15927935e-24| 3.37439036e-02 | - | 8.54168832e+00| 1.35402255e-01| 5.35943349e-01| 1.73196047e-24| 3.23825634e-02 | - | 8.58455091e+00| 1.70667663e-01| 5.31865242e-01| 9.46301344e-25| 3.10691641e-02 | - | 8.62741350e+00| 2.18684405e-01| 5.28631964e-01| 5.15302768e-25| 2.98025499e-02 | - | 8.67027609e+00| 2.83962218e-01| 5.26226370e-01| 2.79664299e-25| 2.85815596e-02 | - | 8.71313868e+00| 3.72537495e-01| 5.24625516e-01| 1.51270109e-25| 2.74050286e-02 | - | 8.75600127e+00| 4.91904413e-01| 5.23800813e-01| 8.15475181e-26| 2.62717917e-02 | - | 8.79886386e+00| 6.50369849e-01| 5.23718222e-01| 4.38136981e-26| 2.51806847e-02 | - | 8.84172644e+00| 8.55599280e-01| 5.24338488e-01| 2.34612210e-26| 2.41305465e-02 | - | 8.88458903e+00| 1.11230936e+00| 5.25617402e-01| 1.25208222e-26| 2.31202212e-02 | - | 8.92745162e+00| 1.41940973e+00| 5.27506110e-01| 6.65972996e-27| 2.21485599e-02 | - | 8.97031421e+00| 1.76731530e+00| 5.29951445e-01| 3.53038386e-27| 2.12144220e-02 | - | 9.01317680e+00| 2.13645695e+00| 5.32896295e-01| 1.86521446e-27| 2.03166773e-02 | - | 9.05603939e+00| 2.49799597e+00| 5.36280008e-01| 9.82148493e-28| 1.94542074e-02 | - | 9.09890198e+00| 2.81726268e+00| 5.40038812e-01| 5.15426890e-28| 1.86259068e-02 | - | 9.14176456e+00| 3.05956416e+00| 5.44106277e-01| 2.69586739e-28| 1.78306844e-02 | - | 9.18462715e+00| 3.19704499e+00| 5.48413789e-01| 1.40530799e-28| 1.70674646e-02 | - | 9.22748974e+00| 3.21466984e+00| 5.52891051e-01| 7.30106211e-29| 1.63351885e-02 | - | 9.27035233e+00| 3.11347186e+00| 5.57466603e-01| 3.78043788e-29| 1.56328148e-02 | - | 9.31321492e+00| 2.91002461e+00| 5.62068353e-01| 1.95092109e-29| 1.49593208e-02 | - | 9.35607751e+00| 2.63234313e+00| 5.66624118e-01| 1.00341096e-29| 1.43137030e-02 | - | 9.39894010e+00| 2.31357602e+00| 5.71062175e-01| 5.14350909e-30| 1.36949779e-02 | - | 9.44180268e+00| 1.98543880e+00| 5.75311809e-01| 2.62773593e-30| 1.31021827e-02 | - | 9.48466527e+00| 1.67316610e+00| 5.79303861e-01| 1.33796719e-30| 1.25343760e-02 | - | 9.52752786e+00| 1.39298987e+00| 5.82971266e-01| 6.78970248e-31| 1.19906377e-02 | - | 9.57039045e+00| 1.15218156e+00| 5.86249578e-01| 3.43397842e-31| 1.14700701e-02 | - | 9.61325304e+00| 9.50935948e-01| 5.89077477e-01| 1.73095555e-31| 1.09717977e-02 | - | 9.65611563e+00| 7.85053737e-01| 5.91397246e-01| 8.69592537e-32| 1.04949676e-02 | - | 9.69897822e+00| 6.48492237e-01| 5.93155229e-01| 4.35398802e-32| 1.00387497e-02 | - | 9.74184080e+00| 5.35221566e-01| 5.94302248e-01| 2.17270214e-32| 9.60233691e-03 | - | 9.78470339e+00| 4.40231604e-01| 5.94793979e-01| 1.08057444e-32| 9.18494503e-03 | - | 9.82756598e+00| 3.59828204e-01| 5.94591290e-01| 5.35612526e-33| 8.78581282e-03 | - | 9.87042857e+00| 2.91484821e-01| 5.93660530e-01| 2.64599059e-33| 8.40420196e-03 | - | 9.91329116e+00| 2.33507949e-01| 5.91973766e-01| 1.30276896e-33| 8.03939692e-03 | - | 9.95615375e+00| 1.84696178e-01| 5.89508965e-01| 6.39275479e-34| 7.69070483e-03 | - | 9.99901634e+00| 1.44082208e-01| 5.86250122e-01| 3.12644092e-34| 7.35745530e-03 | - | 1.00418789e+01| 1.10778458e-01| 5.82187331e-01| 1.52389113e-34| 7.03900014e-03 | - | 1.00847415e+01| 8.39091168e-02| 5.77316796e-01| 7.40285418e-35| 6.73471313e-03 | - | 1.01276041e+01| 6.25988919e-02| 5.71640784e-01| 3.58414840e-35| 6.44398971e-03 | - | 1.01704667e+01| 4.59907769e-02| 5.65167517e-01| 1.72947508e-35| 6.16624664e-03 | - | 1.02133293e+01| 3.32730407e-02| 5.57911017e-01| 8.31733453e-36| 5.90092165e-03 | - | 1.02561919e+01| 2.37038382e-02| 5.49890883e-01| 3.98653487e-36| 5.64747305e-03 | - | 1.02990545e+01| 1.66281818e-02| 5.41132029e-01| 1.90435759e-36| 5.40537933e-03 | - | 1.03419170e+01| 1.14860627e-02| 5.31664368e-01| 9.06656900e-37| 5.17413871e-03 | - | 1.03847796e+01| 7.81270736e-03| 5.21522452e-01| 4.30208491e-37| 4.95326874e-03 | - | 1.04276422e+01| 5.23289718e-03| 5.10745079e-01| 2.03449450e-37| 4.74230580e-03 | - | 1.04705048e+01| 3.45145583e-03| 4.99374858e-01| 9.58905036e-38| 4.54080468e-03 | - | 1.05133674e+01| 2.24178933e-03| 4.87457755e-01| 4.50439238e-38| 4.34833805e-03 | - | 1.05562300e+01| 1.43396172e-03| 4.75042611e-01| 2.10881444e-38| 4.16449600e-03 | - | 1.05990926e+01| 9.03349121e-04| 4.62180646e-01| 9.83970446e-39| 3.98888556e-03 | - | 1.06419552e+01| 5.60511085e-04| 4.48924955e-01| 4.57580258e-39| 3.82113019e-03 | - | 1.06848178e+01| 3.42588826e-04| 4.35329999e-01| 2.12077229e-39| 3.66086926e-03 | - | 1.07276803e+01| 2.06297466e-04| 4.21451097e-01| 9.79630586e-40| 3.50775759e-03 | - | 1.07705429e+01| 1.22419045e-04| 4.07343930e-01| 4.50995459e-40| 3.36146493e-03 | - | 1.08134055e+01| 7.16122639e-05| 3.93064060e-01| 2.06930039e-40| 3.22167546e-03 | - | 1.08562681e+01| 4.13167818e-05| 3.78666463e-01| 9.46272991e-41| 3.08808732e-03 | - | 1.08991307e+01| 2.35279961e-05| 3.64205090e-01| 4.31271626e-41| 2.96041208e-03 | - | 1.09419933e+01| 1.32382709e-05| 3.49732460e-01| 1.95896585e-41| 2.83837430e-03 | - | 1.09848559e+01| 7.37146075e-06| 3.35299274e-01| 8.86838175e-42| 2.72171103e-03 | - | 1.10277185e+01| 4.07151881e-06| 3.20954079e-01| 4.00132134e-42| 2.61017133e-03 | - | 1.10705811e+01| 2.23813791e-06| 3.06742959e-01| 1.79930181e-42| 2.50351584e-03 | - | 1.11134436e+01| 1.23020444e-06| 2.92709271e-01| 8.06391871e-43| 2.40151631e-03 | - | 1.11563062e+01| 6.80403060e-07| 2.78893418e-01| 3.60188465e-43| 2.30395513e-03 | - | 1.11991688e+01| 3.81686364e-07| 2.65332669e-01| 1.60344843e-43| 2.21062497e-03 | - | 1.12420314e+01| 2.19142973e-07| 2.52061016e-01| 7.11412889e-44| 2.12132825e-03 | - | 1.12848940e+01| 1.29909060e-07| 2.39109074e-01| 3.14579196e-44| 2.03587685e-03 | - | 1.13277566e+01| 8.00303279e-08| 2.26504021e-01| 1.38637208e-44| 1.95409160e-03 | - | 1.13706192e+01| 5.13554409e-08| 2.14269578e-01| 6.08935291e-45| 1.87580195e-03 | - | 1.14134818e+01| 3.42453725e-08| 2.02426019e-01| 2.66565550e-45| 1.80084558e-03 | - | 1.14563443e+01| 2.35879279e-08| 1.90990222e-01| 1.16299657e-45| 1.72906804e-03 | - | 1.14992069e+01| 1.66544748e-08| 1.79975750e-01| 5.05701668e-46| 1.66032238e-03 | - | 1.15420695e+01| 1.19644222e-08| 1.69392954e-01| 2.19155247e-46| 1.59446880e-03 | - | 1.15849321e+01| 8.69119889e-09| 1.59249108e-01| 9.46565987e-47| 1.53137435e-03 | - | 1.16277947e+01| 6.35438134e-09| 1.49548565e-01| 4.07466073e-47| 1.47091259e-03 | - | 1.16706573e+01| 4.66078120e-09| 1.40292924e-01| 1.74812929e-47| 1.41296327e-03 | - | 1.17135199e+01| 3.42212341e-09| 1.31481221e-01| 7.47475876e-48| 1.35741206e-03 | - | 1.17563825e+01| 2.51177785e-09| 1.23110126e-01| 3.18538807e-48| 1.30415027e-03 | - | 1.17992451e+01| 1.84136367e-09| 1.15174149e-01| 1.35291046e-48| 1.25307452e-03 | - | 1.18421076e+01| 1.34754012e-09| 1.07665852e-01| 5.72686959e-49| 1.20408657e-03 | - | 1.18849702e+01| 9.84126165e-10| 1.00576064e-01| 2.41605641e-49| 1.15709296e-03 | - | 1.19278328e+01| 7.17111073e-10| 9.38940922e-02| 1.01587058e-49| 1.11200486e-03 | - | 1.19706954e+01| 5.21317390e-10| 8.76079335e-02| 4.25707433e-50| 1.06873781e-03 | - | 1.20135580e+01| 3.78069554e-10| 8.17044786e-02| 1.77797487e-50| 1.02721148e-03 | - #+end_example - - - - #+BEGIN_SRC gnuplot :var data=dmc-tz-curves :output file :file ../Manuscript/g2-dmc_tz.pdf -reset -set termoption font "Times" -set termoption fontscale 0.6 -set key top left -unset grid -set multiplot - -set origin 0,0 -set size 1,1 -set yrange [0:] -set xrange [-35:] -set ylabel "Frequency" -set xlabel "Error in atomization energy (kcal/mol)" -set style fill transparent solid 0.25 # partial transparency -plot data u 1:(0.):2 w filledcurves notitle ls 1, \ - data u 1:(0.):4 w filledcurves notitle ls 3, \ - data u 1:(0.):5 w filledcurves notitle ls 2,\ - data u 1:2 w l title "DFT" ls 1, \ - data u 1:4 w l title "{/Symbol m}=0.50" ls 3 ,\ - data u 1:5 w l title "{/Symbol m}=1.00" ls 2 - -set origin 0.15,0.25 -unset key -set size 0.5,0.5 -set xrange [-1:1] -set ylabel "" -set xlabel "" -set style fill transparent solid 0.25 # partial transparency -plot data u 1:(0.):2 w filledcurves notitle ls 1, \ - data u 1:(0.):5 w filledcurves notitle ls 2,\ - data u 1:(0.):4 w filledcurves notitle ls 3, \ - data u 1:2 w l title "DFT" ls 1, \ - data u 1:5 w l title "FCI" ls 2 ,\ - data u 1:4 w l title "{/Symbol m}=0.50" ls 3 - -unset multiplot - #+END_SRC - - #+RESULTS: - [[file:../Manuscript/g2-dmc_tz.pdf]] -*** Figure MAD QZ - - #+begin_src python :results output :var dz_ccsdt=dz-ccsdt :var dz_pbe=dz-pbe :var dz_pbe0=dz-pbe0 :var dz_blyp=dz-blyp :var dz_b3lyp=dz-b3lyp :var dz_cipsi_000=dz-cipsi-0.00 :var dz_cipsi_025=dz-cipsi-0.25 :var dz_cipsi_050=dz-cipsi-0.50 :var dz_dmc_000=dz-dmc-0.00 :var dz_dmc_025=dz-dmc-0.25 :var dz_dmc_050=dz-dmc-0.50 :var dz_cipsi_100=dz-cipsi-1.00 :var dz_cipsi_inf=dz-cipsi-inf :var dz_dmc_100=dz-dmc-1.00 :var dz_dmc_inf=dz-dmc-inf :var tz_ccsdt=tz-ccsdt :var tz_pbe=tz-pbe :var tz_pbe0=tz-pbe0 :var tz_blyp=tz-blyp :var tz_b3lyp=tz-b3lyp :var tz_cipsi_000=tz-cipsi-0.00 :var tz_cipsi_025=tz-cipsi-0.25 :var tz_cipsi_050=tz-cipsi-0.50 :var tz_dmc_000=tz-dmc-0.00 :var tz_dmc_025=tz-dmc-0.25 :var tz_dmc_050=tz-dmc-0.50 :var tz_cipsi_100=tz-cipsi-1.00 :var tz_dmc_100=tz-dmc-1.00 :var qz_ccsdt=qz-ccsdt :var qz_pbe=qz-pbe :var qz_pbe0=qz-pbe0 :var qz_blyp=qz-blyp :var qz_b3lyp=qz-b3lyp :var qz_cipsi_000=qz-cipsi-0.00 :var qz_cipsi_025=qz-cipsi-0.25 :var qz_cipsi_050=qz-cipsi-0.50 :var qz_dmc_000=qz-dmc-0.00 :var qz_dmc_025=qz-dmc-0.25 :var qz_dmc_050=qz-dmc-0.50 -tables = [ qz_dmc_000 , qz_dmc_025, qz_dmc_050 ] -import numpy as np - -n=1000 - -# Find xmin, xmax -xmin = 0. -xmax = 0. -for tmp in tables: - data = [ x[6] for x in tmp if x[7] ] - data = np.array(data) - xmin = min(xmin, np.min(data)-2.0) - xmax = max(xmax, np.max(data)+2.0) - -x = np.linspace(xmin, xmax, n) - -# Compute curves -def f(x0,sigma): - return 1./(sigma * np.sqrt(2.*np.pi)) * np.exp( -(x - x0)**2/(2.*sigma*sigma)) - -outputs = [x] -for tmp in tables: - data = [ [ x[6], 2.*x[7] ] for x in tmp if x[7] ] - data = np.array(data) - - y = f(1., 1.) - f(1.,1.) - for a,b in data: - y += f(a,b) - outputs.append(y) - -print("#+NAME: dmc-qz-curves") -for line in np.transpose(np.array(outputs)): - to_print = [ "%15.8e"%(X) for X in list(line) ] - print("| %s |"%("|".join(to_print))) - #+end_src - - #+NAME: dmc-qz-curves - | -1.16671350e+01| 1.06218757e-03| 1.88438935e-13| 1.62303596e-02 | - | -1.16434463e+01| 1.23855899e-03| 2.76015012e-13| 1.70273749e-02 | - | -1.16197576e+01| 1.44158680e-03| 4.03280300e-13| 1.78575739e-02 | - | -1.15960689e+01| 1.67484183e-03| 5.87751401e-13| 1.87219916e-02 | - | -1.15723803e+01| 1.94229863e-03| 8.54462138e-13| 1.96216766e-02 | - | -1.15486916e+01| 2.24836982e-03| 1.23909495e-12| 2.05576898e-02 | - | -1.15250029e+01| 2.59794158e-03| 1.79237589e-12| 2.15311040e-02 | - | -1.15013142e+01| 2.99641038e-03| 2.58622605e-12| 2.25430024e-02 | - | -1.14776255e+01| 3.44972045e-03| 3.72234727e-12| 2.35944776e-02 | - | -1.14539368e+01| 3.96440181e-03| 5.34417236e-12| 2.46866308e-02 | - | -1.14302481e+01| 4.54760848e-03| 7.65345153e-12| 2.58205702e-02 | - | -1.14065595e+01| 5.20715660e-03| 1.09332097e-11| 2.69974098e-02 | - | -1.13828708e+01| 5.95156184e-03| 1.55794328e-11| 2.82182680e-02 | - | -1.13591821e+01| 6.79007573e-03| 2.21446787e-11| 2.94842664e-02 | - | -1.13354934e+01| 7.73272037e-03| 3.13979342e-11| 3.07965282e-02 | - | -1.13118047e+01| 8.79032087e-03| 4.44065347e-11| 3.21561763e-02 | - | -1.12881160e+01| 9.97453492e-03| 6.26479677e-11| 3.35643322e-02 | - | -1.12644273e+01| 1.12978789e-02| 8.81620268e-11| 3.50221139e-02 | - | -1.12407387e+01| 1.27737495e-02| 1.23757295e-10| 3.65306342e-02 | - | -1.12170500e+01| 1.44164410e-02| 1.73290558e-10| 3.80909990e-02 | - | -1.11933613e+01| 1.62411555e-02| 2.42043846e-10| 3.97043054e-02 | - | -1.11696726e+01| 1.82640083e-02| 3.37231740e-10| 4.13716395e-02 | - | -1.11459839e+01| 2.05020248e-02| 4.68682033e-10| 4.30940746e-02 | - | -1.11222952e+01| 2.29731296e-02| 6.49746341e-10| 4.48726690e-02 | - | -1.10986065e+01| 2.56961272e-02| 8.98514888e-10| 4.67084638e-02 | - | -1.10749179e+01| 2.86906728e-02| 1.23943238e-09| 4.86024809e-02 | - | -1.10512292e+01| 3.19772334e-02| 1.70544122e-09| 5.05557207e-02 | - | -1.10275405e+01| 3.55770377e-02| 2.34081595e-09| 5.25691595e-02 | - | -1.10038518e+01| 3.95120156e-02| 3.20490106e-09| 5.46437476e-02 | - | -1.09801631e+01| 4.38047256e-02| 4.37702555e-09| 5.67804067e-02 | - | -1.09564744e+01| 4.84782709e-02| 5.96294623e-09| 5.89800272e-02 | - | -1.09327857e+01| 5.35562030e-02| 8.10327035e-09| 6.12434664e-02 | - | -1.09090971e+01| 5.90624144e-02| 1.09844335e-08| 6.35715455e-02 | - | -1.08854084e+01| 6.50210190e-02| 1.48529656e-08| 6.59650471e-02 | - | -1.08617197e+01| 7.14562215e-02| 2.00339765e-08| 6.84247129e-02 | - | -1.08380310e+01| 7.83921761e-02| 2.69550357e-08| 7.09512411e-02 | - | -1.08143423e+01| 8.58528355e-02| 3.61769321e-08| 7.35452838e-02 | - | -1.07906536e+01| 9.38617904e-02| 4.84331754e-08| 7.62074443e-02 | - | -1.07669649e+01| 1.02442102e-01| 6.46805730e-08| 7.89382748e-02 | - | -1.07432763e+01| 1.11616125e-01| 8.61637934e-08| 8.17382737e-02 | - | -1.07195876e+01| 1.21405332e-01| 1.14497535e-07| 8.46078831e-02 | - | -1.06958989e+01| 1.31830127e-01| 1.51770788e-07| 8.75474863e-02 | - | -1.06722102e+01| 1.42909660e-01| 2.00678717e-07| 9.05574053e-02 | - | -1.06485215e+01| 1.54661643e-01| 2.64688998e-07| 9.36378984e-02 | - | -1.06248328e+01| 1.67102167e-01| 3.48250926e-07| 9.67891576e-02 | - | -1.06011441e+01| 1.80245523e-01| 4.57057535e-07| 1.00011306e-01 | - | -1.05774555e+01| 1.94104027e-01| 5.98373102e-07| 1.03304398e-01 | - | -1.05537668e+01| 2.08687856e-01| 7.81441104e-07| 1.06668411e-01 | - | -1.05300781e+01| 2.24004892e-01| 1.01799080e-06| 1.10103250e-01 | - | -1.05063894e+01| 2.40060579e-01| 1.32286428e-06| 1.13608743e-01 | - | -1.04827007e+01| 2.56857791e-01| 1.71479022e-06| 1.17184636e-01 | - | -1.04590120e+01| 2.74396715e-01| 2.21733555e-06| 1.20830596e-01 | - | -1.04353233e+01| 2.92674754e-01| 2.86007229e-06| 1.24546207e-01 | - | -1.04116347e+01| 3.11686442e-01| 3.68000354e-06| 1.28330965e-01 | - | -1.03879460e+01| 3.31423375e-01| 4.72330047e-06| 1.32184283e-01 | - | -1.03642573e+01| 3.51874172e-01| 6.04741136e-06| 1.36105485e-01 | - | -1.03405686e+01| 3.73024435e-01| 7.72361376e-06| 1.40093804e-01 | - | -1.03168799e+01| 3.94856747e-01| 9.84009278e-06| 1.44148384e-01 | - | -1.02931912e+01| 4.17350670e-01| 1.25056414e-05| 1.48268277e-01 | - | -1.02695025e+01| 4.40482771e-01| 1.58540935e-05| 1.52452441e-01 | - | -1.02458139e+01| 4.64226660e-01| 2.00496166e-05| 1.56699744e-01 | - | -1.02221252e+01| 4.88553037e-01| 2.52930090e-05| 1.61008956e-01 | - | -1.01984365e+01| 5.13429758e-01| 3.18291666e-05| 1.65378755e-01 | - | -1.01747478e+01| 5.38821908e-01| 3.99559040e-05| 1.69807722e-01 | - | -1.01510591e+01| 5.64691878e-01| 5.00343400e-05| 1.74294344e-01 | - | -1.01273704e+01| 5.90999460e-01| 6.25010794e-05| 1.78837015e-01 | - | -1.01036817e+01| 6.17701930e-01| 7.78824510e-05| 1.83434030e-01 | - | -1.00799931e+01| 6.44754147e-01| 9.68110852e-05| 1.88083594e-01 | - | -1.00563044e+01| 6.72108644e-01| 1.20045144e-04| 1.92783815e-01 | - | -1.00326157e+01| 6.99715722e-01| 1.48490545e-04| 1.97532710e-01 | - | -1.00089270e+01| 7.27523538e-01| 1.83226536e-04| 2.02328205e-01 | - | -9.98523832e+00| 7.55478194e-01| 2.25535026e-04| 2.07168133e-01 | - | -9.96154963e+00| 7.83523817e-01| 2.76934065e-04| 2.12050240e-01 | - | -9.93786094e+00| 8.11602639e-01| 3.39215928e-04| 2.16972183e-01 | - | -9.91417226e+00| 8.39655072e-01| 4.14490227e-04| 2.21931534e-01 | - | -9.89048357e+00| 8.67619780e-01| 5.05232524e-04| 2.26925781e-01 | - | -9.86679489e+00| 8.95433754e-01| 6.14338890e-04| 2.31952333e-01 | - | -9.84310620e+00| 9.23032383e-01| 7.45186870e-04| 2.37008517e-01 | - | -9.81941752e+00| 9.50349532e-01| 9.01703266e-04| 2.42091586e-01 | - | -9.79572883e+00| 9.77317629e-01| 1.08843915e-03| 2.47198718e-01 | - | -9.77204015e+00| 1.00386776e+00| 1.31065247e-03| 2.52327024e-01 | - | -9.74835146e+00| 1.02992976e+00| 1.57439846e-03| 2.57473545e-01 | - | -9.72466277e+00| 1.05543239e+00| 1.88662820e-03| 2.62635262e-01 | - | -9.70097409e+00| 1.08030343e+00| 2.25529526e-03| 2.67809094e-01 | - | -9.67728540e+00| 1.10446988e+00| 2.68947053e-03| 2.72991906e-01 | - | -9.65359672e+00| 1.12785816e+00| 3.19946497e-03| 2.78180511e-01 | - | -9.62990803e+00| 1.15039437e+00| 3.79696006e-03| 2.83371675e-01 | - | -9.60621935e+00| 1.17200452e+00| 4.49514513e-03| 2.88562123e-01 | - | -9.58253066e+00| 1.19261487e+00| 5.30886118e-03| 2.93748540e-01 | - | -9.55884197e+00| 1.21215228e+00| 6.25474975e-03| 2.98927580e-01 | - | -9.53515329e+00| 1.23054460e+00| 7.35140582e-03| 3.04095868e-01 | - | -9.51146460e+00| 1.24772107e+00| 8.61953304e-03| 3.09250006e-01 | - | -9.48777592e+00| 1.26361283e+00| 1.00820992e-02| 3.14386580e-01 | - | -9.46408723e+00| 1.27815339e+00| 1.17644901e-02| 3.19502163e-01 | - | -9.44039855e+00| 1.29127919e+00| 1.36946585e-02| 3.24593322e-01 | - | -9.41670986e+00| 1.30293014e+00| 1.59032659e-02| 3.29656623e-01 | - | -9.39302117e+00| 1.31305019e+00| 1.84238136e-02| 3.34688639e-01 | - | -9.36933249e+00| 1.32158796e+00| 2.12927588e-02| 3.39685953e-01 | - | -9.34564380e+00| 1.32849732e+00| 2.45496131e-02| 3.44645165e-01 | - | -9.32195512e+00| 1.33373796e+00| 2.82370176e-02| 3.49562900e-01 | - | -9.29826643e+00| 1.33727604e+00| 3.24007908e-02| 3.54435811e-01 | - | -9.27457775e+00| 1.33908467e+00| 3.70899452e-02| 3.59260588e-01 | - | -9.25088906e+00| 1.33914450e+00| 4.23566667e-02| 3.64033964e-01 | - | -9.22720037e+00| 1.33744417e+00| 4.82562524e-02| 3.68752719e-01 | - | -9.20351169e+00| 1.33398076e+00| 5.48470019e-02| 3.73413691e-01 | - | -9.17982300e+00| 1.32876013e+00| 6.21900579e-02| 3.78013776e-01 | - | -9.15613432e+00| 1.32179726e+00| 7.03491905e-02| 3.82549941e-01 | - | -9.13244563e+00| 1.31311641e+00| 7.93905225e-02| 3.87019226e-01 | - | -9.10875695e+00| 1.30275127e+00| 8.93821909e-02| 3.91418753e-01 | - 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| 2.28550087e+00| 4.64815714e+00| 3.86479548e+00| 5.48236507e+00 | - | 2.30918955e+00| 4.68299821e+00| 3.87245225e+00| 5.07773819e+00 | - | 2.33287824e+00| 4.71357645e+00| 3.88836939e+00| 4.66404402e+00 | - | 2.35656693e+00| 4.73933525e+00| 3.90951598e+00| 4.26581241e+00 | - | 2.38025561e+00| 4.75978012e+00| 3.93336501e+00| 3.90293181e+00 | - | 2.40394430e+00| 4.77448900e+00| 3.95786512e+00| 3.58940929e+00 | - | 2.42763298e+00| 4.78312143e+00| 3.98139093e+00| 3.33324508e+00 | - | 2.45132167e+00| 4.78542611e+00| 4.00268632e+00| 3.13717485e+00 | - | 2.47501035e+00| 4.78124683e+00| 4.02080999e+00| 2.99991418e+00 | - | 2.49869904e+00| 4.77052667e+00| 4.03508839e+00| 2.91753201e+00 | - | 2.52238773e+00| 4.75331025e+00| 4.04507805e+00| 2.88465804e+00 | - | 2.54607641e+00| 4.72974429e+00| 4.05053675e+00| 2.89535263e+00 | - | 2.56976510e+00| 4.70007628e+00| 4.05140248e+00| 2.94359295e+00 | - | 2.59345378e+00| 4.66465150e+00| 4.04777838e+00| 3.02342767e+00 | - | 2.61714247e+00| 4.62390864e+00| 4.03992196e+00| 3.12890931e+00 | - | 2.64083115e+00| 4.57837394e+00| 4.02823736e+00| 3.25392981e+00 | - | 2.66451984e+00| 4.52865433e+00| 4.01326959e+00| 3.39207083e+00 | - | 2.68820853e+00| 4.47542971e+00| 3.99569998e+00| 3.53654839e+00 | - | 2.71189721e+00| 4.41944444e+00| 3.97634242e+00| 3.68029310e+00 | - | 2.73558590e+00| 4.36149851e+00| 3.95613978e+00| 3.81617092e+00 | - | 2.75927458e+00| 4.30243826e+00| 3.93615996e+00| 3.93731995e+00 | - | 2.78296327e+00| 4.24314692e+00| 3.91759083e+00| 4.03755756e+00 | - | 2.80665195e+00| 4.18453501e+00| 3.90173311e+00| 4.11180089e+00 | - | 2.83034064e+00| 4.12753047e+00| 3.88998987e+00| 4.15644175e+00 | - | 2.85402933e+00| 4.07306858e+00| 3.88385124e+00| 4.16962276e+00 | - | 2.87771801e+00| 4.02208139e+00| 3.88487280e+00| 4.15137521e+00 | - | 2.90140670e+00| 3.97548662e+00| 3.89464599e+00| 4.10359696e+00 | - | 2.92509538e+00| 3.93417582e+00| 3.91475933e+00| 4.02986954e+00 | - | 2.94878407e+00| 3.89900151e+00| 3.94674956e+00| 3.93513363e+00 | - | 2.97247275e+00| 3.87076336e+00| 3.99204258e+00| 3.82525890e+00 | - | 2.99616144e+00| 3.85019320e+00| 4.05188516e+00| 3.70655547e+00 | - | 3.01985013e+00| 3.83793906e+00| 4.12726938e+00| 3.58527870e+00 | - | 3.04353881e+00| 3.83454828e+00| 4.21885332e+00| 3.46717623e+00 | - | 3.06722750e+00| 3.84045031e+00| 4.32688242e+00| 3.35711776e+00 | - | 3.09091618e+00| 3.85593936e+00| 4.45111736e+00| 3.25883464e+00 | - | 3.11460487e+00| 3.88115799e+00| 4.59077482e+00| 3.17478153e+00 | - | 3.13829355e+00| 3.91608214e+00| 4.74448767e+00| 3.10611778e+00 | - | 3.16198224e+00| 3.96050865e+00| 4.91029088e+00| 3.05279359e+00 | - | 3.18567092e+00| 4.01404631e+00| 5.08563799e+00| 3.01371749e+00 | - | 3.20935961e+00| 4.07611125e+00| 5.26745155e+00| 2.98697732e+00 | - | 3.23304830e+00| 4.14592759e+00| 5.45220795e+00| 2.97008649e+00 | - | 3.25673698e+00| 4.22253411e+00| 5.63605479e+00| 2.96023022e+00 | - | 3.28042567e+00| 4.30479719e+00| 5.81495552e+00| 2.95449179e+00 | - | 3.30411435e+00| 4.39143039e+00| 5.98485358e+00| 2.95004520e+00 | - | 3.32780304e+00| 4.48102024e+00| 6.14184586e+00| 2.94430656e+00 | - | 3.35149172e+00| 4.57205780e+00| 6.28235390e+00| 2.93504250e+00 | - | 3.37518041e+00| 4.66297483e+00| 6.40328083e+00| 2.92043770e+00 | - | 3.39886910e+00| 4.75218352e+00| 6.50214277e+00| 2.89912645e+00 | - | 3.42255778e+00| 4.83811783e+00| 6.57716523e+00| 2.87019488e+00 | - | 3.44624647e+00| 4.91927506e+00| 6.62733783e+00| 2.83316034e+00 | - | 3.46993515e+00| 4.99425540e+00| 6.65242424e+00| 2.78793453e+00 | - | 3.49362384e+00| 5.06179793e+00| 6.65292769e+00| 2.73477564e+00 | - | 3.51731252e+00| 5.12081124e+00| 6.63001651e+00| 2.67423418e+00 | - | 3.54100121e+00| 5.17039738e+00| 6.58541686e+00| 2.60709581e+00 | - | 3.56468990e+00| 5.20986805e+00| 6.52128253e+00| 2.53432408e+00 | - | 3.58837858e+00| 5.23875251e+00| 6.44005282e+00| 2.45700482e+00 | - | 3.61206727e+00| 5.25679717e+00| 6.34430971e+00| 2.37629394e+00 | - | 3.63575595e+00| 5.26395709e+00| 6.23664483e+00| 2.29336965e+00 | - | 3.65944464e+00| 5.26038045e+00| 6.11954473e+00| 2.20938997e+00 | - | 3.68313332e+00| 5.24638704e+00| 5.99530121e+00| 2.12545637e+00 | - | 3.70682201e+00| 5.22244227e+00| 5.86595099e+00| 2.04258372e+00 | - | 3.73051070e+00| 5.18912848e+00| 5.73324794e+00| 1.96167703e+00 | - | 3.75419938e+00| 5.14711511e+00| 5.59867177e+00| 1.88351488e+00 | - | 3.77788807e+00| 5.09712941e+00| 5.46348111e+00| 1.80873925e+00 | - | 3.80157675e+00| 5.03992912e+00| 5.32882703e+00| 1.73785155e+00 | - | 3.82526544e+00| 4.97627833e+00| 5.19595591e+00| 1.67121404e+00 | - | 3.84895412e+00| 4.90692724e+00| 5.06654301e+00| 1.60905600e+00 | - | 3.87264281e+00| 4.83259640e+00| 4.94320096e+00| 1.55148374e+00 | - | 3.89633150e+00| 4.75396550e+00| 4.83018192e+00| 1.49849356e+00 | - | 3.92002018e+00| 4.67166649e+00| 4.73421639e+00| 1.44998670e+00 | - | 3.94370887e+00| 4.58628059e+00| 4.66529144e+00| 1.40578541e+00 | - | 3.96739755e+00| 4.49833839e+00| 4.63698487e+00| 1.36564938e+00 | - | 3.99108624e+00| 4.40832245e+00| 4.66580923e+00| 1.32929166e+00 | - | 4.01477492e+00| 4.31667125e+00| 4.76900763e+00| 1.29639371e+00 | - | 4.03846361e+00| 4.22378397e+00| 4.96052301e+00| 1.26661896e+00 | - | 4.06215230e+00| 4.13002517e+00| 5.24549768e+00| 1.23962476e+00 | - | 4.08584098e+00| 4.03572896e+00| 5.61453409e+00| 1.21507228e+00 | - | 4.10952967e+00| 3.94120212e+00| 6.03971653e+00| 1.19263464e+00 | - | 4.13321835e+00| 3.84672613e+00| 6.47458073e+00| 1.17200304e+00 | - | 4.15690704e+00| 3.75255790e+00| 6.85945619e+00| 1.15289116e+00 | - | 4.18059572e+00| 3.65892951e+00| 7.13192051e+00| 1.13503800e+00 | - | 4.20428441e+00| 3.56604712e+00| 7.24005063e+00| 1.11820926e+00 | - | 4.22797310e+00| 3.47408933e+00| 7.15464760e+00| 1.10219767e+00 | - | 4.25166178e+00| 3.38320547e+00| 6.87647624e+00| 1.08682238e+00 | - | 4.27535047e+00| 3.29351416e+00| 6.43604395e+00| 1.07192766e+00 | - | 4.29903915e+00| 3.20510238e+00| 5.88599701e+00| 1.05738112e+00 | - | 4.32272784e+00| 3.11802550e+00| 5.28873180e+00| 1.04307166e+00 | - | 4.34641652e+00| 3.03230814e+00| 4.70321633e+00| 1.02890725e+00 | - | 4.37010521e+00| 2.94794637e+00| 4.17478937e+00| 1.01481269e+00 | - | 4.39379389e+00| 2.86491079e+00| 3.73013943e+00| 1.00072741e+00 | - | 4.41748258e+00| 2.78315069e+00| 3.37761026e+00| 9.86603474e-01 | - | 4.44117127e+00| 2.70259904e+00| 3.11133722e+00| 9.72403624e-01 | - | 4.46485995e+00| 2.62317796e+00| 2.91701631e+00| 9.58099663e-01 | - | 4.48854864e+00| 2.54480458e+00| 2.77734058e+00| 9.43670953e-01 | - | 4.51223732e+00| 2.46739686e+00| 2.67592672e+00| 9.29103150e-01 | - | 4.53592601e+00| 2.39087922e+00| 2.59942208e+00| 9.14387128e-01 | - | 4.55961469e+00| 2.31518760e+00| 2.53809805e+00| 8.99518079e-01 | - | 4.58330338e+00| 2.24027387e+00| 2.48549524e+00| 8.84494785e-01 | - | 4.60699207e+00| 2.16610928e+00| 2.43766019e+00| 8.69319022e-01 | - | 4.63068075e+00| 2.09268700e+00| 2.39234599e+00| 8.53995110e-01 | - | 4.65436944e+00| 2.02002356e+00| 2.34836229e+00| 8.38529565e-01 | - | 4.67805812e+00| 1.94815924e+00| 2.30512291e+00| 8.22930868e-01 | - | 4.70174681e+00| 1.87715749e+00| 2.26236538e+00| 8.07209331e-01 | - | 4.72543549e+00| 1.80710337e+00| 2.21999274e+00| 7.91377073e-01 | - | 4.74912418e+00| 1.73810129e+00| 2.17799081e+00| 7.75448100e-01 | - | 4.77281287e+00| 1.67027200e+00| 2.13638738e+00| 7.59438511e-01 | - | 4.79650155e+00| 1.60374913e+00| 2.09523252e+00| 7.43366844e-01 | - | 4.82019024e+00| 1.53867541e+00| 2.05458876e+00| 7.27254598e-01 | - | 4.84387892e+00| 1.47519871e+00| 2.01452556e+00| 7.11126944e-01 | - | 4.86756761e+00| 1.41346805e+00| 1.97511567e+00| 6.95013682e-01 | - | 4.89125629e+00| 1.35362975e+00| 1.93643234e+00| 6.78950475e-01 | - | 4.91494498e+00| 1.29582384e+00| 1.89854688e+00| 6.62980403e-01 | - | 4.93863367e+00| 1.24018075e+00| 1.86152671e+00| 6.47155883e-01 | - | 4.96232235e+00| 1.18681847e+00| 1.82543357e+00| 6.31540972e-01 | - | 4.98601104e+00| 1.13584012e+00| 1.79032208e+00| 6.16214092e-01 | - | 5.00969972e+00| 1.08733212e+00| 1.75623853e+00| 6.01271151e-01 | - | 5.03338841e+00| 1.04136270e+00| 1.72321996e+00| 5.86829050e-01 | - | 5.05707709e+00| 9.97981110e-01| 1.69129348e+00| 5.73029473e-01 | - | 5.08076578e+00| 9.57217125e-01| 1.66047585e+00| 5.60042854e-01 | - | 5.10445447e+00| 9.19081122e-01| 1.63077322e+00| 5.48072330e-01 | - | 5.12814315e+00| 8.83564499e-01| 1.60218118e+00| 5.37357427e-01 | - | 5.15183184e+00| 8.50640462e-01| 1.57468493e+00| 5.28177151e-01 | - | 5.17552052e+00| 8.20265098e-01| 1.54825963e+00| 5.20852113e-01 | - | 5.19920921e+00| 7.92378703e-01| 1.52287089e+00| 5.15745212e-01 | - | 5.22289789e+00| 7.66907276e-01| 1.49847550e+00| 5.13260416e-01 | - | 5.24658658e+00| 7.43764156e-01| 1.47502209e+00| 5.13839118e-01 | - | 5.27027527e+00| 7.22851736e-01| 1.45245204e+00| 5.17953576e-01 | - | 5.29396395e+00| 7.04063205e-01| 1.43070040e+00| 5.26097043e-01 | - | 5.31765264e+00| 6.87284287e-01| 1.40969688e+00| 5.38770252e-01 | - | 5.34134132e+00| 6.72394942e-01| 1.38936685e+00| 5.56464144e-01 | - | 5.36503001e+00| 6.59270990e-01| 1.36963238e+00| 5.79638922e-01 | - | 5.38871869e+00| 6.47785649e-01| 1.35041331e+00| 6.08699791e-01 | - | 5.41240738e+00| 6.37810951e-01| 1.33162825e+00| 6.43970063e-01 | - | 5.43609607e+00| 6.29219050e-01| 1.31319560e+00| 6.85662612e-01 | - | 5.45978475e+00| 6.21883395e-01| 1.29503453e+00| 7.33851002e-01 | - | 5.48347344e+00| 6.15679767e-01| 1.27706586e+00| 7.88441871e-01 | - | 5.50716212e+00| 6.10487196e-01| 1.25921293e+00| 8.49150372e-01 | - | 5.53085081e+00| 6.06188750e-01| 1.24140241e+00| 9.15480597e-01 | - | 5.55453949e+00| 6.02672200e-01| 1.22356499e+00| 9.86712876e-01 | - | 5.57822818e+00| 5.99830589e-01| 1.20563602e+00| 1.06189970e+00 | - | 5.60191686e+00| 5.97562692e-01| 1.18755607e+00| 1.13987170e+00 | - | 5.62560555e+00| 5.95773398e-01| 1.16927138e+00| 1.21925466e+00 | - | 5.64929424e+00| 5.94374016e-01| 1.15073422e+00| 1.29849794e+00 | - | 5.67298292e+00| 5.93282511e-01| 1.13190326e+00| 1.37591396e+00 | - | 5.69667161e+00| 5.92423704e-01| 1.11274366e+00| 1.44972772e+00 | - | 5.72036029e+00| 5.91729417e-01| 1.09322729e+00| 1.51813461e+00 | - | 5.74404898e+00| 5.91138592e-01| 1.07333272e+00| 1.57936382e+00 | - | 5.76773766e+00| 5.90597396e-01| 1.05304521e+00| 1.63174458e+00 | - | 5.79142635e+00| 5.90059294e-01| 1.03235656e+00| 1.67377159e+00 | - | 5.81511504e+00| 5.89485127e-01| 1.01126501e+00| 1.70416624e+00 | - | 5.83880372e+00| 5.88843177e-01| 9.89774962e-01| 1.72193010e+00 | - | 5.86249241e+00| 5.88109231e-01| 9.67896693e-01| 1.72638742e+00 | - | 5.88618109e+00| 5.87266640e-01| 9.45646047e-01| 1.71721443e+00 | - | 5.90986978e+00| 5.86306394e-01| 9.23044050e-01| 1.69445325e+00 | - | 5.93355846e+00| 5.85227197e-01| 9.00116514e-01| 1.65850998e+00 | - | 5.95724715e+00| 5.84035598e-01| 8.76893610e-01| 1.61013674e+00 | - | 5.98093584e+00| 5.82746240e-01| 8.53409423e-01| 1.55039899e+00 | - | 6.00462452e+00| 5.81382406e-01| 8.29701503e-01| 1.48062996e+00 | - | 6.02831321e+00| 5.79977245e-01| 8.05810419e-01| 1.40237502e+00 | - | 6.05200189e+00| 5.78576453e-01| 7.81779312e-01| 1.31732910e+00 | - | 6.07569058e+00| 5.77243881e-01| 7.57653484e-01| 1.22727076e+00 | - | 6.09937926e+00| 5.76072728e-01| 7.33480000e-01| 1.13399642e+00 | - | 6.12306795e+00| 5.75206690e-01| 7.09307340e-01| 1.03925811e+00 | - | 6.14675664e+00| 5.74877826e-01| 6.85185101e-01| 9.44707608e-01 | - | 6.17044532e+00| 5.75470445e-01| 6.61163760e-01| 8.51849350e-01 | - | 6.19413401e+00| 5.77622319e-01| 6.37294520e-01| 7.62003677e-01 | - | 6.21782269e+00| 5.82374045e-01| 6.13629234e-01| 6.76281329e-01 | - | 6.24151138e+00| 5.91372077e-01| 5.90220452e-01| 5.95569311e-01 | - | 6.26520006e+00| 6.07117679e-01| 5.67121570e-01| 5.20527580e-01 | - | 6.28888875e+00| 6.33230852e-01| 5.44387126e-01| 4.51595470e-01 | - | 6.31257744e+00| 6.74665851e-01| 5.22073233e-01| 3.89006319e-01 | - | 6.33626612e+00| 7.37778794e-01| 5.00238176e-01| 3.32808502e-01 | - | 6.35995481e+00| 8.30120579e-01| 4.78943177e-01| 2.82890948e-01 | - | 6.38364349e+00| 9.59827333e-01| 4.58253328e-01| 2.39011248e-01 | - | 6.40733218e+00| 1.13452482e+00| 4.38238699e-01| 2.00824586e-01 | - | 6.43102086e+00| 1.35976342e+00| 4.18975601e-01| 1.67911985e-01 | - | 6.45470955e+00| 1.63715008e+00| 4.00547996e-01| 1.39806612e-01 | - | 6.47839824e+00| 1.96251151e+00| 3.83049015e-01| 1.16017249e-01 | - | 6.50208692e+00| 2.32455469e+00| 3.66582536e-01| 9.60483241e-02 | - | 6.52577561e+00| 2.70452316e+00| 3.51264780e-01| 7.94162180e-02 | - | 6.54946429e+00| 3.07723161e+00| 3.37225820e-01| 6.56618207e-02 | - | 6.57315298e+00| 3.41359088e+00| 3.24610931e-01| 5.43595111e-02 | - | 6.59684166e+00| 3.68436130e+00| 3.13581656e-01| 4.51229053e-02 | - | 6.62053035e+00| 3.86449818e+00| 3.04316476e-01| 3.76078119e-02 | - | 6.64421904e+00| 3.93720426e+00| 2.97010923e-01| 3.15128891e-02 | - | 6.66790772e+00| 3.89678120e+00| 2.91877015e-01| 2.65785077e-02 | - | 6.69159641e+00| 3.74960700e+00| 2.89141846e-01| 2.25843020e-02 | - | 6.71528509e+00| 3.51300346e+00| 2.89045211e-01| 1.93458429e-02 | - | 6.73897378e+00| 3.21226688e+00| 2.91836121e-01| 1.67108069e-02 | - | 6.76266246e+00| 2.87656092e+00| 2.97768134e-01| 1.45549450e-02 | - | 6.78635115e+00| 2.53458715e+00| 3.07093435e-01| 1.27780860e-02 | - | 6.81003983e+00| 2.21090651e+00| 3.20055661e-01| 1.13003459e-02 | - | 6.83372852e+00| 1.92352281e+00| 3.36881537e-01| 1.00586532e-02 | - | 6.85741721e+00| 1.68296064e+00| 3.57771431e-01| 9.00365746e-03 | - | 6.88110589e+00| 1.49270082e+00| 3.82889053e-01| 8.09704496e-03 | - | 6.90479458e+00| 1.35057637e+00| 4.12350572e-01| 7.30925925e-03 | - | 6.92848326e+00| 1.25062844e+00| 4.46213515e-01| 6.61760449e-03 | - | 6.95217195e+00| 1.18496306e+00| 4.84465877e-01| 6.00469554e-03 | - | 6.97586063e+00| 1.14528679e+00| 5.27015952e-01| 5.45721310e-03 | - | 6.99954932e+00| 1.12396702e+00| 5.73683394e-01| 4.96491967e-03 | - | 7.02323801e+00| 1.11460978e+00| 6.24192088e-01| 4.51989337e-03 | - | 7.04692669e+00| 1.11224381e+00| 6.78165352e-01| 4.11593985e-03 | - | 7.07061538e+00| 1.11323988e+00| 7.35123983e-01| 3.74814691e-03 | - | 7.09430406e+00| 1.11509061e+00| 7.94487568e-01| 3.41255147e-03 | - | 7.11799275e+00| 1.11614768e+00| 8.55579392e-01| 3.10589343e-03 | - | 7.14168143e+00| 1.11537711e+00| 9.17635119e-01| 2.82543581e-03 | - | 7.16537012e+00| 1.11216136e+00| 9.79815286e-01| 2.56883447e-03 | - | 7.18905881e+00| 1.10615459e+00| 1.04122145e+00| 2.33404456e-03 | - | 7.21274749e+00| 1.09718494e+00| 1.10091566e+00| 2.11925370e-03 | - | 7.23643618e+00| 1.08519281e+00| 1.15794276e+00| 1.92283443e-03 | - | 7.26012486e+00| 1.07019381e+00| 1.21135477e+00| 1.74331031e-03 | - | 7.28381355e+00| 1.05225745e+00| 1.26023660e+00| 1.57933163e-03 | - | 7.30750223e+00| 1.03149476e+00| 1.30373211e+00| 1.42965774e-03 | - | 7.33119092e+00| 1.00805093e+00| 1.34106949e+00| 1.29314406e-03 | - | 7.35487961e+00| 9.82100142e-01| 1.37158498e+00| 1.16873212e-03 | - | 7.37856829e+00| 9.53841593e-01| 1.39474386e+00| 1.05544181e-03 | - | 7.40225698e+00| 9.23495673e-01| 1.41015793e+00| 9.52365015e-04 | - | 7.42594566e+00| 8.91300267e-01| 1.41759855e+00| 8.58660323e-04 | - | 7.44963435e+00| 8.57506964e-01| 1.41700480e+00| 7.73548326e-04 | - | 7.47332303e+00| 8.22377201e-01| 1.40848625e+00| 6.96307483e-04 | - | 7.49701172e+00| 7.86178406e-01| 1.39232035e+00| 6.26270311e-04 | - | 7.52070041e+00| 7.49180192e-01| 1.36894436e+00| 5.62819867e-04 | - | 7.54438909e+00| 7.11650684e-01| 1.33894230e+00| 5.05386447e-04 | - | 7.56807778e+00| 6.73853034e-01| 1.30302748e+00| 4.53444488e-04 | - | 7.59176646e+00| 6.36042206e-01| 1.26202118e+00| 4.06509635e-04 | - | 7.61545515e+00| 5.98462064e-01| 1.21682860e+00| 3.64135971e-04 | - | 7.63914383e+00| 5.61342819e-01| 1.16841289e+00| 3.25913387e-04 | - | 7.66283252e+00| 5.24898868e-01| 1.11776838e+00| 2.91465104e-04 | - | 7.68652121e+00| 4.89327033e-01| 1.06589396e+00| 2.60445324e-04 | - | 7.71020989e+00| 4.54805239e-01| 1.01376765e+00| 2.32537015e-04 | - | 7.73389858e+00| 4.21491598e-01| 9.62323182e-01| 2.07449815e-04 | - | 7.75758726e+00| 3.89523921e-01| 9.12429218e-01| 1.84918073e-04 | - | 7.78127595e+00| 3.59019612e-01| 8.64871956e-01| 1.64698990e-04 | - | 7.80496463e+00| 3.30075946e-01| 8.20341318e-01| 1.46570888e-04 | - | 7.82865332e+00| 3.02770671e-01| 7.79420992e-01| 1.30331578e-04 | - | 7.85234201e+00| 2.77162916e-01| 7.42582340e-01| 1.15796834e-04 | - | 7.87603069e+00| 2.53294353e-01| 7.10181989e-01| 1.02798976e-04 | - | 7.89971938e+00| 2.31190571e-01| 6.82462865e-01| 9.11855313e-05 | - | 7.92340806e+00| 2.10862622e-01| 6.59558231e-01| 8.08180008e-05 | - | 7.94709675e+00| 1.92308675e-01| 6.41498281e-01| 7.15707052e-05 | - | 7.97078543e+00| 1.75515759e-01| 6.28218766e-01| 6.33297130e-05 | - | 7.99447412e+00| 1.60461537e-01| 6.19571099e-01| 5.59918470e-05 | - | 8.01816280e+00| 1.47116066e-01| 6.15333439e-01| 4.94637625e-05 | - | 8.04185149e+00| 1.35443528e-01| 6.15222243e-01| 4.36610955e-05 | - | 8.06554018e+00| 1.25403881e-01| 6.18903864e-01| 3.85076743e-05 | - | 8.08922886e+00| 1.16954415e-01| 6.26005826e-01| 3.39347931e-05 | - | 8.11291755e+00| 1.10051178e-01| 6.36127471e-01| 2.98805410e-05 | - | 8.13660623e+00| 1.04650276e-01| 6.48849774e-01| 2.62891864e-05 | - | 8.16029492e+00| 1.00709004e-01| 6.63744170e-01| 2.31106087e-05 | - | 8.18398360e+00| 9.81868306e-02| 6.80380318e-01| 2.02997787e-05 | - | 8.20767229e+00| 9.70462057e-02| 6.98332782e-01| 1.78162808e-05 | - | 8.23136098e+00| 9.72532022e-02| 7.17186658e-01| 1.56238761e-05 | - | 8.25504966e+00| 9.87779934e-02| 7.36542215e-01| 1.36901024e-05 | - | 8.27873835e+00| 1.01595167e-01| 7.56018627e-01| 1.19859092e-05 | - | 8.30242703e+00| 1.05683882e-01| 7.75256920e-01| 1.04853242e-05 | - | 8.32611572e+00| 1.11027887e-01| 7.93922230e-01| 9.16515016e-06 | - | 8.34980440e+00| 1.17615388e-01| 8.11705490e-01| 8.00468795e-06 | - | 8.37349309e+00| 1.25438806e-01| 8.28324642e-01| 6.98548584e-06 | - | 8.39718178e+00| 1.34494410e-01| 8.43525460e-01| 6.09111121e-06 | - | 8.42087046e+00| 1.44781858e-01| 8.57082080e-01| 5.30694368e-06 | - | 8.44455915e+00| 1.56303641e-01| 8.68797257e-01| 4.61998784e-06 | - | 8.46824783e+00| 1.69064459e-01| 8.78502440e-01| 4.01870366e-06 | - | 8.49193652e+00| 1.83070529e-01| 8.86057653e-01| 3.49285336e-06 | - | 8.51562520e+00| 1.98328847e-01| 8.91351232e-01| 3.03336310e-06 | - | 8.53931389e+00| 2.14846409e-01| 8.94299406e-01| 2.63219834e-06 | - | 8.56300258e+00| 2.32629402e-01| 8.94845732e-01| 2.28225156e-06 | - | 8.58669126e+00| 2.51682392e-01| 8.92960379e-01| 1.97724129e-06 | - | 8.61037995e+00| 2.72007497e-01| 8.88639258e-01| 1.71162132e-06 | - | 8.63406863e+00| 2.93603572e-01| 8.81902988e-01| 1.48049931e-06 | - | 8.65775732e+00| 3.16465415e-01| 8.72795695e-01| 1.27956376e-06 | - | 8.68144600e+00| 3.40582996e-01| 8.61383646e-01| 1.10501860e-06 | - | 8.70513469e+00| 3.65940730e-01| 8.47753722e-01| 9.53524771e-07 | - | 8.72882338e+00| 3.92516799e-01| 8.32011734e-01| 8.22147893e-07 | - | 8.75251206e+00| 4.20282524e-01| 8.14280602e-01| 7.08311672e-07 | - | 8.77620075e+00| 4.49201812e-01| 7.94698413e-01| 6.09756303e-07 | - | 8.79988943e+00| 4.79230677e-01| 7.73416385e-01| 5.24501433e-07 | - | 8.82357812e+00| 5.10316841e-01| 7.50596769e-01| 4.50813219e-07 | - | 8.84726680e+00| 5.42399425e-01| 7.26410722e-01| 3.87175053e-07 | - | 8.87095549e+00| 5.75408741e-01| 7.01036200e-01| 3.32261565e-07 | - | 8.89464418e+00| 6.09266181e-01| 6.74655908e-01| 2.84915583e-07 | - | 8.91833286e+00| 6.43884217e-01| 6.47455370e-01| 2.44127716e-07 | - | 8.94202155e+00| 6.79166509e-01| 6.19621170e-01| 2.09018289e-07 | - | 8.96571023e+00| 7.15008122e-01| 5.91339432e-01| 1.78821376e-07 | - | 8.98939892e+00| 7.51295866e-01| 5.62794608e-01| 1.52870703e-07 | - | 9.01308760e+00| 7.87908738e-01| 5.34168649e-01| 1.30587207e-07 | - | 9.03677629e+00| 8.24718480e-01| 5.05640632e-01| 1.11468080e-07 | - | 9.06046497e+00| 8.61590246e-01| 4.77386947e-01| 9.50771263e-08 | - | 9.08415366e+00| 8.98383367e-01| 4.49582096e-01| 8.10362731e-08 | - | 9.10784235e+00| 9.34952213e-01| 4.22400205e-01| 6.90181267e-08 | - | 9.13153103e+00| 9.71147151e-01| 3.96017298e-01| 5.87394313e-08 | - | 9.15521972e+00| 1.00681556e+00| 3.70614389e-01| 4.99553388e-08 | - | 9.17890840e+00| 1.04180296e+00| 3.46381378e-01| 4.24543899e-08 | - | 9.20259709e+00| 1.07595411e+00| 3.23521726e-01| 3.60541235e-08 | - | 9.22628577e+00| 1.10911426e+00| 3.02257795e-01| 3.05972397e-08 | - | 9.24997446e+00| 1.14113035e+00| 2.82836658e-01| 2.59482499e-08 | - | 9.27366315e+00| 1.17185224e+00| 2.65536091e-01| 2.19905554e-08 | - | 9.29735183e+00| 1.20113398e+00| 2.50670352e-01| 1.86239015e-08 | - | 9.32104052e+00| 1.22883498e+00| 2.38595217e-01| 1.57621618e-08 | - | 9.34472920e+00| 1.25482127e+00| 2.29711651e-01| 1.33314115e-08 | - | 9.36841789e+00| 1.27896656e+00| 2.24467385e-01| 1.12682537e-08 | - | 9.39210657e+00| 1.30115340e+00| 2.23355594e-01| 9.51836712e-09 | - | 9.41579526e+00| 1.32127414e+00| 2.26909875e-01| 8.03524633e-09 | - | 9.43948395e+00| 1.33923186e+00| 2.35694758e-01| 6.77911139e-09 | - | 9.46317263e+00| 1.35494120e+00| 2.50291098e-01| 5.71596400e-09 | - | 9.48686132e+00| 1.36832904e+00| 2.71275971e-01| 4.81677159e-09 | - | 9.51055000e+00| 1.37933513e+00| 2.99196946e-01| 4.05676284e-09 | - | 9.53423869e+00| 1.38791252e+00| 3.34541072e-01| 3.41481975e-09 | - | 9.55792737e+00| 1.39402793e+00| 3.77699383e-01| 2.87295370e-09 | - | 9.58161606e+00| 1.39766190e+00| 4.28928257e-01| 2.41585425e-09 | - | 9.60530475e+00| 1.39880890e+00| 4.88309504e-01| 2.03050100e-09 | - | 9.62899343e+00| 1.39747722e+00| 5.55711569e-01| 1.70582991e-09 | - | 9.65268212e+00| 1.39368880e+00| 6.30754588e-01| 1.43244692e-09 | - | 9.67637080e+00| 1.38747887e+00| 7.12782307e-01| 1.20238208e-09 | - | 9.70005949e+00| 1.37889550e+00| 8.00843861e-01| 1.00887902e-09 | - | 9.72374817e+00| 1.36799904e+00| 8.93688190e-01| 8.46214491e-10 | - | 9.74743686e+00| 1.35486142e+00| 9.89773346e-01| 7.09544144e-10 | - | 9.77112555e+00| 1.33956541e+00| 1.08729221e+00| 5.94770594e-10 | - | 9.79481423e+00| 1.32220372e+00| 1.18421509e+00| 4.98430825e-10 | - | 9.81850292e+00| 1.30287812e+00| 1.27834850e+00| 4.17600096e-10 | - | 9.84219160e+00| 1.28169840e+00| 1.36740833e+00| 3.49810045e-10 | - | 9.86588029e+00| 1.25878138e+00| 1.44910401e+00| 2.92978935e-10 | - | 9.88956897e+00| 1.23424983e+00| 1.52122976e+00| 2.45352304e-10 | - | 9.91325766e+00| 1.20823137e+00| 1.58175766e+00| 2.05452507e-10 | - | 9.93694635e+00| 1.18085740e+00| 1.62892708e+00| 1.72035856e-10 | - | 9.96063503e+00| 1.15226202e+00| 1.66132504e+00| 1.44056249e-10 | - | 9.98432372e+00| 1.12258095e+00| 1.67795205e+00| 1.20634324e-10 | - | 1.00080124e+01| 1.09195050e+00| 1.67826932e+00| 1.01031328e-10 | - | 1.00317011e+01| 1.06050659e+00| 1.66222401e+00| 8.46269929e-11 | - | 1.00553898e+01| 1.02838381e+00| 1.63025080e+00| 7.09008241e-11 | - | 1.00790785e+01| 9.95714521e-01| 1.58324973e+00| 5.94162864e-11 | - | 1.01027671e+01| 9.62628047e-01| 1.52254175e+00| 4.98074467e-11 | - | 1.01264558e+01| 9.29249930e-01| 1.44980497e+00| 4.17677044e-11 | - | 1.01501445e+01| 8.95701255e-01| 1.36699601e+00| 3.50402886e-11 | - | 1.01738332e+01| 8.62098052e-01| 1.27626123e+00| 2.94102514e-11 | - | 1.01975219e+01| 8.28550789e-01| 1.17984376e+00| 2.46977270e-11 | - | 1.02212106e+01| 7.95163929e-01| 1.07999155e+00| 2.07522604e-11 | - | 1.02448993e+01| 7.62035581e-01| 9.78871806e-01| 1.74480395e-11 | - | 1.02685879e+01| 7.29257221e-01| 8.78496057e-01| 1.46798897e-11 | - | 1.02922766e+01| 6.96913495e-01| 7.80659208e-01| 1.23599103e-11 | - | 1.03159653e+01| 6.65082084e-01| 6.86894647e-01| 1.04146534e-11 | - | 1.03396540e+01| 6.33833650e-01| 5.98446303e-01| 8.78275743e-12 | - | 1.03633427e+01| 6.03231839e-01| 5.16257289e-01| 7.41296472e-12 | - | 1.03870314e+01| 5.73333340e-01| 4.40973799e-01| 6.26246104e-12 | - | 1.04107201e+01| 5.44188006e-01| 3.72962061e-01| 5.29548562e-12 | - | 1.04344087e+01| 5.15839015e-01| 3.12335655e-01| 4.48216841e-12 | - | 1.04580974e+01| 4.88323079e-01| 2.58990193e-01| 3.79755778e-12 | - | 1.04817861e+01| 4.61670683e-01| 2.12642353e-01| 3.22080787e-12 | - | 1.05054748e+01| 4.35906361e-01| 1.72870465e-01| 2.73449973e-12 | - | 1.05291635e+01| 4.11048991e-01| 1.39154203e-01| 2.32407433e-12 | - | 1.05528522e+01| 3.87112118e-01| 1.10911429e-01| 1.97735933e-12 | - | 1.05765409e+01| 3.64104284e-01| 8.75307577e-02| 1.68417403e-12 | - | 1.06002295e+01| 3.42029368e-01| 6.83989589e-02| 1.43599994e-12 | - | 1.06239182e+01| 3.20886941e-01| 5.29227904e-02| 1.22570582e-12 | - | 1.06476069e+01| 3.00672612e-01| 4.05452956e-02| 1.04731857e-12 | - | 1.06712956e+01| 2.81378377e-01| 3.07569156e-02| 8.95831998e-13 | - | 1.06949843e+01| 2.62992964e-01| 2.31020106e-02| 7.67047553e-13 | - | 1.07186730e+01| 2.45502168e-01| 1.71815213e-02| 6.57441409e-13 | - | 1.07423617e+01| 2.28889179e-01| 1.26525623e-02| 5.64053719e-13 | - | 1.07660503e+01| 2.13134892e-01| 9.22572778e-03| 4.84396248e-13 | - | 1.07897390e+01| 1.98218211e-01| 6.66083038e-03| 4.16375349e-13 | - | 1.08134277e+01| 1.84116336e-01| 4.76170061e-03| 3.58227723e-13 | - | 1.08371164e+01| 1.70805028e-01| 3.37056147e-03| 3.08466812e-13 | - | 1.08608051e+01| 1.58258869e-01| 2.36237844e-03| 2.65838071e-13 | - | 1.08844938e+01| 1.46451494e-01| 1.63947384e-03| 2.29281620e-13 | - | 1.09081825e+01| 1.35355816e-01| 1.12659613e-03| 1.97901039e-13 | - | 1.09318711e+01| 1.24944226e-01| 7.66552590e-04| 1.70937305e-13 | - | 1.09555598e+01| 1.15188782e-01| 5.16448590e-04| 1.47746981e-13 | - | 1.09792485e+01| 1.06061381e-01| 3.44528859e-04| 1.27783973e-13 | - | 1.10029372e+01| 9.75339111e-02| 2.27583079e-04| 1.10584257e-13 | - | 1.10266259e+01| 8.95783945e-02| 1.48858418e-04| 9.57530675e-14 | - | 1.10503146e+01| 8.21671119e-02| 9.64117829e-05| 8.29541616e-14 | - | 1.10740033e+01| 7.52727146e-02| 6.18323380e-05| 7.19008021e-14 | - | 1.10976919e+01| 6.88683232e-02| 3.92678816e-05| 6.23481793e-14 | - | 1.11213806e+01| 6.29276137e-02| 2.46947996e-05| 5.40870368e-14 | - | 1.11450693e+01| 5.74248921e-02| 1.53791858e-05| 4.69383031e-14 | - | 1.11687580e+01| 5.23351590e-02| 9.48505122e-06| 4.07485659e-14 | - | 1.11924467e+01| 4.76341623e-02| 5.79362702e-06| 3.53862517e-14 | - | 1.12161354e+01| 4.32984424e-02| 3.50511732e-06| 3.07383974e-14 | - | 1.12398241e+01| 3.93053673e-02| 2.10062255e-06| 2.67079184e-14 | - | 1.12635127e+01| 3.56331604e-02| 1.24727531e-06| 2.32112943e-14 | - | 1.12872014e+01| 3.22609209e-02| 7.33931473e-07| 2.01766057e-14 | - | 1.13108901e+01| 2.91686370e-02| 4.28144096e-07| 1.75418671e-14 | - | 1.13345788e+01| 2.63371936e-02| 2.47746536e-07| 1.52536083e-14 | - | 1.13582675e+01| 2.37483740e-02| 1.42321895e-07| 1.32656669e-14 | - | 1.13819562e+01| 2.13848569e-02| 8.12700914e-08| 1.15381591e-14 | - | 1.14056449e+01| 1.92302083e-02| 4.62182166e-08| 1.00366002e-14 | - | 1.14293335e+01| 1.72688702e-02| 2.62520741e-08| 8.73115338e-15 | - | 1.14530222e+01| 1.54861454e-02| 1.49562580e-08| 7.59598707e-15 | - | 1.14767109e+01| 1.38681786e-02| 8.59869270e-09| 6.60872350e-15 | - | 1.15003996e+01| 1.24019361e-02| 5.03021399e-09| 5.74996640e-15 | - | 1.15240883e+01| 1.10751816e-02| 3.02531593e-09| 5.00289500e-15 | - | 1.15477770e+01| 9.87645149e-03| 1.89172966e-09| 4.35291519e-15 | - | 1.15714657e+01| 8.79502737e-03| 1.24182761e-09| 3.78735923e-15 | - | 1.15951543e+01| 7.82090814e-03| 8.60270234e-10| 3.29522705e-15 | - | 1.16188430e+01| 6.94478050e-03| 6.28213791e-10| 2.86696324e-15 | - | 1.16425317e+01| 6.15798903e-03| 4.80371202e-10| 2.49426460e-15 | - | 1.16662204e+01| 5.45250561e-03| 3.80936923e-10| 2.16991385e-15 | - | 1.16899091e+01| 4.82089877e-03| 3.10221905e-10| 1.88763593e-15 | - | 1.17135978e+01| 4.25630282e-03| 2.57302783e-10| 1.64197368e-15 | - | 1.17372865e+01| 3.75238730e-03| 2.16012756e-10| 1.42818023e-15 | - | 1.17609751e+01| 3.30332668e-03| 1.82770517e-10| 1.24212576e-15 | - | 1.17846638e+01| 2.90377056e-03| 1.55410714e-10| 1.08021669e-15 | - | 1.18083525e+01| 2.54881451e-03| 1.32555533e-10| 9.39325634e-16 | - | 1.18320412e+01| 2.23397166e-03| 1.13276576e-10| 8.16730569e-16 | - | 1.18557299e+01| 1.95514508e-03| 9.69116745e-11| 7.10062055e-16 | - | 1.18794186e+01| 1.70860122e-03| 8.29642007e-11| 6.17257397e-16 | - | 1.19031073e+01| 1.49094417e-03| 7.10463761e-11| 5.36520813e-16 | - | 1.19267959e+01| 1.29909117e-03| 6.08462082e-11| 4.66288816e-16 | - | 1.19504846e+01| 1.13024907e-03| 5.21073041e-11| 4.05200117e-16 | - | 1.19741733e+01| 9.81892028e-04| 4.46158690e-11| 3.52069452e-16 | - | 1.19978620e+01| 8.51740292e-04| 3.81918503e-11| 3.05864809e-16 | - #+end_example - - - - - #+BEGIN_SRC gnuplot :var data=dmc-qz-curves :output file :file ../Manuscript/g2-dmc_qz.pdf -reset -set termoption font "Times" -set termoption fontscale 0.6 -set key top left -unset grid -set multiplot - -set origin 0,0 -set size 1,1 -set yrange [0:] -set xrange [-35:] -set ylabel "Frequency" -set xlabel "Error in atomization energy (kcal/mol)" -set style fill transparent solid 0.25 # partial transparency -plot data u 1:(0.):2 w filledcurves notitle ls 1, \ - data u 1:(0.):4 w filledcurves notitle ls 3, \ - data u 1:(0.):5 w filledcurves notitle ls 2,\ - data u 1:2 w l title "DFT" ls 1, \ - data u 1:4 w l title "{/Symbol m}=0.50" ls 3 ,\ - data u 1:5 w l title "{/Symbol m}=1.00" ls 2 - -set origin 0.15,0.25 -unset key -set size 0.5,0.5 -set xrange [-1:1] -set ylabel "" -set xlabel "" -set style fill transparent solid 0.25 # partial transparency -plot data u 1:(0.):2 w filledcurves notitle ls 1, \ - data u 1:(0.):4 w filledcurves notitle ls 3, \ - data u 1:2 w l title "DFT" ls 1, \ - data u 1:4 w l title "{/Symbol m}=0.50" ls 3 - -unset multiplot - #+END_SRC - - #+RESULTS: - [[file:../Manuscript/g2-dmc_qz.pdf]] -