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Emmanuel Giner 2019-11-03 19:45:20 +01:00
parent 04abfcd4c4
commit d4f363ce15
69 changed files with 986 additions and 2803 deletions
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5
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@ -13,6 +13,7 @@ Database file #1: srDFT_SCNotes.bib
Database file #2: srDFT_SC.bib
Warning--I didn't find a database entry for "exicted"
Warning--I didn't find a database entry for "kato"
Warning--I didn't find a database entry for "h10_prx"
control{REVTEX41Control}, control.key{N/A}, control.author{N/A}, control.editor{N/A}, control.title{N/A}, control.pages{N/A}, control.year{N/A}, control.eprint{N/A},
control{aip41Control}, control.key{N/A}, control.author{N/A}, control.editor{N/A}, control.title{}, control.pages{0}, control.year{N/A}, control.eprint{N/A},
Warning--jnrlst (dependency: not reversed) set 1
@ -28,7 +29,7 @@ Control: production of eprint (0) enabled
Warning--missing journal in CafAplGinScem-arxiv-16
You've used 86 entries,
5918 wiz_defined-function locations,
2213 strings with 32220 characters,
2214 strings with 32227 characters,
and the built_in function-call counts, 91087 in all, are:
= -- 5760
> -- 3038
@ -67,4 +68,4 @@ warning$ -- 2
while$ -- 337
width$ -- 0
write$ -- 736
(There were 4 warnings)
(There were 5 warnings)

9
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@ -16,7 +16,8 @@
\BOOKMARK [3][-]{section*.16}{Definition of the protocol to design functionals}{section*.15}% 16
\BOOKMARK [3][-]{section*.17}{Definition of functionals with good formal properties}{section*.15}% 17
\BOOKMARK [1][-]{section*.18}{Results}{section*.2}% 18
\BOOKMARK [2][-]{section*.19}{Dissociation of F2, N2}{section*.18}% 19
\BOOKMARK [3][-]{section*.20}{Computational details}{section*.19}% 20
\BOOKMARK [2][-]{section*.21}{Dissociation of H10}{section*.18}% 21
\BOOKMARK [1][-]{section*.22}{Conclusion}{section*.2}% 22
\BOOKMARK [2][-]{section*.19}{Computational details}{section*.18}% 19
\BOOKMARK [2][-]{section*.20}{Dissociation of equally distant H10 chains}{section*.18}% 20
\BOOKMARK [2][-]{section*.21}{Dissociation of F2, N2}{section*.18}% 21
\BOOKMARK [2][-]{section*.22}{Dissociation of H10}{section*.18}% 22
\BOOKMARK [1][-]{section*.23}{Conclusion}{section*.2}% 23

23
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@ -578,14 +578,23 @@ iii) and the PBE-ot-$0{\zeta}$ where no spin polarization is used and which ther
\section{Results}
\label{sec:results}
\subsection{Computational details}
All near FCI energies are obtained using the converged CIPSI energies together with the extrapolation scheme for the perturbative correction of Umrigar \textit{et. al.}
(see Refs \onlinecite{HolUmrSha-JCP-17, SceGarCafLoo-JCTC-18, LooSceBloGarCafJac-JCTC-18, SceBenJacCafLoo-JCP-18, LooBogSceCafJac-JCTC-19, QP2} for more details) using the Quantum Package software\cite{QP2}. These near FCI energies, whose error with respect to actual FCI energy is estimated to be below 0.1 mH, define in a given basis set the quantity $\efci$ of equation \eqref{eq:e0approx}.
Regarding the basis set correction, we use minimal valence CASSCF wave functions obtained with GAMESS-US software\cite{gamess} to obtain the wave functions $\psibasis$ used to determine all density related quantities (such as the total densities, different spin polarizations and on-top pair densities) together with $\murpsi$. These calculations correspond to a CASSCF(2,2) containing the bonding and anti-bonding $\sigma$ orbitals for F$_2$ and a CASSCF(6,6) containing the bonding and anti-bonding $\sigma$, $\pi_x$ and $\pi_y$ orbitals for N$_2$.
Regarding the H$_{10}$ linear chains, the CASSCF contains ten electrons and the 10 orbitals needed to correctly dissociate into 10 hydrogen atoms in their 1s state.
These energy contribution correspond to approximations of $\efuncbasisFCI$ in equation \eqref{eq:e0approx}.
In a given basis set, to compute the approximation of the exact ground state energy using equation \eqref{eq:e0approx}, one needs both an approximation to the FCI energy $\efci$ and an approximation to the basis set correction $\efuncbasisFCI$.
In the case of the F$_2$ and N$_2$ molecules, the approximation to the FCI energies are obtained using converged frozen-core CIPSI calculations and the extrapolation scheme for the perturbative correction of Umrigar \textit{et. al.}
(see Refs \onlinecite{HolUmrSha-JCP-17, SceGarCafLoo-JCTC-18, LooSceBloGarCafJac-JCTC-18, SceBenJacCafLoo-JCP-18, LooBogSceCafJac-JCTC-19, QP2} for more details) using the Quantum Package software\cite{QP2}.
For all geometry and basis sets, the error with respect to actual FCI energy are estimated to be below 0.5 mH.
In the case of $H_{10}$, the approximation to $\efci$ are obtained from the data from of Ref\onlinecite{h10_prx} where the authors performed MRCI+Q calculations with a minimal valence active space as reference (see below for the description of the active space).
Regarding the basis set correction, we use minimal valence CASSCF wave functions computed with the GAMESS-US software\cite{gamess} to obtain the wave functions $\psibasis$. Therefore, all all density related quantities (such as the total densities, different spin polarizations and on-top pair densities) together with $\murpsi$ are obtained at minimal valence CASSCF level.
These CASSCF wave functions correspond to active spaces containing two electrons in the bonding and anti-bonding $\sigma$ orbitals and six electrons in the bonding and anti-bonding $\sigma$, $\pi_x$ and $\pi_y$ orbitals for F$_2$ and N$_2$, respectively.
Regarding the H$_{10}$ linear chains, the CASSCF contains ten electrons in the 10 orbitals needed to correctly dissociate into 10 hydrogen atoms in their 1s state.
These energy contributions coming from the basis set correction correspond to approximations of $\efuncbasisFCI$ in equation \eqref{eq:e0approx}.
\subsection{Dissociation of equally distant H$_{10}$ chains}
We report in figures \ref{fig:H10_vdz} and \ref{fig:H10_vdz} (\ref{fig:H10_vtz} and \ref{fig:H10_vtz}) the potential energy curves computed using the cc-pVXZ (X=D,T,Q) basis sets of H$_{10}$, for different levels of computations.
The computation of the atomization energies $D_0$ at each level of theory used here is reported in table \ref{tab:d0}. A general trend that can be observed from these data is that, in a given basis set, the quality of the potential energy surfaces are globally improved by adding the basis-set correction, whatever the level of approximation used for the functional $\efuncbasisFCI$. Also, from the
\subsection{Dissociation of F$_2$, N$_2$}
We report in figures \ref{fig:N2_avdz} and \ref{fig:N2_avdz} (\ref{fig:N2_avtz} and \ref{fig:N2_avtz}) the potential energy curves computed using the aug-cc-pVDZ (aug-cc-pVTZ) basis sets of F$_2$ and N$_2$, respectively, for different levels of computations. The computation of the atomization energies $D_0$ at each level of theory used here is reported in table \ref{tab:d0}.
We report in figures \ref{fig:N2_avdz} and \ref{fig:N2_avdz} (\ref{fig:N2_avtz} and \ref{fig:N2_avtz}) the potential energy curves computed using the aug-cc-pVDZ (aug-cc-pVTZ) basis sets of F$_2$ and N$_2$, respectively, for different levels of computations. The computation of the atomization energies $D_0$ at each level of theory used here is reported in table \ref{tab:d0}. A general trend that can be observed from these data is that, in a given basis set, the quality of the potential energy surfaces are globally improved by adding the basis-set correction, whatever the level of approximation used for the functional $\efuncbasisFCI$. Also, from the
\subsection{Dissociation of H$_{10}$}
%%%%%%%%%%%%%%%%%%%%%%%%
@ -628,6 +637,8 @@ F$_2$, aug-cc-pvtz & 59.3$/$1.4 & 61.2$/$-0.5
\hline
& \multicolumn{4}{c}{Estimated exact} \\
& \multicolumn{4}{c}{60.7 } \\
\hline
System/basis & MRCI+Q & (MRCI+Q)+$\pbeuegXi$ & (MRCI+Q)+$\pbeontXi$ & (MRCI+Q)+$\pbeontns$ \\
\hline
H$_{10}$, cc-pvdz & 622.1$/$43.3 & 642.6$/$22.8 & 649.2$/$16.2 & 649.5$/$15.9 \\
H$_{10}$, cc-pvtz & 655.2$/$10.2 & 661.9$/$3.5 & 666.0$/$-0.6 & 666.0$/$-0.6 \\

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q 1 0 0 -1 0 216 cm
98.551 180.301 m 101.551 177.301 l S Q
q 1 0 0 -1 0 216 cm
129.148 178.102 m 132.148 178.102 l S Q
q 1 0 0 -1 0 216 cm
130.648 176.602 m 130.648 179.602 l S Q
q 1 0 0 -1 0 216 cm
129.148 176.602 m 132.148 179.602 l S Q
q 1 0 0 -1 0 216 cm
129.148 179.602 m 132.148 176.602 l S Q
q 1 0 0 -1 0 216 cm
159.801 179.699 m 162.801 179.699 l S Q
q 1 0 0 -1 0 216 cm
161.301 178.199 m 161.301 181.199 l S Q
q 1 0 0 -1 0 216 cm
159.801 178.199 m 162.801 181.199 l S Q
q 1 0 0 -1 0 216 cm
159.801 181.199 m 162.801 178.199 l S Q
q 1 0 0 -1 0 216 cm
221.102 182.898 m 224.102 182.898 l S Q
q 1 0 0 -1 0 216 cm
222.602 181.398 m 222.602 184.398 l S Q
q 1 0 0 -1 0 216 cm
221.102 181.398 m 224.102 184.398 l S Q
q 1 0 0 -1 0 216 cm
221.102 184.398 m 224.102 181.398 l S Q
q 1 0 0 -1 0 216 cm
343.648 185.449 m 346.648 185.449 l S Q
q 1 0 0 -1 0 216 cm
345.148 183.949 m 345.148 186.949 l S Q
q 1 0 0 -1 0 216 cm
343.648 183.949 m 346.648 186.949 l S Q
q 1 0 0 -1 0 216 cm
343.648 186.949 m 346.648 183.949 l S Q
q 1 0 0 -1 0 216 cm
321.398 28.398 m 324.398 28.398 l S Q
q 1 0 0 -1 0 216 cm
322.898 26.898 m 322.898 29.898 l S Q
q 1 0 0 -1 0 216 cm
321.398 26.898 m 324.398 29.898 l S Q
q 1 0 0 -1 0 216 cm
321.398 29.898 m 324.398 26.898 l S Q
321.398 28.898 m 322.898 26.898 l 324.398 28.898 l h
321.398 28.898 m S Q
0.901961 0.623529 0 rg
q 1 0 0 -1 0 216 cm
57.148 191.898 m 60.051 187.301 l 62.949 183.051 l 65.852 179.5 l 68.75
@ -810,7 +763,7 @@ q 1 0 0 -1 0 216 cm
343.648 183.949 3 3 re S Q
q 1 0 0 -1 0 216 cm
321.398 36.199 3 3 re S Q
0 g
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
57.148 193.449 m 60.051 188.801 l 62.949 184.5 l 65.852 180.852 l 68.75
178.199 l 71.699 176.852 l 74.602 176.648 l 77.5 177.148 l 80.398 178.051
@ -835,11 +788,13 @@ l 304.398 186.352 l 307.352 186.398 l 310.25 186.398 l 313.148 186.449 l
316.051 186.5 l 318.949 186.551 l 321.898 186.551 l 324.801 186.602 l 327.699
186.602 l 330.602 186.648 l 333.5 186.648 l 336.398 186.699 l 339.352 186.699
l 342.25 186.75 l 345.148 186.75 l S Q
0 g
BT
8 0 0 8 249.5 166 Tm
/f-0-0 1 Tf
(FCI+PBE/avdz)Tj
ET
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
55.648 193.949 m 57.148 191.949 l 58.648 193.949 l h
55.648 193.949 m S Q
@ -867,6 +822,7 @@ q 1 0 0 -1 0 216 cm
q 1 0 0 -1 0 216 cm
321.398 47.5 m 322.898 45.5 l 324.398 47.5 l h
321.398 47.5 m S Q
0 g
q 1 0 0 -1 0 216 cm
38.75 10.75 306.398 187.148 re S Q
Q Q

87
new/F2_avdz/plots/DFT_avdzE_relat.eps
View File

@ -1,6 +1,6 @@
%!PS-Adobe-3.0 EPSF-3.0
%%Creator: cairo 1.14.6 (http://cairographics.org)
%%CreationDate: Thu Oct 31 17:08:35 2019
%%CreationDate: Sun Nov 3 19:19:12 2019
%%Pages: 1
%%DocumentData: Clean7Bit
%%LanguageLevel: 2
@ -656,7 +656,7 @@ q 1 0 0 -1 0 216 cm
321.398 169.449 m 324.398 172.449 l S Q
q 1 0 0 -1 0 216 cm
321.398 172.449 m 324.398 169.449 l S Q
0.337255 0.705882 0.913725 rg
0 g
q 1 0 0 -1 0 216 cm
57.148 70.949 m 60.051 90.699 l 62.949 109.449 l 65.852 126.199 l 68.75
140 l 71.699 150 l 74.602 156.352 l 77.5 159.801 l 80.398 160.949 l 83.301
@ -680,7 +680,6 @@ q 1 0 0 -1 0 216 cm
l 318.949 35.648 l 321.898 35.75 l 324.801 35.852 l 327.699 35.949 l 330.602
36.051 l 333.5 36.148 l 336.398 36.25 l 339.352 36.301 l 342.25 36.398
l 345.148 36.449 l S Q
0 g
BT
8 0 0 8 232.050781 32.722656 Tm
/f-0-0 1 Tf
@ -690,79 +689,33 @@ BT
/f-0-0 1 Tf
(/avdz)Tj
ET
0.337255 0.705882 0.913725 rg
q 1 0 0 -1 0 216 cm
55.648 70.949 m 58.648 70.949 l S Q
55.648 71.449 m 57.148 69.449 l 58.648 71.449 l h
55.648 71.449 m S Q
q 1 0 0 -1 0 216 cm
57.148 69.449 m 57.148 72.449 l S Q
67.898 142.949 m 69.398 140.949 l 70.898 142.949 l h
67.898 142.949 m S Q
q 1 0 0 -1 0 216 cm
55.648 69.449 m 58.648 72.449 l S Q
81.699 161.102 m 83.199 159.102 l 84.699 161.102 l h
81.699 161.102 m S Q
q 1 0 0 -1 0 216 cm
55.648 72.449 m 58.648 69.449 l S Q
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98.551 143.75 m S Q
q 1 0 0 -1 0 216 cm
67.898 142.449 m 70.898 142.449 l S Q
129.148 90.352 m 130.648 88.352 l 132.148 90.352 l h
129.148 90.352 m S Q
q 1 0 0 -1 0 216 cm
69.398 140.949 m 69.398 143.949 l S Q
159.801 56.699 m 161.301 54.699 l 162.801 56.699 l h
159.801 56.699 m S Q
q 1 0 0 -1 0 216 cm
67.898 140.949 m 70.898 143.949 l S Q
221.102 36.801 m 222.602 34.801 l 224.102 36.801 l h
221.102 36.801 m S Q
q 1 0 0 -1 0 216 cm
67.898 143.949 m 70.898 140.949 l S Q
343.648 36.949 m 345.148 34.949 l 346.648 36.949 l h
343.648 36.949 m S Q
q 1 0 0 -1 0 216 cm
81.699 160.602 m 84.699 160.602 l S Q
q 1 0 0 -1 0 216 cm
83.199 159.102 m 83.199 162.102 l S Q
q 1 0 0 -1 0 216 cm
81.699 159.102 m 84.699 162.102 l S Q
q 1 0 0 -1 0 216 cm
81.699 162.102 m 84.699 159.102 l S Q
q 1 0 0 -1 0 216 cm
98.551 143.25 m 101.551 143.25 l S Q
q 1 0 0 -1 0 216 cm
100.051 141.75 m 100.051 144.75 l S Q
q 1 0 0 -1 0 216 cm
98.551 141.75 m 101.551 144.75 l S Q
q 1 0 0 -1 0 216 cm
98.551 144.75 m 101.551 141.75 l S Q
q 1 0 0 -1 0 216 cm
129.148 89.852 m 132.148 89.852 l S Q
q 1 0 0 -1 0 216 cm
130.648 88.352 m 130.648 91.352 l S Q
q 1 0 0 -1 0 216 cm
129.148 88.352 m 132.148 91.352 l S Q
q 1 0 0 -1 0 216 cm
129.148 91.352 m 132.148 88.352 l S Q
q 1 0 0 -1 0 216 cm
159.801 56.199 m 162.801 56.199 l S Q
q 1 0 0 -1 0 216 cm
161.301 54.699 m 161.301 57.699 l S Q
q 1 0 0 -1 0 216 cm
159.801 54.699 m 162.801 57.699 l S Q
q 1 0 0 -1 0 216 cm
159.801 57.699 m 162.801 54.699 l S Q
q 1 0 0 -1 0 216 cm
221.102 36.301 m 224.102 36.301 l S Q
q 1 0 0 -1 0 216 cm
222.602 34.801 m 222.602 37.801 l S Q
q 1 0 0 -1 0 216 cm
221.102 34.801 m 224.102 37.801 l S Q
q 1 0 0 -1 0 216 cm
221.102 37.801 m 224.102 34.801 l S Q
q 1 0 0 -1 0 216 cm
343.648 36.449 m 346.648 36.449 l S Q
q 1 0 0 -1 0 216 cm
345.148 34.949 m 345.148 37.949 l S Q
q 1 0 0 -1 0 216 cm
343.648 34.949 m 346.648 37.949 l S Q
q 1 0 0 -1 0 216 cm
343.648 37.949 m 346.648 34.949 l S Q
q 1 0 0 -1 0 216 cm
321.398 180.25 m 324.398 180.25 l S Q
q 1 0 0 -1 0 216 cm
322.898 178.75 m 322.898 181.75 l S Q
q 1 0 0 -1 0 216 cm
321.398 178.75 m 324.398 181.75 l S Q
q 1 0 0 -1 0 216 cm
321.398 181.75 m 324.398 178.75 l S Q
321.398 180.75 m 322.898 178.75 l 324.398 180.75 l h
321.398 180.75 m S Q
0.898039 0.117647 0.0627451 rg
q 1 0 0 -1 0 216 cm
57.148 55.199 m 60.051 85.199 l 62.949 113.5 l 65.852 138.301 l 68.75 157.852

70
new/F2_avdz/plots/DFT_avdzE_relat_zoom.eps
View File

@ -1,6 +1,6 @@
%!PS-Adobe-3.0 EPSF-3.0
%%Creator: cairo 1.14.6 (http://cairographics.org)
%%CreationDate: Thu Oct 31 17:08:35 2019
%%CreationDate: Sun Nov 3 19:19:12 2019
%%Pages: 1
%%DocumentData: Clean7Bit
%%LanguageLevel: 2
@ -605,7 +605,7 @@ q 1 0 0 -1 0 216 cm
146.199 17.602 m 149.199 20.602 l S Q
q 1 0 0 -1 0 216 cm
146.199 20.602 m 149.199 17.602 l S Q
0 g
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
43.852 121.25 m 46.898 125.25 l 49.949 128.898 l 53 132.25 l 56 135.352
l 59.051 138.102 l 62.102 140.602 l 65.148 142.801 l 68.199 144.801 l 71.25
@ -628,6 +628,7 @@ l 253.852 83.648 l 256.898 81.602 l 263 77.602 l 266 75.551 l 269.051 73.551
45.602 l 314.699 43.699 l 317.75 41.801 l 320.801 39.898 l 323.852 38.051
l 326.898 36.148 l 329.949 34.352 l 333 32.5 l 336 30.699 l 342.102 27.199
l 345.148 25.449 l S Q
0 g
BT
8 0 0 8 51.417969 184.575 Tm
/f-0-0 1 Tf
@ -640,21 +641,17 @@ BT
0.271973 -0.6 Td
(/avdz)Tj
ET
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
42.352 121.75 m 43.852 119.75 l 45.352 121.75 l h
42.352 121.75 m S Q
42.352 119.75 3 3 re S Q
q 1 0 0 -1 0 216 cm
110.148 152.898 m 111.648 150.898 l 113.148 152.898 l h
110.148 152.898 m S Q
110.148 150.898 3 3 re S Q
q 1 0 0 -1 0 216 cm
193 121.148 m 194.5 119.148 l 196 121.148 l h
193 121.148 m S Q
193 119.148 3 3 re S Q
q 1 0 0 -1 0 216 cm
343.648 25.949 m 345.148 23.949 l 346.648 25.949 l h
343.648 25.949 m S Q
343.648 23.949 3 3 re S Q
q 1 0 0 -1 0 216 cm
146.199 28.898 m 147.699 26.898 l 149.199 28.898 l h
146.199 28.898 m S Q
146.199 26.898 3 3 re S Q
0.901961 0.623529 0 rg
q 1 0 0 -1 0 216 cm
43.852 121.449 m 46.898 125.449 l 49.949 129.148 l 53 132.551 l 56 135.648
@ -701,7 +698,7 @@ q 1 0 0 -1 0 216 cm
343.648 25.5 3 3 re S Q
q 1 0 0 -1 0 216 cm
146.199 36.199 3 3 re S Q
0.337255 0.705882 0.913725 rg
0 g
q 1 0 0 -1 0 216 cm
43.852 120.148 m 46.898 124.199 l 49.949 127.898 l 53 131.301 l 56 134.398
l 59.051 137.25 l 62.102 139.801 l 65.148 142.051 l 68.199 144.102 l 71.25
@ -724,7 +721,6 @@ l 226.449 102.449 l 229.5 100.5 l 232.551 98.602 l 235.602 96.648 l 238.648
l 305.602 50.648 l 308.648 48.699 l 311.648 46.801 l 314.699 44.852 l 317.75
42.949 l 320.801 41.051 l 323.852 39.199 l 326.898 37.352 l 333 33.648
l 336 31.852 l 342.102 28.352 l 345.148 26.602 l S Q
0 g
BT
8 0 0 8 56.851562 165.972656 Tm
/f-0-0 1 Tf
@ -734,47 +730,21 @@ BT
/f-0-0 1 Tf
(/avdz)Tj
ET
0.337255 0.705882 0.913725 rg
q 1 0 0 -1 0 216 cm
42.352 120.148 m 45.352 120.148 l S Q
42.352 120.648 m 43.852 118.648 l 45.352 120.648 l h
42.352 120.648 m S Q
q 1 0 0 -1 0 216 cm
43.852 118.648 m 43.852 121.648 l S Q
110.148 152.898 m 111.648 150.898 l 113.148 152.898 l h
110.148 152.898 m S Q
q 1 0 0 -1 0 216 cm
42.352 118.648 m 45.352 121.648 l S Q
193 122 m 194.5 120 l 196 122 l h
193 122 m S Q
q 1 0 0 -1 0 216 cm
42.352 121.648 m 45.352 118.648 l S Q
343.648 27.102 m 345.148 25.102 l 346.648 27.102 l h
343.648 27.102 m S Q
q 1 0 0 -1 0 216 cm
110.148 152.398 m 113.148 152.398 l S Q
q 1 0 0 -1 0 216 cm
111.648 150.898 m 111.648 153.898 l S Q
q 1 0 0 -1 0 216 cm
110.148 150.898 m 113.148 153.898 l S Q
q 1 0 0 -1 0 216 cm
110.148 153.898 m 113.148 150.898 l S Q
q 1 0 0 -1 0 216 cm
193 121.5 m 196 121.5 l S Q
q 1 0 0 -1 0 216 cm
194.5 120 m 194.5 123 l S Q
q 1 0 0 -1 0 216 cm
193 120 m 196 123 l S Q
q 1 0 0 -1 0 216 cm
193 123 m 196 120 l S Q
q 1 0 0 -1 0 216 cm
343.648 26.602 m 346.648 26.602 l S Q
q 1 0 0 -1 0 216 cm
345.148 25.102 m 345.148 28.102 l S Q
q 1 0 0 -1 0 216 cm
343.648 25.102 m 346.648 28.102 l S Q
q 1 0 0 -1 0 216 cm
343.648 28.102 m 346.648 25.102 l S Q
q 1 0 0 -1 0 216 cm
146.199 47 m 149.199 47 l S Q
q 1 0 0 -1 0 216 cm
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q 1 0 0 -1 0 216 cm
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146.199 47.5 m S Q
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10
new/F2_avdz/plots/plot.sh
View File

@ -11,7 +11,7 @@ cat << EOF > pouet.gp
set xrange [:7]
set key bottom
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
set terminal eps enhanced linewidth 3
set output "${OUT}.eps"
@ -28,9 +28,9 @@ cat << EOF > pouet.gp
set xrange [2.5:3.5]
set key left
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 ps 0.5 title "${WF}+PBE-UEG~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 0.5 title "${WF}+PBE-UEG~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "${WF}+PBEot~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
set terminal eps enhanced linewidth 3
set output "${OUT}.eps"
@ -49,9 +49,9 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
cat << EOF > pouet.gp
set xrange [:7]
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "${WF}+PBEot{/Symbol z}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "${WF}+PBEot{/Symbol z}/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "${WF}+PBEot/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 ps 0.5 title "${WF}+PBE/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 0.5 title "${WF}+PBE/$BASIS"
set terminal eps enhanced linewidth 3
set output "${OUT}.eps"
replot

4
new/F2_avdz/plots/pouet.gp
View File

@ -1,8 +1,8 @@
set xrange [:7]
plot 'data_DFT_avdzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "FCI/avdz"
replot 'data_DFT_avdzE_error' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "FCI+PBEot{/Symbol z}/avdz"
replot 'data_DFT_avdzE_error' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "FCI+PBEot{/Symbol z}/avdz"
replot 'data_DFT_avdzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "FCI+PBEot/avdz"
replot 'data_DFT_avdzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 ps 0.5 title "FCI+PBE/avdz"
replot 'data_DFT_avdzE_error' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 0.5 title "FCI+PBE/avdz"
set terminal eps enhanced linewidth 3
set output "DFT_avdzE_error.eps"
replot

92
new/F2_avtz/plots/DFT_avtzE_error.eps
View File

@ -1,6 +1,6 @@
%!PS-Adobe-3.0 EPSF-3.0
%%Creator: cairo 1.14.6 (http://cairographics.org)
%%CreationDate: Thu Oct 31 17:09:06 2019
%%CreationDate: Sun Nov 3 19:19:14 2019
%%Pages: 1
%%DocumentData: Clean7Bit
%%LanguageLevel: 2
@ -672,7 +672,7 @@ q 1 0 0 -1 0 216 cm
321.398 17.602 m 324.398 20.602 l S Q
q 1 0 0 -1 0 216 cm
321.398 20.602 m 324.398 17.602 l S Q
0.337255 0.705882 0.913725 rg
0 g
q 1 0 0 -1 0 216 cm
57.148 187.551 m 60.051 179.852 l 62.949 172.602 l 65.852 166.352 l 68.75
161.449 l 71.699 158.398 l 74.602 156.898 l 77.5 156.551 l 80.398 156.75
@ -697,7 +697,6 @@ l 301.5 155.398 l 304.398 155.5 l 307.352 155.602 l 310.25 155.699 l 313.148
155.75 l 316.051 155.852 l 318.949 155.949 l 321.898 156 l 324.801 156.102
l 327.699 156.148 l 330.602 156.199 l 333.5 156.301 l 336.398 156.352 l
339.352 156.398 l 342.25 156.5 l 345.148 156.551 l S Q
0 g
BT
8 0 0 8 239.082031 184.574219 Tm
/f-0-0 1 Tf
@ -707,79 +706,33 @@ BT
/f-0-0 1 Tf
(/avtz)Tj
ET
0.337255 0.705882 0.913725 rg
q 1 0 0 -1 0 216 cm
55.648 187.551 m 58.648 187.551 l S Q
55.648 188.051 m 57.148 186.051 l 58.648 188.051 l h
55.648 188.051 m S Q
q 1 0 0 -1 0 216 cm
57.148 186.051 m 57.148 189.051 l S Q
67.898 161.148 m 69.398 159.148 l 70.898 161.148 l h
67.898 161.148 m S Q
q 1 0 0 -1 0 216 cm
55.648 186.051 m 58.648 189.051 l S Q
81.699 157.5 m 83.199 155.5 l 84.699 157.5 l h
81.699 157.5 m S Q
q 1 0 0 -1 0 216 cm
55.648 189.051 m 58.648 186.051 l S Q
98.551 154.352 m 100.051 152.352 l 101.551 154.352 l h
98.551 154.352 m S Q
q 1 0 0 -1 0 216 cm
67.898 160.648 m 70.898 160.648 l S Q
129.148 148.398 m 130.648 146.398 l 132.148 148.398 l h
129.148 148.398 m S Q
q 1 0 0 -1 0 216 cm
69.398 159.148 m 69.398 162.148 l S Q
159.801 150.051 m 161.301 148.051 l 162.801 150.051 l h
159.801 150.051 m S Q
q 1 0 0 -1 0 216 cm
67.898 159.148 m 70.898 162.148 l S Q
221.102 153.25 m 222.602 151.25 l 224.102 153.25 l h
221.102 153.25 m S Q
q 1 0 0 -1 0 216 cm
67.898 162.148 m 70.898 159.148 l S Q
343.648 157.051 m 345.148 155.051 l 346.648 157.051 l h
343.648 157.051 m S Q
q 1 0 0 -1 0 216 cm
81.699 157 m 84.699 157 l S Q
q 1 0 0 -1 0 216 cm
83.199 155.5 m 83.199 158.5 l S Q
q 1 0 0 -1 0 216 cm
81.699 155.5 m 84.699 158.5 l S Q
q 1 0 0 -1 0 216 cm
81.699 158.5 m 84.699 155.5 l S Q
q 1 0 0 -1 0 216 cm
98.551 153.852 m 101.551 153.852 l S Q
q 1 0 0 -1 0 216 cm
100.051 152.352 m 100.051 155.352 l S Q
q 1 0 0 -1 0 216 cm
98.551 152.352 m 101.551 155.352 l S Q
q 1 0 0 -1 0 216 cm
98.551 155.352 m 101.551 152.352 l S Q
q 1 0 0 -1 0 216 cm
129.148 147.898 m 132.148 147.898 l S Q
q 1 0 0 -1 0 216 cm
130.648 146.398 m 130.648 149.398 l S Q
q 1 0 0 -1 0 216 cm
129.148 146.398 m 132.148 149.398 l S Q
q 1 0 0 -1 0 216 cm
129.148 149.398 m 132.148 146.398 l S Q
q 1 0 0 -1 0 216 cm
159.801 149.551 m 162.801 149.551 l S Q
q 1 0 0 -1 0 216 cm
161.301 148.051 m 161.301 151.051 l S Q
q 1 0 0 -1 0 216 cm
159.801 148.051 m 162.801 151.051 l S Q
q 1 0 0 -1 0 216 cm
159.801 151.051 m 162.801 148.051 l S Q
q 1 0 0 -1 0 216 cm
221.102 152.75 m 224.102 152.75 l S Q
q 1 0 0 -1 0 216 cm
222.602 151.25 m 222.602 154.25 l S Q
q 1 0 0 -1 0 216 cm
221.102 151.25 m 224.102 154.25 l S Q
q 1 0 0 -1 0 216 cm
221.102 154.25 m 224.102 151.25 l S Q
q 1 0 0 -1 0 216 cm
343.648 156.551 m 346.648 156.551 l S Q
q 1 0 0 -1 0 216 cm
345.148 155.051 m 345.148 158.051 l S Q
q 1 0 0 -1 0 216 cm
343.648 155.051 m 346.648 158.051 l S Q
q 1 0 0 -1 0 216 cm
343.648 158.051 m 346.648 155.051 l S Q
q 1 0 0 -1 0 216 cm
321.398 28.398 m 324.398 28.398 l S Q
q 1 0 0 -1 0 216 cm
322.898 26.898 m 322.898 29.898 l S Q
q 1 0 0 -1 0 216 cm
321.398 26.898 m 324.398 29.898 l S Q
q 1 0 0 -1 0 216 cm
321.398 29.898 m 324.398 26.898 l S Q
321.398 28.898 m 322.898 26.898 l 324.398 28.898 l h
321.398 28.898 m S Q
0.901961 0.623529 0 rg
q 1 0 0 -1 0 216 cm
57.148 187.551 m 60.051 179.852 l 62.949 172.602 l 65.852 166.352 l 68.75
@ -830,7 +783,7 @@ q 1 0 0 -1 0 216 cm
343.648 155.051 3 3 re S Q
q 1 0 0 -1 0 216 cm
321.398 36.199 3 3 re S Q
0 g
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
57.148 175.551 m 60.051 167.852 l 62.949 160.602 l 65.852 154.301 l 68.75
149.398 l 71.699 146.352 l 74.602 144.852 l 77.5 144.5 l 80.398 144.699
@ -856,11 +809,13 @@ l 222.949 141.25 l 225.852 141.352 l 228.801 141.449 l 231.699 141.551 l
321.898 144.551 l 324.801 144.602 l 327.699 144.699 l 330.602 144.75 l 333.5
144.852 l 336.398 144.898 l 339.352 144.949 l 342.25 145 l 345.148 145.102
l S Q
0 g
BT
8 0 0 8 251.441406 166 Tm
/f-0-0 1 Tf
(FCI+PBE/avtz)Tj
ET
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
55.648 176.051 m 57.148 174.051 l 58.648 176.051 l h
55.648 176.051 m S Q
@ -888,6 +843,7 @@ q 1 0 0 -1 0 216 cm
q 1 0 0 -1 0 216 cm
321.398 47.5 m 322.898 45.5 l 324.398 47.5 l h
321.398 47.5 m S Q
0 g
q 1 0 0 -1 0 216 cm
38.75 10.75 306.398 187.148 re S Q
Q Q

87
new/F2_avtz/plots/DFT_avtzE_relat.eps
View File

@ -1,6 +1,6 @@
%!PS-Adobe-3.0 EPSF-3.0
%%Creator: cairo 1.14.6 (http://cairographics.org)
%%CreationDate: Thu Oct 31 17:09:06 2019
%%CreationDate: Sun Nov 3 19:19:13 2019
%%Pages: 1
%%DocumentData: Clean7Bit
%%LanguageLevel: 2
@ -650,7 +650,7 @@ q 1 0 0 -1 0 216 cm
321.398 169.449 m 324.398 172.449 l S Q
q 1 0 0 -1 0 216 cm
321.398 172.449 m 324.398 169.449 l S Q
0.337255 0.705882 0.913725 rg
0 g
q 1 0 0 -1 0 216 cm
57.148 97.551 m 60.051 117 l 62.949 135.352 l 65.852 151.5 l 68.75 164.352
l 71.699 173 l 74.602 177.699 l 77.5 179.301 l 80.398 178.602 l 83.301
@ -674,7 +674,6 @@ l 150.25 66.949 l 153.148 64.199 l 156.051 61.602 l 158.949 59.25 l 161.852
l 313.148 32.898 l 316.051 33 l 318.949 33.148 l 321.898 33.301 l 324.801
33.398 l 327.699 33.551 l 330.602 33.699 l 333.5 33.801 l 336.398 33.949
l 339.352 34.051 l 342.25 34.199 l 345.148 34.301 l S Q
0 g
BT
8 0 0 8 233.992188 32.722656 Tm
/f-0-0 1 Tf
@ -684,79 +683,33 @@ BT
/f-0-0 1 Tf
(/avtz)Tj
ET
0.337255 0.705882 0.913725 rg
q 1 0 0 -1 0 216 cm
55.648 97.551 m 58.648 97.551 l S Q
55.648 98.051 m 57.148 96.051 l 58.648 98.051 l h
55.648 98.051 m S Q
q 1 0 0 -1 0 216 cm
57.148 96.051 m 57.148 99.051 l S Q
67.898 167.051 m 69.398 165.051 l 70.898 167.051 l h
67.898 167.051 m S Q
q 1 0 0 -1 0 216 cm
55.648 96.051 m 58.648 99.051 l S Q
81.699 177.102 m 83.199 175.102 l 84.699 177.102 l h
81.699 177.102 m S Q
q 1 0 0 -1 0 216 cm
55.648 99.051 m 58.648 96.051 l S Q
98.551 153.148 m 100.051 151.148 l 101.551 153.148 l h
98.551 153.148 m S Q
q 1 0 0 -1 0 216 cm
67.898 166.551 m 70.898 166.551 l S Q
129.148 93.051 m 130.648 91.051 l 132.148 93.051 l h
129.148 93.051 m S Q
q 1 0 0 -1 0 216 cm
69.398 165.051 m 69.398 168.051 l S Q
159.801 57.898 m 161.301 55.898 l 162.801 57.898 l h
159.801 57.898 m S Q
q 1 0 0 -1 0 216 cm
67.898 165.051 m 70.898 168.051 l S Q
221.102 35.199 m 222.602 33.199 l 224.102 35.199 l h
221.102 35.199 m S Q
q 1 0 0 -1 0 216 cm
67.898 168.051 m 70.898 165.051 l S Q
343.648 34.801 m 345.148 32.801 l 346.648 34.801 l h
343.648 34.801 m S Q
q 1 0 0 -1 0 216 cm
81.699 176.602 m 84.699 176.602 l S Q
q 1 0 0 -1 0 216 cm
83.199 175.102 m 83.199 178.102 l S Q
q 1 0 0 -1 0 216 cm
81.699 175.102 m 84.699 178.102 l S Q
q 1 0 0 -1 0 216 cm
81.699 178.102 m 84.699 175.102 l S Q
q 1 0 0 -1 0 216 cm
98.551 152.648 m 101.551 152.648 l S Q
q 1 0 0 -1 0 216 cm
100.051 151.148 m 100.051 154.148 l S Q
q 1 0 0 -1 0 216 cm
98.551 151.148 m 101.551 154.148 l S Q
q 1 0 0 -1 0 216 cm
98.551 154.148 m 101.551 151.148 l S Q
q 1 0 0 -1 0 216 cm
129.148 92.551 m 132.148 92.551 l S Q
q 1 0 0 -1 0 216 cm
130.648 91.051 m 130.648 94.051 l S Q
q 1 0 0 -1 0 216 cm
129.148 91.051 m 132.148 94.051 l S Q
q 1 0 0 -1 0 216 cm
129.148 94.051 m 132.148 91.051 l S Q
q 1 0 0 -1 0 216 cm
159.801 57.398 m 162.801 57.398 l S Q
q 1 0 0 -1 0 216 cm
161.301 55.898 m 161.301 58.898 l S Q
q 1 0 0 -1 0 216 cm
159.801 55.898 m 162.801 58.898 l S Q
q 1 0 0 -1 0 216 cm
159.801 58.898 m 162.801 55.898 l S Q
q 1 0 0 -1 0 216 cm
221.102 34.699 m 224.102 34.699 l S Q
q 1 0 0 -1 0 216 cm
222.602 33.199 m 222.602 36.199 l S Q
q 1 0 0 -1 0 216 cm
221.102 33.199 m 224.102 36.199 l S Q
q 1 0 0 -1 0 216 cm
221.102 36.199 m 224.102 33.199 l S Q
q 1 0 0 -1 0 216 cm
343.648 34.301 m 346.648 34.301 l S Q
q 1 0 0 -1 0 216 cm
345.148 32.801 m 345.148 35.801 l S Q
q 1 0 0 -1 0 216 cm
343.648 32.801 m 346.648 35.801 l S Q
q 1 0 0 -1 0 216 cm
343.648 35.801 m 346.648 32.801 l S Q
q 1 0 0 -1 0 216 cm
321.398 180.25 m 324.398 180.25 l S Q
q 1 0 0 -1 0 216 cm
322.898 178.75 m 322.898 181.75 l S Q
q 1 0 0 -1 0 216 cm
321.398 178.75 m 324.398 181.75 l S Q
q 1 0 0 -1 0 216 cm
321.398 181.75 m 324.398 178.75 l S Q
321.398 180.75 m 322.898 178.75 l 324.398 180.75 l h
321.398 180.75 m S Q
0.898039 0.117647 0.0627451 rg
q 1 0 0 -1 0 216 cm
57.148 55.199 m 60.051 85.199 l 62.949 113.5 l 65.852 138.301 l 68.75 157.852

70
new/F2_avtz/plots/DFT_avtzE_relat_zoom.eps
View File

@ -1,6 +1,6 @@
%!PS-Adobe-3.0 EPSF-3.0
%%Creator: cairo 1.14.6 (http://cairographics.org)
%%CreationDate: Thu Oct 31 17:09:06 2019
%%CreationDate: Sun Nov 3 19:19:13 2019
%%Pages: 1
%%DocumentData: Clean7Bit
%%LanguageLevel: 2
@ -599,7 +599,7 @@ q 1 0 0 -1 0 216 cm
146.199 17.602 m 149.199 20.602 l S Q
q 1 0 0 -1 0 216 cm
146.199 20.602 m 149.199 17.602 l S Q
0 g
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
43.852 161.898 m 46.898 165.449 l 49.949 168.648 l 53 171.5 l 56 174.051
l 59.051 176.25 l 62.102 178.199 l 65.148 179.852 l 68.199 181.199 l 71.25
@ -621,6 +621,7 @@ l 290.352 67.75 l 293.398 65.551 l 296.449 63.352 l 299.5 61.199 l 302.551
59 l 305.602 56.852 l 308.648 54.699 l 311.648 52.602 l 317.75 48.398 l
320.801 46.352 l 323.852 44.301 l 326.898 42.301 l 333 38.301 l 336 36.352
l 339.051 34.449 l 342.102 32.551 l 345.148 30.699 l S Q
0 g
BT
8 0 0 8 53.359375 184.575 Tm
/f-0-0 1 Tf
@ -633,21 +634,17 @@ BT
0.271973 -0.6 Td
(/avtz)Tj
ET
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
42.352 162.398 m 43.852 160.398 l 45.352 162.398 l h
42.352 162.398 m S Q
42.352 160.398 3 3 re S Q
q 1 0 0 -1 0 216 cm
110.148 180.148 m 111.648 178.148 l 113.148 180.148 l h
110.148 180.148 m S Q
110.148 178.148 3 3 re S Q
q 1 0 0 -1 0 216 cm
193 137.648 m 194.5 135.648 l 196 137.648 l h
193 137.648 m S Q
193 135.648 3 3 re S Q
q 1 0 0 -1 0 216 cm
343.648 31.199 m 345.148 29.199 l 346.648 31.199 l h
343.648 31.199 m S Q
343.648 29.199 3 3 re S Q
q 1 0 0 -1 0 216 cm
146.199 28.898 m 147.699 26.898 l 149.199 28.898 l h
146.199 28.898 m S Q
146.199 26.898 3 3 re S Q
0.901961 0.623529 0 rg
q 1 0 0 -1 0 216 cm
43.852 163.301 m 46.898 166.852 l 49.949 170.102 l 53 172.949 l 56 175.5
@ -695,7 +692,7 @@ q 1 0 0 -1 0 216 cm
343.648 30 3 3 re S Q
q 1 0 0 -1 0 216 cm
146.199 36.199 3 3 re S Q
0.337255 0.705882 0.913725 rg
0 g
q 1 0 0 -1 0 216 cm
43.852 163 m 46.898 166.551 l 49.949 169.75 l 53 172.648 l 56 175.199 l
59.051 177.398 l 62.102 179.352 l 65.148 180.949 l 68.199 182.352 l 71.25
@ -718,7 +715,6 @@ l 259.949 91.199 l 263 88.898 l 266 86.648 l 269.051 84.398 l 272.102 82.102
53.398 l 314.699 51.301 l 317.75 49.199 l 320.801 47.102 l 323.852 45.051
l 326.898 43.051 l 333 39.051 l 336 37.102 l 339.051 35.199 l 342.102 33.301
l 345.148 31.398 l S Q
0 g
BT
8 0 0 8 58.792969 165.972656 Tm
/f-0-0 1 Tf
@ -728,47 +724,21 @@ BT
/f-0-0 1 Tf
(/avtz)Tj
ET
0.337255 0.705882 0.913725 rg
q 1 0 0 -1 0 216 cm
42.352 163 m 45.352 163 l S Q
42.352 163.5 m 43.852 161.5 l 45.352 163.5 l h
42.352 163.5 m S Q
q 1 0 0 -1 0 216 cm
43.852 161.5 m 43.852 164.5 l S Q
110.148 181.301 m 111.648 179.301 l 113.148 181.301 l h
110.148 181.301 m S Q
q 1 0 0 -1 0 216 cm
42.352 161.5 m 45.352 164.5 l S Q
193 138.75 m 194.5 136.75 l 196 138.75 l h
193 138.75 m S Q
q 1 0 0 -1 0 216 cm
42.352 164.5 m 45.352 161.5 l S Q
343.648 31.898 m 345.148 29.898 l 346.648 31.898 l h
343.648 31.898 m S Q
q 1 0 0 -1 0 216 cm
110.148 180.801 m 113.148 180.801 l S Q
q 1 0 0 -1 0 216 cm
111.648 179.301 m 111.648 182.301 l S Q
q 1 0 0 -1 0 216 cm
110.148 179.301 m 113.148 182.301 l S Q
q 1 0 0 -1 0 216 cm
110.148 182.301 m 113.148 179.301 l S Q
q 1 0 0 -1 0 216 cm
193 138.25 m 196 138.25 l S Q
q 1 0 0 -1 0 216 cm
194.5 136.75 m 194.5 139.75 l S Q
q 1 0 0 -1 0 216 cm
193 136.75 m 196 139.75 l S Q
q 1 0 0 -1 0 216 cm
193 139.75 m 196 136.75 l S Q
q 1 0 0 -1 0 216 cm
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q 1 0 0 -1 0 216 cm
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q 1 0 0 -1 0 216 cm
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q 1 0 0 -1 0 216 cm
343.648 32.898 m 346.648 29.898 l S Q
q 1 0 0 -1 0 216 cm
146.199 47 m 149.199 47 l S Q
q 1 0 0 -1 0 216 cm
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10
new/F2_avtz/plots/plot.sh
View File

@ -11,7 +11,7 @@ cat << EOF > pouet.gp
set xrange [:7]
set key bottom
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
set terminal eps enhanced linewidth 3
set output "${OUT}.eps"
@ -28,9 +28,9 @@ cat << EOF > pouet.gp
set xrange [2.5:3.5]
set key left
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 ps 0.5 title "${WF}+PBE-UEG~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 0.5 title "${WF}+PBE-UEG~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "${WF}+PBEot~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
set terminal eps enhanced linewidth 3
set output "${OUT}.eps"
@ -49,9 +49,9 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
cat << EOF > pouet.gp
set xrange [:7]
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "${WF}+PBEot{/Symbol z}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "${WF}+PBEot{/Symbol z}/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "${WF}+PBEot/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 ps 0.5 title "${WF}+PBE/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 0.5 title "${WF}+PBE/$BASIS"
set terminal eps enhanced linewidth 3
set output "${OUT}.eps"
replot

4
new/F2_avtz/plots/pouet.gp
View File

@ -1,8 +1,8 @@
set xrange [:7]
plot 'data_DFT_avtzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "FCI/avtz"
replot 'data_DFT_avtzE_error' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "FCI+PBEot{/Symbol z}/avtz"
replot 'data_DFT_avtzE_error' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "FCI+PBEot{/Symbol z}/avtz"
replot 'data_DFT_avtzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "FCI+PBEot/avtz"
replot 'data_DFT_avtzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 ps 0.5 title "FCI+PBE/avtz"
replot 'data_DFT_avtzE_error' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 0.5 title "FCI+PBE/avtz"
set terminal eps enhanced linewidth 3
set output "DFT_avtzE_error.eps"
replot

105
new/H10_vdz/plots/DFT_vdzE_error.eps
View File

@ -1,6 +1,6 @@
%!PS-Adobe-3.0 EPSF-3.0
%%Creator: cairo 1.14.6 (http://cairographics.org)
%%CreationDate: Thu Oct 31 17:09:30 2019
%%CreationDate: Sun Nov 3 19:19:17 2019
%%Pages: 1
%%DocumentData: Clean7Bit
%%LanguageLevel: 2
@ -531,7 +531,7 @@ q 1 0 0 -1 0 216 cm
319.898 16.102 m 325.898 22.102 l S Q
q 1 0 0 -1 0 216 cm
319.898 22.102 m 325.898 16.102 l S Q
0.337255 0.705882 0.913725 rg
0 g
q 1 0 0 -1 0 216 cm
38.75 63.199 m 41.449 74.398 l 44.102 85.5 l 46.801 96.25 l 49.5 106.602
l 52.148 116.301 l 54.852 125.301 l 57.551 133.398 l 60.199 140.449 l 62.898
@ -555,101 +555,44 @@ q 1 0 0 -1 0 216 cm
277.449 190.602 l 280.148 190.852 l 282.852 191.102 l 285.5 191.352 l 288.199
191.648 l 290.898 191.949 l 293.551 192.199 l 298.949 192.801 l 301.602
193.102 l 304.301 193.398 l S Q
0 g
BT
8 0 0 8 254.402344 184.597656 Tm
/f-0-0 1 Tf
(FCI+PBE/vdz)Tj
ET
0.337255 0.705882 0.913725 rg
q 1 0 0 -1 0 216 cm
35.75 63.199 m 41.75 63.199 l S Q
35.75 65.199 m 38.75 60.199 l 41.75 65.199 l h
35.75 65.199 m S Q
q 1 0 0 -1 0 216 cm
38.75 60.199 m 38.75 66.199 l S Q
56.199 139.898 m 59.199 134.898 l 62.199 139.898 l h
56.199 139.898 m S Q
q 1 0 0 -1 0 216 cm
35.75 60.199 m 41.75 66.199 l S Q
76.602 170.051 m 79.602 165.051 l 82.602 170.051 l h
76.602 170.051 m S Q
q 1 0 0 -1 0 216 cm
35.75 66.199 m 41.75 60.199 l S Q
97.051 184.398 m 100.051 179.398 l 103.051 184.398 l h
97.051 184.398 m S Q
q 1 0 0 -1 0 216 cm
56.199 137.898 m 62.199 137.898 l S Q
117.449 190.551 m 120.449 185.551 l 123.449 190.551 l h
117.449 190.551 m S Q
q 1 0 0 -1 0 216 cm
59.199 134.898 m 59.199 140.898 l S Q
137.898 192.5 m 140.898 187.5 l 143.898 192.5 l h
137.898 192.5 m S Q
q 1 0 0 -1 0 216 cm
56.199 134.898 m 62.199 140.898 l S Q
178.75 191.699 m 181.75 186.699 l 184.75 191.699 l h
178.75 191.699 m S Q
q 1 0 0 -1 0 216 cm
56.199 140.898 m 62.199 134.898 l S Q
219.602 190.398 m 222.602 185.398 l 225.602 190.398 l h
219.602 190.398 m S Q
q 1 0 0 -1 0 216 cm
76.602 168.051 m 82.602 168.051 l S Q
260.449 191.449 m 263.449 186.449 l 266.449 191.449 l h
260.449 191.449 m S Q
q 1 0 0 -1 0 216 cm
79.602 165.051 m 79.602 171.051 l S Q
301.301 195.398 m 304.301 190.398 l 307.301 195.398 l h
301.301 195.398 m S Q
q 1 0 0 -1 0 216 cm
76.602 165.051 m 82.602 171.051 l S Q
q 1 0 0 -1 0 216 cm
76.602 171.051 m 82.602 165.051 l S Q
q 1 0 0 -1 0 216 cm
97.051 182.398 m 103.051 182.398 l S Q
q 1 0 0 -1 0 216 cm
100.051 179.398 m 100.051 185.398 l S Q
q 1 0 0 -1 0 216 cm
97.051 179.398 m 103.051 185.398 l S Q
q 1 0 0 -1 0 216 cm
97.051 185.398 m 103.051 179.398 l S Q
q 1 0 0 -1 0 216 cm
117.449 188.551 m 123.449 188.551 l S Q
q 1 0 0 -1 0 216 cm
120.449 185.551 m 120.449 191.551 l S Q
q 1 0 0 -1 0 216 cm
117.449 185.551 m 123.449 191.551 l S Q
q 1 0 0 -1 0 216 cm
117.449 191.551 m 123.449 185.551 l S Q
q 1 0 0 -1 0 216 cm
137.898 190.5 m 143.898 190.5 l S Q
q 1 0 0 -1 0 216 cm
140.898 187.5 m 140.898 193.5 l S Q
q 1 0 0 -1 0 216 cm
137.898 187.5 m 143.898 193.5 l S Q
q 1 0 0 -1 0 216 cm
137.898 193.5 m 143.898 187.5 l S Q
q 1 0 0 -1 0 216 cm
178.75 189.699 m 184.75 189.699 l S Q
q 1 0 0 -1 0 216 cm
181.75 186.699 m 181.75 192.699 l S Q
q 1 0 0 -1 0 216 cm
178.75 186.699 m 184.75 192.699 l S Q
q 1 0 0 -1 0 216 cm
178.75 192.699 m 184.75 186.699 l S Q
q 1 0 0 -1 0 216 cm
219.602 188.398 m 225.602 188.398 l S Q
q 1 0 0 -1 0 216 cm
222.602 185.398 m 222.602 191.398 l S Q
q 1 0 0 -1 0 216 cm
219.602 185.398 m 225.602 191.398 l S Q
q 1 0 0 -1 0 216 cm
219.602 191.398 m 225.602 185.398 l S Q
q 1 0 0 -1 0 216 cm
260.449 189.449 m 266.449 189.449 l S Q
q 1 0 0 -1 0 216 cm
263.449 186.449 m 263.449 192.449 l S Q
q 1 0 0 -1 0 216 cm
260.449 186.449 m 266.449 192.449 l S Q
q 1 0 0 -1 0 216 cm
260.449 192.449 m 266.449 186.449 l S Q
q 1 0 0 -1 0 216 cm
301.301 193.398 m 307.301 193.398 l S Q
q 1 0 0 -1 0 216 cm
304.301 190.398 m 304.301 196.398 l S Q
q 1 0 0 -1 0 216 cm
301.301 190.398 m 307.301 196.398 l S Q
q 1 0 0 -1 0 216 cm
301.301 196.398 m 307.301 190.398 l S Q
q 1 0 0 -1 0 216 cm
319.898 28.398 m 325.898 28.398 l S Q
q 1 0 0 -1 0 216 cm
322.898 25.398 m 322.898 31.398 l S Q
q 1 0 0 -1 0 216 cm
319.898 25.398 m 325.898 31.398 l S Q
q 1 0 0 -1 0 216 cm
319.898 31.398 m 325.898 25.398 l S Q
319.898 30.398 m 322.898 25.398 l 325.898 30.398 l h
319.898 30.398 m S Q
0.901961 0.623529 0 rg
q 1 0 0 -1 0 216 cm
38.75 67.852 m 41.449 79.148 l 44.102 90.301 l 46.801 101.199 l 49.5 111.602

96
new/H10_vdz/plots/DFT_vdzE_relat.eps
View File

@ -1,6 +1,6 @@
%!PS-Adobe-3.0 EPSF-3.0
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%%CreationDate: Thu Oct 31 17:09:29 2019
%%CreationDate: Sun Nov 3 19:19:16 2019
%%Pages: 1
%%DocumentData: Clean7Bit
%%LanguageLevel: 2
@ -638,7 +638,7 @@ q 1 0 0 -1 0 216 cm
321.398 169.449 m 324.398 172.449 l S Q
q 1 0 0 -1 0 216 cm
321.398 172.449 m 324.398 169.449 l S Q
0.337255 0.705882 0.913725 rg
0 g
q 1 0 0 -1 0 216 cm
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l 68.25 89.102 l 71.398 101.449 l 74.551 112.25 l 77.699 121.699 l 80.852
@ -662,7 +662,6 @@ l 260.199 98.199 l 263.352 95.852 l 266.5 93.551 l 269.648 91.301 l 272.801
l 316.852 62.352 l 320 60.75 l 323.102 59.199 l 326.25 57.648 l 329.398
56.102 l 332.551 54.602 l 335.699 53.102 l 338.852 51.602 l 342 50.148
l 345.148 48.648 l S Q
0 g
BT
8 0 0 8 210.25 32.722656 Tm
/f-0-0 1 Tf
@ -672,87 +671,36 @@ BT
/f-0-0 1 Tf
(/vdz)Tj
ET
0.337255 0.705882 0.913725 rg
q 1 0 0 -1 0 216 cm
56.102 32.051 m 59.102 32.051 l S Q
56.102 32.551 m 57.602 30.551 l 59.102 32.551 l h
56.102 32.551 m S Q
q 1 0 0 -1 0 216 cm
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56.102 30.551 m 59.102 33.551 l S Q
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56.102 33.551 m 59.102 30.551 l S Q
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80.051 132 m 83.051 132 l S Q
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q 1 0 0 -1 0 216 cm
81.551 130.5 m 81.551 133.5 l S Q
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104.051 173.699 m 107.051 173.699 l S Q
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104.051 172.199 m 107.051 175.199 l S Q
q 1 0 0 -1 0 216 cm
104.051 175.199 m 107.051 172.199 l S Q
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128 184.398 m 131 184.398 l S Q
q 1 0 0 -1 0 216 cm
129.5 182.898 m 129.5 185.898 l S Q
q 1 0 0 -1 0 216 cm
128 182.898 m 131 185.898 l S Q
q 1 0 0 -1 0 216 cm
128 185.898 m 131 182.898 l S Q
q 1 0 0 -1 0 216 cm
151.949 178.398 m 154.949 178.398 l S Q
q 1 0 0 -1 0 216 cm
153.449 176.898 m 153.449 179.898 l S Q
q 1 0 0 -1 0 216 cm
151.949 176.898 m 154.949 179.898 l S Q
q 1 0 0 -1 0 216 cm
151.949 179.898 m 154.949 176.898 l S Q
q 1 0 0 -1 0 216 cm
199.898 145.398 m 202.898 145.398 l S Q
q 1 0 0 -1 0 216 cm
201.398 143.898 m 201.398 146.898 l S Q
q 1 0 0 -1 0 216 cm
199.898 143.898 m 202.898 146.898 l S Q
q 1 0 0 -1 0 216 cm
199.898 146.898 m 202.898 143.898 l S Q
q 1 0 0 -1 0 216 cm
247.801 106.5 m 250.801 106.5 l S Q
q 1 0 0 -1 0 216 cm
249.301 105 m 249.301 108 l S Q
q 1 0 0 -1 0 216 cm
247.801 105 m 250.801 108 l S Q
q 1 0 0 -1 0 216 cm
247.801 108 m 250.801 105 l S Q
q 1 0 0 -1 0 216 cm
295.75 73.102 m 298.75 73.102 l S Q
q 1 0 0 -1 0 216 cm
297.25 71.602 m 297.25 74.602 l S Q
q 1 0 0 -1 0 216 cm
295.75 71.602 m 298.75 74.602 l S Q
q 1 0 0 -1 0 216 cm
295.75 74.602 m 298.75 71.602 l S Q
q 1 0 0 -1 0 216 cm
343.648 48.648 m 346.648 48.648 l S Q
q 1 0 0 -1 0 216 cm
345.148 47.148 m 345.148 50.148 l S Q
q 1 0 0 -1 0 216 cm
343.648 47.148 m 346.648 50.148 l S Q
q 1 0 0 -1 0 216 cm
343.648 50.148 m 346.648 47.148 l S Q
q 1 0 0 -1 0 216 cm
321.398 180.25 m 324.398 180.25 l S Q
q 1 0 0 -1 0 216 cm
322.898 178.75 m 322.898 181.75 l S Q
q 1 0 0 -1 0 216 cm
321.398 178.75 m 324.398 181.75 l S Q
q 1 0 0 -1 0 216 cm
321.398 181.75 m 324.398 178.75 l S Q
321.398 180.75 m 322.898 178.75 l 324.398 180.75 l h
321.398 180.75 m S Q
0.898039 0.117647 0.0627451 rg
q 1 0 0 -1 0 216 cm
51.648 10.75 m 52.551 17.25 l 55.699 38.852 l 58.801 58.148 l 61.949 75.148

67
new/H10_vdz/plots/DFT_vdzE_relat_zoom.eps
View File

@ -1,6 +1,6 @@
%!PS-Adobe-3.0 EPSF-3.0
%%Creator: cairo 1.14.6 (http://cairographics.org)
%%CreationDate: Thu Oct 31 17:09:29 2019
%%CreationDate: Sun Nov 3 19:19:16 2019
%%Pages: 1
%%DocumentData: Clean7Bit
%%LanguageLevel: 2
@ -696,7 +696,7 @@ q 1 0 0 -1 0 216 cm
321.398 150.852 m 324.398 153.852 l S Q
q 1 0 0 -1 0 216 cm
321.398 153.852 m 324.398 150.852 l S Q
0 g
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
38.75 54.051 m 41.852 61.25 l 44.949 68.148 l 48.051 74.75 l 51.148 81.051
l 54.199 87.102 l 57.301 92.852 l 60.398 98.352 l 63.5 103.551 l 66.602
@ -721,6 +721,7 @@ q 1 0 0 -1 0 216 cm
l 314.199 41.75 l 317.301 38.398 l 320.398 35.051 l 323.5 31.699 l 326.602
28.301 l 329.699 24.898 l 332.75 21.5 l 335.852 18.102 l 338.949 14.648
l 342.051 11.199 l 342.5 10.75 l S Q
0 g
BT
8 0 0 8 204.820312 51.325 Tm
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@ -733,18 +734,15 @@ BT
0.271973 -0.6 Td
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ET
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
71.301 118.102 m 72.801 116.102 l 74.301 118.102 l h
71.301 118.102 m S Q
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q 1 0 0 -1 0 216 cm
139.398 159.5 m 140.898 157.5 l 142.398 159.5 l h
139.398 159.5 m S Q
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q 1 0 0 -1 0 216 cm
207.449 136.301 m 208.949 134.301 l 210.449 136.301 l h
207.449 136.301 m S Q
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q 1 0 0 -1 0 216 cm
321.398 162.148 m 322.898 160.148 l 324.398 162.148 l h
321.398 162.148 m S Q
321.398 160.148 3 3 re S Q
0.901961 0.623529 0 rg
q 1 0 0 -1 0 216 cm
38.75 60.75 m 41.852 67.949 l 44.949 74.852 l 48.051 81.5 l 51.148 87.801
@ -794,7 +792,7 @@ q 1 0 0 -1 0 216 cm
343.648 12.75 3 3 re S Q
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l 54.199 94.148 l 57.301 99.898 l 60.398 105.398 l 63.5 110.648 l 66.602
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l 317.301 45.25 l 320.398 41.852 l 323.5 38.5 l 326.602 35.102 l 329.699
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l 345.148 14.5 l S Q
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8 0 0 8 210.25 32.722656 Tm
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@ -829,47 +826,21 @@ BT
/f-0-0 1 Tf
(/vdz)Tj
ET
0.337255 0.705882 0.913725 rg
q 1 0 0 -1 0 216 cm
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71.301 125.148 m 72.801 123.148 l 74.301 125.148 l h
71.301 125.148 m S Q
q 1 0 0 -1 0 216 cm
72.801 123.148 m 72.801 126.148 l S Q
139.398 166.648 m 140.898 164.648 l 142.398 166.648 l h
139.398 166.648 m S Q
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71.301 123.148 m 74.301 126.148 l S Q
207.449 143.398 m 208.949 141.398 l 210.449 143.398 l h
207.449 143.398 m S Q
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71.301 126.148 m 74.301 123.148 l S Q
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139.398 164.648 m 142.398 167.648 l S Q
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8
new/H10_vdz/plots/plot.sh
View File

@ -12,7 +12,7 @@ set yrange [:0]
set xrange [:3.6]
set key bottom right
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "(MRCI+Q)/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "(MRCI+Q)+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "(MRCI+Q)+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
set terminal eps linewidth 3
set output "${OUT}.eps"
@ -32,9 +32,9 @@ set key bottom right
#set yrange [-0.38:-0.2]
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "MRCI+Q/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 ps 0.5 title "(MRCI+Q)+PBE-UEG~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 0.5 title "(MRCI+Q)+PBE-UEG~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "(MRCI+Q)+PBEot~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "(MRCI+Q)+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "(MRCI+Q)+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
set terminal eps linewidth 3
set output "${OUT}.eps"
@ -52,7 +52,7 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1
cat << EOF > pouet.gp
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "${WF}/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 3 , "" using 1:3 w p lt 3 title "${WF}+PBE/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "${WF}+PBE/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "${WF}+PBEot/$BASIS"
set terminal eps linewidth 3
set output "${OUT}.eps"

2
new/H10_vdz/plots/pouet.gp
View File

@ -1,5 +1,5 @@
plot 'data_DFT_vdzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "FCI/vdz"
replot 'data_DFT_vdzE_error' using 1:3 smooth cspline notitle lt 3 , "" using 1:3 w p lt 3 title "FCI+PBE/vdz"
replot 'data_DFT_vdzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "FCI+PBE/vdz"
replot 'data_DFT_vdzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "FCI+PBEot/vdz"
set terminal eps linewidth 3
set output "DFT_vdzE_error.eps"

87
new/H10_vqz/plots/DFT_vqzE_error.eps
View File

@ -1,6 +1,6 @@
%!PS-Adobe-3.0 EPSF-3.0
%%Creator: cairo 1.14.6 (http://cairographics.org)
%%CreationDate: Thu Oct 31 17:10:15 2019
%%CreationDate: Sun Nov 3 19:19:19 2019
%%Pages: 1
%%DocumentData: Clean7Bit
%%LanguageLevel: 2
@ -505,7 +505,7 @@ q 1 0 0 -1 0 216 cm
319.898 16.102 m 325.898 22.102 l S Q
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319.898 22.102 m 325.898 16.102 l S Q
0.337255 0.705882 0.913725 rg
0 g
q 1 0 0 -1 0 216 cm
84 122.801 m 86.25 124.75 l 88.5 126.648 l 90.699 128.5 l 92.949 130.199
l 95.199 131.75 l 97.398 133.102 l 99.648 134.25 l 101.898 135.102 l 104.102
@ -529,85 +529,38 @@ l 200.102 113.602 l 202.301 113.25 l 204.551 112.852 l 206.801 112.5 l 209
278.199 104.75 l 280.449 104.801 l 282.648 104.801 l 284.898 104.852 l
287.102 104.898 l 289.352 104.949 l 291.602 105.051 l 293.801 105.102 l
296.051 105.199 l 298.301 105.301 l 300.5 105.398 l 305 105.602 l S Q
0 g
BT
8 0 0 8 254.402344 184.597656 Tm
/f-0-0 1 Tf
(FCI+PBE/vqz)Tj
ET
0.337255 0.705882 0.913725 rg
q 1 0 0 -1 0 216 cm
81 122.801 m 87 122.801 l S Q
81 124.801 m 84 119.801 l 87 124.801 l h
81 124.801 m S Q
q 1 0 0 -1 0 216 cm
84 119.801 m 84 125.801 l S Q
101.102 137.602 m 104.102 132.602 l 107.102 137.602 l h
101.102 137.602 m S Q
q 1 0 0 -1 0 216 cm
81 119.801 m 87 125.801 l S Q
121.199 132.699 m 124.199 127.699 l 127.199 132.699 l h
121.199 132.699 m S Q
q 1 0 0 -1 0 216 cm
81 125.801 m 87 119.801 l S Q
141.301 128.301 m 144.301 123.301 l 147.301 128.301 l h
141.301 128.301 m S Q
q 1 0 0 -1 0 216 cm
101.102 135.602 m 107.102 135.602 l S Q
181.449 118.699 m 184.449 113.699 l 187.449 118.699 l h
181.449 118.699 m S Q
q 1 0 0 -1 0 216 cm
104.102 132.602 m 104.102 138.602 l S Q
221.648 111.801 m 224.648 106.801 l 227.648 111.801 l h
221.648 111.801 m S Q
q 1 0 0 -1 0 216 cm
101.102 132.602 m 107.102 138.602 l S Q
261.801 107.102 m 264.801 102.102 l 267.801 107.102 l h
261.801 107.102 m S Q
q 1 0 0 -1 0 216 cm
101.102 138.602 m 107.102 132.602 l S Q
302 107.602 m 305 102.602 l 308 107.602 l h
302 107.602 m S Q
q 1 0 0 -1 0 216 cm
121.199 130.699 m 127.199 130.699 l S Q
q 1 0 0 -1 0 216 cm
124.199 127.699 m 124.199 133.699 l S Q
q 1 0 0 -1 0 216 cm
121.199 127.699 m 127.199 133.699 l S Q
q 1 0 0 -1 0 216 cm
121.199 133.699 m 127.199 127.699 l S Q
q 1 0 0 -1 0 216 cm
141.301 126.301 m 147.301 126.301 l S Q
q 1 0 0 -1 0 216 cm
144.301 123.301 m 144.301 129.301 l S Q
q 1 0 0 -1 0 216 cm
141.301 123.301 m 147.301 129.301 l S Q
q 1 0 0 -1 0 216 cm
141.301 129.301 m 147.301 123.301 l S Q
q 1 0 0 -1 0 216 cm
181.449 116.699 m 187.449 116.699 l S Q
q 1 0 0 -1 0 216 cm
184.449 113.699 m 184.449 119.699 l S Q
q 1 0 0 -1 0 216 cm
181.449 113.699 m 187.449 119.699 l S Q
q 1 0 0 -1 0 216 cm
181.449 119.699 m 187.449 113.699 l S Q
q 1 0 0 -1 0 216 cm
221.648 109.801 m 227.648 109.801 l S Q
q 1 0 0 -1 0 216 cm
224.648 106.801 m 224.648 112.801 l S Q
q 1 0 0 -1 0 216 cm
221.648 106.801 m 227.648 112.801 l S Q
q 1 0 0 -1 0 216 cm
221.648 112.801 m 227.648 106.801 l S Q
q 1 0 0 -1 0 216 cm
261.801 105.102 m 267.801 105.102 l S Q
q 1 0 0 -1 0 216 cm
264.801 102.102 m 264.801 108.102 l S Q
q 1 0 0 -1 0 216 cm
261.801 102.102 m 267.801 108.102 l S Q
q 1 0 0 -1 0 216 cm
261.801 108.102 m 267.801 102.102 l S Q
q 1 0 0 -1 0 216 cm
302 105.602 m 308 105.602 l S Q
q 1 0 0 -1 0 216 cm
305 102.602 m 305 108.602 l S Q
q 1 0 0 -1 0 216 cm
302 102.602 m 308 108.602 l S Q
q 1 0 0 -1 0 216 cm
302 108.602 m 308 102.602 l S Q
q 1 0 0 -1 0 216 cm
319.898 28.398 m 325.898 28.398 l S Q
q 1 0 0 -1 0 216 cm
322.898 25.398 m 322.898 31.398 l S Q
q 1 0 0 -1 0 216 cm
319.898 25.398 m 325.898 31.398 l S Q
q 1 0 0 -1 0 216 cm
319.898 31.398 m 325.898 25.398 l S Q
319.898 30.398 m 322.898 25.398 l 325.898 30.398 l h
319.898 30.398 m S Q
0.901961 0.623529 0 rg
q 1 0 0 -1 0 216 cm
84 183.25 m 86.25 184.852 l 88.5 186.449 l 90.699 188 l 92.949 189.398

87
new/H10_vqz/plots/DFT_vqzE_relat.eps
View File

@ -1,6 +1,6 @@
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%%Creator: cairo 1.14.6 (http://cairographics.org)
%%CreationDate: Thu Oct 31 17:10:15 2019
%%CreationDate: Sun Nov 3 19:19:18 2019
%%Pages: 1
%%DocumentData: Clean7Bit
%%LanguageLevel: 2
@ -636,7 +636,7 @@ q 1 0 0 -1 0 216 cm
321.398 169.449 m 324.398 172.449 l S Q
q 1 0 0 -1 0 216 cm
321.398 172.449 m 324.398 169.449 l S Q
0.337255 0.705882 0.913725 rg
0 g
q 1 0 0 -1 0 216 cm
81.551 142.449 m 84.25 147.398 l 86.898 152.25 l 89.551 157 l 92.199 161.602
l 94.898 165.949 l 97.551 170.051 l 100.199 173.801 l 102.852 177.199 l
@ -661,7 +661,6 @@ l 174.75 169.852 l 177.398 168 l 180.102 166.102 l 185.398 162.102 l 188.051
l 321.199 64 l 323.852 62.648 l 326.5 61.301 l 329.199 59.949 l 331.852
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0 g
BT
8 0 0 8 210.25 32.722656 Tm
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@ -671,79 +670,33 @@ BT
/f-0-0 1 Tf
(/vqz)Tj
ET
0.337255 0.705882 0.913725 rg
q 1 0 0 -1 0 216 cm
80.051 142.449 m 83.051 142.449 l S Q
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81.551 140.949 m 81.551 143.949 l S Q
104.051 180.602 m 105.551 178.602 l 107.051 180.602 l h
104.051 180.602 m S Q
q 1 0 0 -1 0 216 cm
80.051 140.949 m 83.051 143.949 l S Q
128 189.449 m 129.5 187.449 l 131 189.449 l h
128 189.449 m S Q
q 1 0 0 -1 0 216 cm
80.051 143.949 m 83.051 140.949 l S Q
151.949 182.852 m 153.449 180.852 l 154.949 182.852 l h
151.949 182.852 m S Q
q 1 0 0 -1 0 216 cm
104.051 180.102 m 107.051 180.102 l S Q
199.898 150 m 201.398 148 l 202.898 150 l h
199.898 150 m S Q
q 1 0 0 -1 0 216 cm
105.551 178.602 m 105.551 181.602 l S Q
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247.801 111.551 m S Q
q 1 0 0 -1 0 216 cm
104.051 178.602 m 107.051 181.602 l S Q
295.75 77.898 m 297.25 75.898 l 298.75 77.898 l h
295.75 77.898 m S Q
q 1 0 0 -1 0 216 cm
104.051 181.602 m 107.051 178.602 l S Q
343.648 52.5 m 345.148 50.5 l 346.648 52.5 l h
343.648 52.5 m S Q
q 1 0 0 -1 0 216 cm
128 188.949 m 131 188.949 l S Q
q 1 0 0 -1 0 216 cm
129.5 187.449 m 129.5 190.449 l S Q
q 1 0 0 -1 0 216 cm
128 187.449 m 131 190.449 l S Q
q 1 0 0 -1 0 216 cm
128 190.449 m 131 187.449 l S Q
q 1 0 0 -1 0 216 cm
151.949 182.352 m 154.949 182.352 l S Q
q 1 0 0 -1 0 216 cm
153.449 180.852 m 153.449 183.852 l S Q
q 1 0 0 -1 0 216 cm
151.949 180.852 m 154.949 183.852 l S Q
q 1 0 0 -1 0 216 cm
151.949 183.852 m 154.949 180.852 l S Q
q 1 0 0 -1 0 216 cm
199.898 149.5 m 202.898 149.5 l S Q
q 1 0 0 -1 0 216 cm
201.398 148 m 201.398 151 l S Q
q 1 0 0 -1 0 216 cm
199.898 148 m 202.898 151 l S Q
q 1 0 0 -1 0 216 cm
199.898 151 m 202.898 148 l S Q
q 1 0 0 -1 0 216 cm
247.801 111.051 m 250.801 111.051 l S Q
q 1 0 0 -1 0 216 cm
249.301 109.551 m 249.301 112.551 l S Q
q 1 0 0 -1 0 216 cm
247.801 109.551 m 250.801 112.551 l S Q
q 1 0 0 -1 0 216 cm
247.801 112.551 m 250.801 109.551 l S Q
q 1 0 0 -1 0 216 cm
295.75 77.398 m 298.75 77.398 l S Q
q 1 0 0 -1 0 216 cm
297.25 75.898 m 297.25 78.898 l S Q
q 1 0 0 -1 0 216 cm
295.75 75.898 m 298.75 78.898 l S Q
q 1 0 0 -1 0 216 cm
295.75 78.898 m 298.75 75.898 l S Q
q 1 0 0 -1 0 216 cm
343.648 52 m 346.648 52 l S Q
q 1 0 0 -1 0 216 cm
345.148 50.5 m 345.148 53.5 l S Q
q 1 0 0 -1 0 216 cm
343.648 50.5 m 346.648 53.5 l S Q
q 1 0 0 -1 0 216 cm
343.648 53.5 m 346.648 50.5 l S Q
q 1 0 0 -1 0 216 cm
321.398 180.25 m 324.398 180.25 l S Q
q 1 0 0 -1 0 216 cm
322.898 178.75 m 322.898 181.75 l S Q
q 1 0 0 -1 0 216 cm
321.398 178.75 m 324.398 181.75 l S Q
q 1 0 0 -1 0 216 cm
321.398 181.75 m 324.398 178.75 l S Q
321.398 180.75 m 322.898 178.75 l 324.398 180.75 l h
321.398 180.75 m S Q
0.898039 0.117647 0.0627451 rg
q 1 0 0 -1 0 216 cm
81.551 142.199 m 84.25 147.102 l 86.898 151.949 l 89.551 156.699 l 92.199

70
new/H10_vqz/plots/DFT_vqzE_relat_zoom.eps
View File

@ -1,6 +1,6 @@
%!PS-Adobe-3.0 EPSF-3.0
%%Creator: cairo 1.14.6 (http://cairographics.org)
%%CreationDate: Thu Oct 31 17:10:15 2019
%%CreationDate: Sun Nov 3 19:19:19 2019
%%Pages: 1
%%DocumentData: Clean7Bit
%%LanguageLevel: 2
@ -702,7 +702,7 @@ q 1 0 0 -1 0 216 cm
321.398 150.852 m 324.398 153.852 l S Q
q 1 0 0 -1 0 216 cm
321.398 153.852 m 324.398 150.852 l S Q
0 g
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
38.75 83.5 m 41.852 90.398 l 44.949 97.102 l 48.051 103.602 l 51.148 109.898
l 54.199 115.949 l 57.301 121.801 l 60.398 127.398 l 63.5 132.699 l 66.602
@ -727,6 +727,7 @@ l 258.5 117.449 l 261.602 114.648 l 264.699 111.801 l 267.801 108.898 l
61.949 l 317.301 58.602 l 320.398 55.301 l 323.5 51.949 l 326.602 48.551
l 329.699 45.199 l 332.75 41.801 l 335.852 38.398 l 338.949 35 l 342.051
31.602 l 345.148 28.199 l S Q
0 g
BT
8 0 0 8 204.820312 51.325 Tm
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@ -739,21 +740,17 @@ BT
0.271973 -0.6 Td
(/vqz)Tj
ET
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
71.301 147.449 m 72.801 145.449 l 74.301 147.449 l h
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q 1 0 0 -1 0 216 cm
139.398 181.852 m 140.898 179.852 l 142.398 181.852 l h
139.398 181.852 m S Q
139.398 179.852 3 3 re S Q
q 1 0 0 -1 0 216 cm
207.449 156.25 m 208.949 154.25 l 210.449 156.25 l h
207.449 156.25 m S Q
207.449 154.25 3 3 re S Q
q 1 0 0 -1 0 216 cm
343.648 28.699 m 345.148 26.699 l 346.648 28.699 l h
343.648 28.699 m S Q
343.648 26.699 3 3 re S Q
q 1 0 0 -1 0 216 cm
321.398 162.148 m 322.898 160.148 l 324.398 162.148 l h
321.398 162.148 m S Q
321.398 160.148 3 3 re S Q
0.901961 0.623529 0 rg
q 1 0 0 -1 0 216 cm
38.75 86.148 m 41.852 93 l 44.949 99.699 l 48.051 106.199 l 51.148 112.5
@ -803,7 +800,7 @@ q 1 0 0 -1 0 216 cm
343.648 28.949 3 3 re S Q
q 1 0 0 -1 0 216 cm
321.398 169.449 3 3 re S Q
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38.75 86.148 m 41.852 93 l 44.949 99.699 l 48.051 106.199 l 51.148 112.5
l 54.199 118.551 l 57.301 124.398 l 60.398 130 l 63.5 135.301 l 66.602
@ -827,7 +824,6 @@ l 230.648 143.051 l 233.75 140.648 l 236.852 138.25 l 239.898 135.75 l 243
74.102 l 308 70.852 l 311.102 67.551 l 314.199 64.25 l 317.301 60.949 l
320.398 57.602 l 323.5 54.25 l 326.602 50.852 l 329.699 47.5 l 332.75 44.102
l 335.852 40.699 l 338.949 37.301 l 342.051 33.898 l 345.148 30.449 l S Q
0 g
BT
8 0 0 8 210.25 32.722656 Tm
/f-0-0 1 Tf
@ -837,47 +833,21 @@ BT
/f-0-0 1 Tf
(/vqz)Tj
ET
0.337255 0.705882 0.913725 rg
q 1 0 0 -1 0 216 cm
71.301 149.5 m 74.301 149.5 l S Q
71.301 150 m 72.801 148 l 74.301 150 l h
71.301 150 m S Q
q 1 0 0 -1 0 216 cm
72.801 148 m 72.801 151 l S Q
139.398 184.301 m 140.898 182.301 l 142.398 184.301 l h
139.398 184.301 m S Q
q 1 0 0 -1 0 216 cm
71.301 148 m 74.301 151 l S Q
207.449 158.699 m 208.949 156.699 l 210.449 158.699 l h
207.449 158.699 m S Q
q 1 0 0 -1 0 216 cm
71.301 151 m 74.301 148 l S Q
343.648 30.949 m 345.148 28.949 l 346.648 30.949 l h
343.648 30.949 m S Q
q 1 0 0 -1 0 216 cm
139.398 183.801 m 142.398 183.801 l S Q
q 1 0 0 -1 0 216 cm
140.898 182.301 m 140.898 185.301 l S Q
q 1 0 0 -1 0 216 cm
139.398 182.301 m 142.398 185.301 l S Q
q 1 0 0 -1 0 216 cm
139.398 185.301 m 142.398 182.301 l S Q
q 1 0 0 -1 0 216 cm
207.449 158.199 m 210.449 158.199 l S Q
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207.449 159.699 m 210.449 156.699 l S Q
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8
new/H10_vqz/plots/plot.sh
View File

@ -12,7 +12,7 @@ set yrange [:0]
set xrange [:3.6]
set key bottom right
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "(MRCI+Q)/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "(MRCI+Q)+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "(MRCI+Q)+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
set terminal eps linewidth 3
set output "${OUT}.eps"
@ -32,9 +32,9 @@ set key bottom right
#set yrange [-0.38:-0.2]
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "MRCI+Q/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 ps 0.5 title "(MRCI+Q)+PBE-UEG~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 0.5 title "(MRCI+Q)+PBE-UEG~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "(MRCI+Q)+PBEot~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "(MRCI+Q)+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "(MRCI+Q)+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
set terminal eps linewidth 3
set output "${OUT}.eps"
@ -52,7 +52,7 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1
cat << EOF > pouet.gp
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "${WF}/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 3 , "" using 1:3 w p lt 3 title "${WF}+PBE/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "${WF}+PBE/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "${WF}+PBEot/$BASIS"
set terminal eps linewidth 3
set output "${OUT}.eps"

2
new/H10_vqz/plots/pouet.gp
View File

@ -1,5 +1,5 @@
plot 'data_DFT_vqzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "FCI/vqz"
replot 'data_DFT_vqzE_error' using 1:3 smooth cspline notitle lt 3 , "" using 1:3 w p lt 3 title "FCI+PBE/vqz"
replot 'data_DFT_vqzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "FCI+PBE/vqz"
replot 'data_DFT_vqzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "FCI+PBEot/vqz"
set terminal eps linewidth 3
set output "DFT_vqzE_error.eps"

96
new/H10_vtz/plots/DFT_vtzE_error.eps
View File

@ -1,6 +1,6 @@
%!PS-Adobe-3.0 EPSF-3.0
%%Creator: cairo 1.14.6 (http://cairographics.org)
%%CreationDate: Thu Oct 31 17:09:55 2019
%%CreationDate: Sun Nov 3 19:19:18 2019
%%Pages: 1
%%DocumentData: Clean7Bit
%%LanguageLevel: 2
@ -518,7 +518,7 @@ q 1 0 0 -1 0 216 cm
319.898 16.102 m 325.898 22.102 l S Q
q 1 0 0 -1 0 216 cm
319.898 22.102 m 325.898 16.102 l S Q
0.337255 0.705882 0.913725 rg
0 g
q 1 0 0 -1 0 216 cm
63.949 125.102 m 66.352 129.199 l 68.801 133.25 l 71.25 137.199 l 73.699
140.949 l 76.102 144.449 l 78.551 147.648 l 81 150.449 l 83.398 152.801
@ -543,93 +543,41 @@ l 263.602 111.949 l 266 112 l 268.449 112.051 l 270.898 112.148 l 273.301
113.102 l 285.5 113.352 l 287.949 113.648 l 290.352 113.898 l 292.801 114.25
l 295.25 114.551 l 297.648 114.852 l 300.102 115.199 l 302.551 115.551
l 305 115.852 l S Q
0 g
BT
8 0 0 8 256.34375 184.597656 Tm
/f-0-0 1 Tf
(FCI+PBE/vtz)Tj
ET
0.337255 0.705882 0.913725 rg
q 1 0 0 -1 0 216 cm
60.949 125.102 m 66.949 125.102 l S Q
60.949 127.102 m 63.949 122.102 l 66.949 127.102 l h
60.949 127.102 m S Q
q 1 0 0 -1 0 216 cm
63.949 122.102 m 63.949 128.102 l S Q
81 155.352 m 84 150.352 l 87 155.352 l h
81 155.352 m S Q
q 1 0 0 -1 0 216 cm
60.949 122.102 m 66.949 128.102 l S Q
101.102 158.301 m 104.102 153.301 l 107.102 158.301 l h
101.102 158.301 m S Q
q 1 0 0 -1 0 216 cm
60.949 128.102 m 66.949 122.102 l S Q
121.199 149 m 124.199 144 l 127.199 149 l h
121.199 149 m S Q
q 1 0 0 -1 0 216 cm
81 153.352 m 87 153.352 l S Q
141.301 140.551 m 144.301 135.551 l 147.301 140.551 l h
141.301 140.551 m S Q
q 1 0 0 -1 0 216 cm
84 150.352 m 84 156.352 l S Q
181.449 128.25 m 184.449 123.25 l 187.449 128.25 l h
181.449 128.25 m S Q
q 1 0 0 -1 0 216 cm
81 150.352 m 87 156.352 l S Q
221.648 118 m 224.648 113 l 227.648 118 l h
221.648 118 m S Q
q 1 0 0 -1 0 216 cm
81 156.352 m 87 150.352 l S Q
261.801 114 m 264.801 109 l 267.801 114 l h
261.801 114 m S Q
q 1 0 0 -1 0 216 cm
101.102 156.301 m 107.102 156.301 l S Q
302 117.852 m 305 112.852 l 308 117.852 l h
302 117.852 m S Q
q 1 0 0 -1 0 216 cm
104.102 153.301 m 104.102 159.301 l S Q
q 1 0 0 -1 0 216 cm
101.102 153.301 m 107.102 159.301 l S Q
q 1 0 0 -1 0 216 cm
101.102 159.301 m 107.102 153.301 l S Q
q 1 0 0 -1 0 216 cm
121.199 147 m 127.199 147 l S Q
q 1 0 0 -1 0 216 cm
124.199 144 m 124.199 150 l S Q
q 1 0 0 -1 0 216 cm
121.199 144 m 127.199 150 l S Q
q 1 0 0 -1 0 216 cm
121.199 150 m 127.199 144 l S Q
q 1 0 0 -1 0 216 cm
141.301 138.551 m 147.301 138.551 l S Q
q 1 0 0 -1 0 216 cm
144.301 135.551 m 144.301 141.551 l S Q
q 1 0 0 -1 0 216 cm
141.301 135.551 m 147.301 141.551 l S Q
q 1 0 0 -1 0 216 cm
141.301 141.551 m 147.301 135.551 l S Q
q 1 0 0 -1 0 216 cm
181.449 126.25 m 187.449 126.25 l S Q
q 1 0 0 -1 0 216 cm
184.449 123.25 m 184.449 129.25 l S Q
q 1 0 0 -1 0 216 cm
181.449 123.25 m 187.449 129.25 l S Q
q 1 0 0 -1 0 216 cm
181.449 129.25 m 187.449 123.25 l S Q
q 1 0 0 -1 0 216 cm
221.648 116 m 227.648 116 l S Q
q 1 0 0 -1 0 216 cm
224.648 113 m 224.648 119 l S Q
q 1 0 0 -1 0 216 cm
221.648 113 m 227.648 119 l S Q
q 1 0 0 -1 0 216 cm
221.648 119 m 227.648 113 l S Q
q 1 0 0 -1 0 216 cm
261.801 112 m 267.801 112 l S Q
q 1 0 0 -1 0 216 cm
264.801 109 m 264.801 115 l S Q
q 1 0 0 -1 0 216 cm
261.801 109 m 267.801 115 l S Q
q 1 0 0 -1 0 216 cm
261.801 115 m 267.801 109 l S Q
q 1 0 0 -1 0 216 cm
302 115.852 m 308 115.852 l S Q
q 1 0 0 -1 0 216 cm
305 112.852 m 305 118.852 l S Q
q 1 0 0 -1 0 216 cm
302 112.852 m 308 118.852 l S Q
q 1 0 0 -1 0 216 cm
302 118.852 m 308 112.852 l S Q
q 1 0 0 -1 0 216 cm
319.898 28.398 m 325.898 28.398 l S Q
q 1 0 0 -1 0 216 cm
322.898 25.398 m 322.898 31.398 l S Q
q 1 0 0 -1 0 216 cm
319.898 25.398 m 325.898 31.398 l S Q
q 1 0 0 -1 0 216 cm
319.898 31.398 m 325.898 25.398 l S Q
319.898 30.398 m 322.898 25.398 l 325.898 30.398 l h
319.898 30.398 m S Q
0.901961 0.623529 0 rg
q 1 0 0 -1 0 216 cm
63.949 167.398 m 66.352 171.301 l 68.801 175.199 l 71.25 178.949 l 73.699

96
new/H10_vtz/plots/DFT_vtzE_relat.eps
View File

@ -1,6 +1,6 @@
%!PS-Adobe-3.0 EPSF-3.0
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%%CreationDate: Thu Oct 31 17:09:55 2019
%%CreationDate: Sun Nov 3 19:19:17 2019
%%Pages: 1
%%DocumentData: Clean7Bit
%%LanguageLevel: 2
@ -632,7 +632,7 @@ q 1 0 0 -1 0 216 cm
321.398 169.449 m 324.398 172.449 l S Q
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321.398 172.449 m 324.398 169.449 l S Q
0.337255 0.705882 0.913725 rg
0 g
q 1 0 0 -1 0 216 cm
57.602 50.648 m 60.5 63.352 l 63.398 75.852 l 66.301 88.102 l 69.25 100
l 72.148 111.301 l 75.051 121.898 l 77.949 131.699 l 80.852 140.551 l 83.75
@ -656,7 +656,6 @@ q 1 0 0 -1 0 216 cm
70.5 l 310.301 68.898 l 313.199 67.301 l 316.102 65.75 l 319 64.199 l 321.898
62.699 l 324.801 61.199 l 327.699 59.699 l 330.648 58.25 l 333.551 56.801
l 336.449 55.352 l 339.352 53.949 l 342.25 52.5 l 345.148 51.102 l S Q
0 g
BT
8 0 0 8 212.191406 32.722656 Tm
/f-0-0 1 Tf
@ -666,87 +665,36 @@ BT
/f-0-0 1 Tf
(/vtz)Tj
ET
0.337255 0.705882 0.913725 rg
q 1 0 0 -1 0 216 cm
56.102 50.648 m 59.102 50.648 l S Q
56.102 51.148 m 57.602 49.148 l 59.102 51.148 l h
56.102 51.148 m S Q
q 1 0 0 -1 0 216 cm
57.602 49.148 m 57.602 52.148 l S Q
80.051 143.102 m 81.551 141.102 l 83.051 143.102 l h
80.051 143.102 m S Q
q 1 0 0 -1 0 216 cm
56.102 49.148 m 59.102 52.148 l S Q
104.051 180.699 m 105.551 178.699 l 107.051 180.699 l h
104.051 180.699 m S Q
q 1 0 0 -1 0 216 cm
56.102 52.148 m 59.102 49.148 l S Q
128 189.301 m 129.5 187.301 l 131 189.301 l h
128 189.301 m S Q
q 1 0 0 -1 0 216 cm
80.051 142.602 m 83.051 142.602 l S Q
151.949 182.5 m 153.449 180.5 l 154.949 182.5 l h
151.949 182.5 m S Q
q 1 0 0 -1 0 216 cm
81.551 141.102 m 81.551 144.102 l S Q
199.898 149.398 m 201.398 147.398 l 202.898 149.398 l h
199.898 149.398 m S Q
q 1 0 0 -1 0 216 cm
80.051 141.102 m 83.051 144.102 l S Q
247.801 110.648 m 249.301 108.648 l 250.801 110.648 l h
247.801 110.648 m S Q
q 1 0 0 -1 0 216 cm
80.051 144.102 m 83.051 141.102 l S Q
295.75 76.949 m 297.25 74.949 l 298.75 76.949 l h
295.75 76.949 m S Q
q 1 0 0 -1 0 216 cm
104.051 180.199 m 107.051 180.199 l S Q
343.648 51.602 m 345.148 49.602 l 346.648 51.602 l h
343.648 51.602 m S Q
q 1 0 0 -1 0 216 cm
105.551 178.699 m 105.551 181.699 l S Q
q 1 0 0 -1 0 216 cm
104.051 178.699 m 107.051 181.699 l S Q
q 1 0 0 -1 0 216 cm
104.051 181.699 m 107.051 178.699 l S Q
q 1 0 0 -1 0 216 cm
128 188.801 m 131 188.801 l S Q
q 1 0 0 -1 0 216 cm
129.5 187.301 m 129.5 190.301 l S Q
q 1 0 0 -1 0 216 cm
128 187.301 m 131 190.301 l S Q
q 1 0 0 -1 0 216 cm
128 190.301 m 131 187.301 l S Q
q 1 0 0 -1 0 216 cm
151.949 182 m 154.949 182 l S Q
q 1 0 0 -1 0 216 cm
153.449 180.5 m 153.449 183.5 l S Q
q 1 0 0 -1 0 216 cm
151.949 180.5 m 154.949 183.5 l S Q
q 1 0 0 -1 0 216 cm
151.949 183.5 m 154.949 180.5 l S Q
q 1 0 0 -1 0 216 cm
199.898 148.898 m 202.898 148.898 l S Q
q 1 0 0 -1 0 216 cm
201.398 147.398 m 201.398 150.398 l S Q
q 1 0 0 -1 0 216 cm
199.898 147.398 m 202.898 150.398 l S Q
q 1 0 0 -1 0 216 cm
199.898 150.398 m 202.898 147.398 l S Q
q 1 0 0 -1 0 216 cm
247.801 110.148 m 250.801 110.148 l S Q
q 1 0 0 -1 0 216 cm
249.301 108.648 m 249.301 111.648 l S Q
q 1 0 0 -1 0 216 cm
247.801 108.648 m 250.801 111.648 l S Q
q 1 0 0 -1 0 216 cm
247.801 111.648 m 250.801 108.648 l S Q
q 1 0 0 -1 0 216 cm
295.75 76.449 m 298.75 76.449 l S Q
q 1 0 0 -1 0 216 cm
297.25 74.949 m 297.25 77.949 l S Q
q 1 0 0 -1 0 216 cm
295.75 74.949 m 298.75 77.949 l S Q
q 1 0 0 -1 0 216 cm
295.75 77.949 m 298.75 74.949 l S Q
q 1 0 0 -1 0 216 cm
343.648 51.102 m 346.648 51.102 l S Q
q 1 0 0 -1 0 216 cm
345.148 49.602 m 345.148 52.602 l S Q
q 1 0 0 -1 0 216 cm
343.648 49.602 m 346.648 52.602 l S Q
q 1 0 0 -1 0 216 cm
343.648 52.602 m 346.648 49.602 l S Q
q 1 0 0 -1 0 216 cm
321.398 180.25 m 324.398 180.25 l S Q
q 1 0 0 -1 0 216 cm
322.898 178.75 m 322.898 181.75 l S Q
q 1 0 0 -1 0 216 cm
321.398 178.75 m 324.398 181.75 l S Q
q 1 0 0 -1 0 216 cm
321.398 181.75 m 324.398 178.75 l S Q
321.398 180.75 m 322.898 178.75 l 324.398 180.75 l h
321.398 180.75 m S Q
0.898039 0.117647 0.0627451 rg
q 1 0 0 -1 0 216 cm
57.602 51 m 60.5 63.551 l 63.398 76 l 66.301 88.148 l 69.25 99.898 l 72.148

70
new/H10_vtz/plots/DFT_vtzE_relat_zoom.eps
View File

@ -1,6 +1,6 @@
%!PS-Adobe-3.0 EPSF-3.0
%%Creator: cairo 1.14.6 (http://cairographics.org)
%%CreationDate: Thu Oct 31 17:09:55 2019
%%CreationDate: Sun Nov 3 19:19:18 2019
%%Pages: 1
%%DocumentData: Clean7Bit
%%LanguageLevel: 2
@ -695,7 +695,7 @@ q 1 0 0 -1 0 216 cm
321.398 150.852 m 324.398 153.852 l S Q
q 1 0 0 -1 0 216 cm
321.398 153.852 m 324.398 150.852 l S Q
0 g
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
38.75 95.801 m 41.852 101.852 l 44.949 107.551 l 48.051 112.852 l 51.148
117.852 l 54.199 122.551 l 57.301 127 l 60.398 131.102 l 63.5 135 l 66.602
@ -719,6 +719,7 @@ l 218.25 146.25 l 221.352 144 l 224.449 141.699 l 227.551 139.352 l 230.648
l 304.898 67.602 l 311.102 61.102 l 314.199 57.801 l 317.301 54.5 l 320.398
51.199 l 323.5 47.852 l 326.602 44.5 l 329.699 41.148 l 332.75 37.801 l
335.852 34.398 l 338.949 31 l 342.051 27.602 l 345.148 24.199 l S Q
0 g
BT
8 0 0 8 206.757812 51.325 Tm
/f-0-0 1 Tf
@ -731,21 +732,17 @@ BT
0.271973 -0.6 Td
(/vtz)Tj
ET
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
71.301 145.949 m 72.801 143.949 l 74.301 145.949 l h
71.301 145.949 m S Q
71.301 143.949 3 3 re S Q
q 1 0 0 -1 0 216 cm
139.398 179.551 m 140.898 177.551 l 142.398 179.551 l h
139.398 179.551 m S Q
139.398 177.551 3 3 re S Q
q 1 0 0 -1 0 216 cm
207.449 153.25 m 208.949 151.25 l 210.449 153.25 l h
207.449 153.25 m S Q
207.449 151.25 3 3 re S Q
q 1 0 0 -1 0 216 cm
343.648 24.699 m 345.148 22.699 l 346.648 24.699 l h
343.648 24.699 m S Q
343.648 22.699 3 3 re S Q
q 1 0 0 -1 0 216 cm
321.398 162.148 m 322.898 160.148 l 324.398 162.148 l h
321.398 162.148 m S Q
321.398 160.148 3 3 re S Q
0.901961 0.623529 0 rg
q 1 0 0 -1 0 216 cm
38.75 100.301 m 41.852 106.301 l 44.949 112 l 48.051 117.301 l 51.148 122.301
@ -795,7 +792,7 @@ q 1 0 0 -1 0 216 cm
343.648 26.551 3 3 re S Q
q 1 0 0 -1 0 216 cm
321.398 169.449 3 3 re S Q
0.337255 0.705882 0.913725 rg
0 g
q 1 0 0 -1 0 216 cm
38.75 100.301 m 41.852 106.352 l 44.949 112 l 48.051 117.352 l 51.148 122.352
l 54.199 127.051 l 57.301 131.449 l 60.398 135.551 l 63.5 139.449 l 66.602
@ -819,7 +816,6 @@ l 230.648 141.051 l 236.852 136.051 l 239.898 133.5 l 243 130.898 l 246.102
71.551 l 311.102 65.051 l 314.199 61.75 l 317.301 58.449 l 320.398 55.102
l 326.602 48.398 l 329.699 45.051 l 332.75 41.648 l 335.852 38.301 l 338.949
34.898 l 342.051 31.5 l 345.148 28.051 l S Q
0 g
BT
8 0 0 8 212.191406 32.722656 Tm
/f-0-0 1 Tf
@ -829,47 +825,21 @@ BT
/f-0-0 1 Tf
(/vtz)Tj
ET
0.337255 0.705882 0.913725 rg
q 1 0 0 -1 0 216 cm
71.301 149.898 m 74.301 149.898 l S Q
71.301 150.398 m 72.801 148.398 l 74.301 150.398 l h
71.301 150.398 m S Q
q 1 0 0 -1 0 216 cm
72.801 148.398 m 72.801 151.398 l S Q
139.398 183.852 m 140.898 181.852 l 142.398 183.852 l h
139.398 183.852 m S Q
q 1 0 0 -1 0 216 cm
71.301 148.398 m 74.301 151.398 l S Q
207.449 157.398 m 208.949 155.398 l 210.449 157.398 l h
207.449 157.398 m S Q
q 1 0 0 -1 0 216 cm
71.301 151.398 m 74.301 148.398 l S Q
343.648 28.551 m 345.148 26.551 l 346.648 28.551 l h
343.648 28.551 m S Q
q 1 0 0 -1 0 216 cm
139.398 183.352 m 142.398 183.352 l S Q
q 1 0 0 -1 0 216 cm
140.898 181.852 m 140.898 184.852 l S Q
q 1 0 0 -1 0 216 cm
139.398 181.852 m 142.398 184.852 l S Q
q 1 0 0 -1 0 216 cm
139.398 184.852 m 142.398 181.852 l S Q
q 1 0 0 -1 0 216 cm
207.449 156.898 m 210.449 156.898 l S Q
q 1 0 0 -1 0 216 cm
208.949 155.398 m 208.949 158.398 l S Q
q 1 0 0 -1 0 216 cm
207.449 155.398 m 210.449 158.398 l S Q
q 1 0 0 -1 0 216 cm
207.449 158.398 m 210.449 155.398 l S Q
q 1 0 0 -1 0 216 cm
343.648 28.051 m 346.648 28.051 l S Q
q 1 0 0 -1 0 216 cm
345.148 26.551 m 345.148 29.551 l S Q
q 1 0 0 -1 0 216 cm
343.648 26.551 m 346.648 29.551 l S Q
q 1 0 0 -1 0 216 cm
343.648 29.551 m 346.648 26.551 l S Q
q 1 0 0 -1 0 216 cm
321.398 180.25 m 324.398 180.25 l S Q
q 1 0 0 -1 0 216 cm
322.898 178.75 m 322.898 181.75 l S Q
q 1 0 0 -1 0 216 cm
321.398 178.75 m 324.398 181.75 l S Q
q 1 0 0 -1 0 216 cm
321.398 181.75 m 324.398 178.75 l S Q
321.398 180.75 m 322.898 178.75 l 324.398 180.75 l h
321.398 180.75 m S Q
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q 1 0 0 -1 0 216 cm
38.75 98.301 m 41.852 104.352 l 44.949 110 l 48.051 115.352 l 51.148 120.352

8
new/H10_vtz/plots/plot.sh
View File

@ -12,7 +12,7 @@ set yrange [:0]
set xrange [:3.6]
set key bottom right
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "(MRCI+Q)/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "(MRCI+Q)+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "(MRCI+Q)+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
set terminal eps linewidth 3
set output "${OUT}.eps"
@ -32,9 +32,9 @@ set key bottom right
#set yrange [-0.38:-0.2]
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "MRCI+Q/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 ps 0.5 title "(MRCI+Q)+PBE-UEG~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 0.5 title "(MRCI+Q)+PBE-UEG~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "(MRCI+Q)+PBEot~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "(MRCI+Q)+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "(MRCI+Q)+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
set terminal eps linewidth 3
set output "${OUT}.eps"
@ -52,7 +52,7 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1
cat << EOF > pouet.gp
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "${WF}/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 3 , "" using 1:3 w p lt 3 title "${WF}+PBE/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "${WF}+PBE/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "${WF}+PBEot/$BASIS"
set terminal eps linewidth 3
set output "${OUT}.eps"

2
new/H10_vtz/plots/pouet.gp
View File

@ -1,5 +1,5 @@
plot 'data_DFT_vtzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "FCI/vtz"
replot 'data_DFT_vtzE_error' using 1:3 smooth cspline notitle lt 3 , "" using 1:3 w p lt 3 title "FCI+PBE/vtz"
replot 'data_DFT_vtzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "FCI+PBE/vtz"
replot 'data_DFT_vtzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "FCI+PBEot/vtz"
set terminal eps linewidth 3
set output "DFT_vtzE_error.eps"

110
new/N2_avdz/plots/DFT_avdzE_error.eps
View File

@ -1,6 +1,6 @@
%!PS-Adobe-3.0 EPSF-3.0
%%Creator: cairo 1.14.6 (http://cairographics.org)
%%CreationDate: Thu Oct 31 17:07:10 2019
%%CreationDate: Sun Nov 3 19:19:15 2019
%%Pages: 1
%%DocumentData: Clean7Bit
%%LanguageLevel: 2
@ -615,7 +615,7 @@ q 1 0 0 -1 0 216 cm
321.398 17.602 m 324.398 20.602 l S Q
q 1 0 0 -1 0 216 cm
321.398 20.602 m 324.398 17.602 l S Q
0.337255 0.705882 0.913725 rg
0 g
q 1 0 0 -1 0 216 cm
69.398 131.199 m 72.199 137.148 l 74.949 143.352 l 77.75 149.898 l 80.551
156.801 l 83.301 163.449 l 86.102 169.25 l 88.898 174 l 91.648 177.898
@ -639,7 +639,6 @@ l 94.449 181.051 l 97.25 183.648 l 100.051 185.75 l 102.801 187.398 l 105.602
l 311.699 191.602 l 314.5 191.602 l 320.102 191.5 l 322.852 191.449 l 325.648
191.398 l 328.449 191.352 l 331.199 191.25 l 336.801 191.148 l 339.602
191.051 l 342.352 191 l 345.148 190.949 l S Q
0 g
BT
8 0 0 8 237.140625 184.574219 Tm
/f-0-0 1 Tf
@ -649,95 +648,39 @@ BT
/f-0-0 1 Tf
(/avdz)Tj
ET
0.337255 0.705882 0.913725 rg
q 1 0 0 -1 0 216 cm
67.898 131.199 m 70.898 131.199 l S Q
67.898 131.699 m 69.398 129.699 l 70.898 131.699 l h
67.898 131.699 m S Q
q 1 0 0 -1 0 216 cm
69.398 129.699 m 69.398 132.699 l S Q
75.551 148.75 m 77.051 146.75 l 78.551 148.75 l h
75.551 148.75 m S Q
q 1 0 0 -1 0 216 cm
67.898 129.699 m 70.898 132.699 l S Q
83.199 166.949 m 84.699 164.949 l 86.199 166.949 l h
83.199 166.949 m S Q
q 1 0 0 -1 0 216 cm
67.898 132.699 m 70.898 129.699 l S Q
92.148 180.699 m 93.648 178.699 l 95.148 180.699 l h
92.148 180.699 m S Q
q 1 0 0 -1 0 216 cm
75.551 148.25 m 78.551 148.25 l S Q
101.102 187.801 m 102.602 185.801 l 104.102 187.801 l h
101.102 187.801 m S Q
q 1 0 0 -1 0 216 cm
77.051 146.75 m 77.051 149.75 l S Q
126.602 189.051 m 128.102 187.051 l 129.602 189.051 l h
126.602 189.051 m S Q
q 1 0 0 -1 0 216 cm
75.551 146.75 m 78.551 149.75 l S Q
164.898 174.051 m 166.398 172.051 l 167.898 174.051 l h
164.898 174.051 m S Q
q 1 0 0 -1 0 216 cm
75.551 149.75 m 78.551 146.75 l S Q
190.449 174.5 m 191.949 172.5 l 193.449 174.5 l h
190.449 174.5 m S Q
q 1 0 0 -1 0 216 cm
83.199 166.449 m 86.199 166.449 l S Q
241.5 186.648 m 243 184.648 l 244.5 186.648 l h
241.5 186.648 m S Q
q 1 0 0 -1 0 216 cm
84.699 164.949 m 84.699 167.949 l S Q
343.648 191.449 m 345.148 189.449 l 346.648 191.449 l h
343.648 191.449 m S Q
q 1 0 0 -1 0 216 cm
83.199 164.949 m 86.199 167.949 l S Q
q 1 0 0 -1 0 216 cm
83.199 167.949 m 86.199 164.949 l S Q
q 1 0 0 -1 0 216 cm
92.148 180.199 m 95.148 180.199 l S Q
q 1 0 0 -1 0 216 cm
93.648 178.699 m 93.648 181.699 l S Q
q 1 0 0 -1 0 216 cm
92.148 178.699 m 95.148 181.699 l S Q
q 1 0 0 -1 0 216 cm
92.148 181.699 m 95.148 178.699 l S Q
q 1 0 0 -1 0 216 cm
101.102 187.301 m 104.102 187.301 l S Q
q 1 0 0 -1 0 216 cm
102.602 185.801 m 102.602 188.801 l S Q
q 1 0 0 -1 0 216 cm
101.102 185.801 m 104.102 188.801 l S Q
q 1 0 0 -1 0 216 cm
101.102 188.801 m 104.102 185.801 l S Q
q 1 0 0 -1 0 216 cm
126.602 188.551 m 129.602 188.551 l S Q
q 1 0 0 -1 0 216 cm
128.102 187.051 m 128.102 190.051 l S Q
q 1 0 0 -1 0 216 cm
126.602 187.051 m 129.602 190.051 l S Q
q 1 0 0 -1 0 216 cm
126.602 190.051 m 129.602 187.051 l S Q
q 1 0 0 -1 0 216 cm
164.898 173.551 m 167.898 173.551 l S Q
q 1 0 0 -1 0 216 cm
166.398 172.051 m 166.398 175.051 l S Q
q 1 0 0 -1 0 216 cm
164.898 172.051 m 167.898 175.051 l S Q
q 1 0 0 -1 0 216 cm
164.898 175.051 m 167.898 172.051 l S Q
q 1 0 0 -1 0 216 cm
190.449 174 m 193.449 174 l S Q
q 1 0 0 -1 0 216 cm
191.949 172.5 m 191.949 175.5 l S Q
q 1 0 0 -1 0 216 cm
190.449 172.5 m 193.449 175.5 l S Q
q 1 0 0 -1 0 216 cm
190.449 175.5 m 193.449 172.5 l S Q
q 1 0 0 -1 0 216 cm
241.5 186.148 m 244.5 186.148 l S Q
q 1 0 0 -1 0 216 cm
243 184.648 m 243 187.648 l S Q
q 1 0 0 -1 0 216 cm
241.5 184.648 m 244.5 187.648 l S Q
q 1 0 0 -1 0 216 cm
241.5 187.648 m 244.5 184.648 l S Q
q 1 0 0 -1 0 216 cm
343.648 190.949 m 346.648 190.949 l S Q
q 1 0 0 -1 0 216 cm
345.148 189.449 m 345.148 192.449 l S Q
q 1 0 0 -1 0 216 cm
343.648 189.449 m 346.648 192.449 l S Q
q 1 0 0 -1 0 216 cm
343.648 192.449 m 346.648 189.449 l S Q
q 1 0 0 -1 0 216 cm
321.398 28.398 m 324.398 28.398 l S Q
q 1 0 0 -1 0 216 cm
322.898 26.898 m 322.898 29.898 l S Q
q 1 0 0 -1 0 216 cm
321.398 26.898 m 324.398 29.898 l S Q
q 1 0 0 -1 0 216 cm
321.398 29.898 m 324.398 26.898 l S Q
321.398 28.898 m 322.898 26.898 l 324.398 28.898 l h
321.398 28.898 m S Q
0.901961 0.623529 0 rg
q 1 0 0 -1 0 216 cm
69.398 131.199 m 72.199 137.148 l 74.949 143.352 l 77.75 149.898 l 80.551
@ -791,7 +734,7 @@ q 1 0 0 -1 0 216 cm
343.648 189.449 3 3 re S Q
q 1 0 0 -1 0 216 cm
321.398 36.199 3 3 re S Q
0 g
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
69.398 130.75 m 72.199 136.352 l 74.949 142.148 l 77.75 148.352 l 80.551
154.852 l 83.301 161.148 l 86.102 166.648 l 88.898 171.148 l 91.648 174.75
@ -815,11 +758,13 @@ q 1 0 0 -1 0 216 cm
187.602 l 314.5 187.602 l 320.102 187.5 l 322.852 187.449 l 325.648 187.398
l 328.449 187.301 l 331.199 187.25 l 334 187.199 l 336.801 187.102 l 339.602
187.051 l 342.352 186.949 l 345.148 186.898 l S Q
0 g
BT
8 0 0 8 249.5 166 Tm
/f-0-0 1 Tf
(FCI+PBE/avdz)Tj
ET
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
67.898 131.25 m 69.398 129.25 l 70.898 131.25 l h
67.898 131.25 m S Q
@ -853,6 +798,7 @@ q 1 0 0 -1 0 216 cm
q 1 0 0 -1 0 216 cm
321.398 47.5 m 322.898 45.5 l 324.398 47.5 l h
321.398 47.5 m S Q
0 g
q 1 0 0 -1 0 216 cm
38.75 10.75 306.398 187.148 re S Q
Q Q

96
new/N2_avdz/plots/DFT_avdzE_relat.eps
View File

@ -1,6 +1,6 @@
%!PS-Adobe-3.0 EPSF-3.0
%%Creator: cairo 1.14.6 (http://cairographics.org)
%%CreationDate: Thu Oct 31 17:07:10 2019
%%CreationDate: Sun Nov 3 19:19:14 2019
%%Pages: 1
%%DocumentData: Clean7Bit
%%LanguageLevel: 2
@ -624,7 +624,7 @@ q 1 0 0 -1 0 216 cm
321.398 169.449 m 324.398 172.449 l S Q
q 1 0 0 -1 0 216 cm
321.398 172.449 m 324.398 169.449 l S Q
0.337255 0.705882 0.913725 rg
0 g
q 1 0 0 -1 0 216 cm
70.148 10.75 m 72.199 42.051 l 74.949 81.449 l 77.75 113.449 l 80.551 136.25
l 83.301 151.898 l 86.102 162.801 l 88.898 170.301 l 91.648 174.852 l 94.449
@ -647,7 +647,6 @@ l 119.551 133.75 l 122.301 126.449 l 125.102 119.102 l 127.898 111.898 l
l 308.949 11.551 l 311.699 11.5 l 317.301 11.398 l 320.102 11.352 l 322.852
11.352 l 325.648 11.301 l 328.449 11.25 l 331.199 11.199 l 334 11.148 l
336.801 11.148 l 339.602 11.102 l 342.352 11.051 l 345.148 11.051 l S Q
0 g
BT
8 0 0 8 232.050781 32.722656 Tm
/f-0-0 1 Tf
@ -657,87 +656,36 @@ BT
/f-0-0 1 Tf
(/avdz)Tj
ET
0.337255 0.705882 0.913725 rg
q 1 0 0 -1 0 216 cm
75.551 106.301 m 78.551 106.301 l S Q
75.551 106.801 m 77.051 104.801 l 78.551 106.801 l h
75.551 106.801 m S Q
q 1 0 0 -1 0 216 cm
77.051 104.801 m 77.051 107.801 l S Q
83.199 158.301 m 84.699 156.301 l 86.199 158.301 l h
83.199 158.301 m S Q
q 1 0 0 -1 0 216 cm
75.551 104.801 m 78.551 107.801 l S Q
92.148 176.898 m 93.648 174.898 l 95.148 176.898 l h
92.148 176.898 m S Q
q 1 0 0 -1 0 216 cm
75.551 107.801 m 78.551 104.801 l S Q
101.102 171.148 m 102.602 169.148 l 104.102 171.148 l h
101.102 171.148 m S Q
q 1 0 0 -1 0 216 cm
83.199 157.801 m 86.199 157.801 l S Q
126.602 111.801 m 128.102 109.801 l 129.602 111.801 l h
126.602 111.801 m S Q
q 1 0 0 -1 0 216 cm
84.699 156.301 m 84.699 159.301 l S Q
164.898 39.648 m 166.398 37.648 l 167.898 39.648 l h
164.898 39.648 m S Q
q 1 0 0 -1 0 216 cm
83.199 156.301 m 86.199 159.301 l S Q
190.449 20.949 m 191.949 18.949 l 193.449 20.949 l h
190.449 20.949 m S Q
q 1 0 0 -1 0 216 cm
83.199 159.301 m 86.199 156.301 l S Q
241.5 13.199 m 243 11.199 l 244.5 13.199 l h
241.5 13.199 m S Q
q 1 0 0 -1 0 216 cm
92.148 176.398 m 95.148 176.398 l S Q
343.648 11.551 m 345.148 9.551 l 346.648 11.551 l h
343.648 11.551 m S Q
q 1 0 0 -1 0 216 cm
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q 1 0 0 -1 0 216 cm
92.148 174.898 m 95.148 177.898 l S Q
q 1 0 0 -1 0 216 cm
92.148 177.898 m 95.148 174.898 l S Q
q 1 0 0 -1 0 216 cm
101.102 170.648 m 104.102 170.648 l S Q
q 1 0 0 -1 0 216 cm
102.602 169.148 m 102.602 172.148 l S Q
q 1 0 0 -1 0 216 cm
101.102 169.148 m 104.102 172.148 l S Q
q 1 0 0 -1 0 216 cm
101.102 172.148 m 104.102 169.148 l S Q
q 1 0 0 -1 0 216 cm
126.602 111.301 m 129.602 111.301 l S Q
q 1 0 0 -1 0 216 cm
128.102 109.801 m 128.102 112.801 l S Q
q 1 0 0 -1 0 216 cm
126.602 109.801 m 129.602 112.801 l S Q
q 1 0 0 -1 0 216 cm
126.602 112.801 m 129.602 109.801 l S Q
q 1 0 0 -1 0 216 cm
164.898 39.148 m 167.898 39.148 l S Q
q 1 0 0 -1 0 216 cm
166.398 37.648 m 166.398 40.648 l S Q
q 1 0 0 -1 0 216 cm
164.898 37.648 m 167.898 40.648 l S Q
q 1 0 0 -1 0 216 cm
164.898 40.648 m 167.898 37.648 l S Q
q 1 0 0 -1 0 216 cm
190.449 20.449 m 193.449 20.449 l S Q
q 1 0 0 -1 0 216 cm
191.949 18.949 m 191.949 21.949 l S Q
q 1 0 0 -1 0 216 cm
190.449 18.949 m 193.449 21.949 l S Q
q 1 0 0 -1 0 216 cm
190.449 21.949 m 193.449 18.949 l S Q
q 1 0 0 -1 0 216 cm
241.5 12.699 m 244.5 12.699 l S Q
q 1 0 0 -1 0 216 cm
243 11.199 m 243 14.199 l S Q
q 1 0 0 -1 0 216 cm
241.5 11.199 m 244.5 14.199 l S Q
q 1 0 0 -1 0 216 cm
241.5 14.199 m 244.5 11.199 l S Q
q 1 0 0 -1 0 216 cm
343.648 11.051 m 346.648 11.051 l S Q
q 1 0 0 -1 0 216 cm
345.148 9.551 m 345.148 12.551 l S Q
q 1 0 0 -1 0 216 cm
343.648 9.551 m 346.648 12.551 l S Q
q 1 0 0 -1 0 216 cm
343.648 12.551 m 346.648 9.551 l S Q
q 1 0 0 -1 0 216 cm
321.398 180.25 m 324.398 180.25 l S Q
q 1 0 0 -1 0 216 cm
322.898 178.75 m 322.898 181.75 l S Q
q 1 0 0 -1 0 216 cm
321.398 178.75 m 324.398 181.75 l S Q
q 1 0 0 -1 0 216 cm
321.398 181.75 m 324.398 178.75 l S Q
321.398 180.75 m 322.898 178.75 l 324.398 180.75 l h
321.398 180.75 m S Q
0.898039 0.117647 0.0627451 rg
q 1 0 0 -1 0 216 cm
69.398 23.352 m 72.199 64.051 l 74.949 100.949 l 77.75 130.301 l 80.551

70
new/N2_avdz/plots/DFT_avdzE_relat_zoom.eps
View File

@ -1,6 +1,6 @@
%!PS-Adobe-3.0 EPSF-3.0
%%Creator: cairo 1.14.6 (http://cairographics.org)
%%CreationDate: Thu Oct 31 17:07:10 2019
%%CreationDate: Sun Nov 3 19:19:14 2019
%%Pages: 1
%%DocumentData: Clean7Bit
%%LanguageLevel: 2
@ -641,7 +641,7 @@ q 1 0 0 -1 0 216 cm
321.398 17.602 m 324.398 20.602 l S Q
q 1 0 0 -1 0 216 cm
321.398 20.602 m 324.398 17.602 l S Q
0 g
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
38.75 18.5 m 41.852 27.398 l 44.949 35.852 l 48.051 43.949 l 51.148 51.602
l 54.199 58.898 l 57.301 65.801 l 60.398 72.398 l 63.5 78.648 l 66.602
@ -665,6 +665,7 @@ q 1 0 0 -1 0 216 cm
126.75 l 311.102 122.852 l 314.199 120.898 l 317.301 118.898 l 320.398
116.898 l 323.5 114.898 l 326.602 112.852 l 329.699 110.801 l 332.75 108.699
l 335.852 106.602 l 338.949 104.5 l 342.051 102.352 l 345.148 100.25 l S Q
0 g
BT
8 0 0 8 226.617188 184.575 Tm
/f-0-0 1 Tf
@ -677,21 +678,17 @@ BT
0.271973 -0.6 Td
(/avdz)Tj
ET
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
37.25 19 m 38.75 17 l 40.25 19 l h
37.25 19 m S Q
37.25 17 3 3 re S Q
q 1 0 0 -1 0 216 cm
98.551 132.5 m 100.051 130.5 l 101.551 132.5 l h
98.551 132.5 m S Q
98.551 130.5 3 3 re S Q
q 1 0 0 -1 0 216 cm
170 173.051 m 171.5 171.051 l 173 173.051 l h
170 173.051 m S Q
170 171.051 3 3 re S Q
q 1 0 0 -1 0 216 cm
241.5 159.602 m 243 157.602 l 244.5 159.602 l h
241.5 159.602 m S Q
241.5 157.602 3 3 re S Q
q 1 0 0 -1 0 216 cm
321.398 28.898 m 322.898 26.898 l 324.398 28.898 l h
321.398 28.898 m S Q
321.398 26.898 3 3 re S Q
0.901961 0.623529 0 rg
q 1 0 0 -1 0 216 cm
38.75 16.25 m 41.852 25.199 l 44.949 33.699 l 48.051 41.801 l 51.148 49.551
@ -741,7 +738,7 @@ q 1 0 0 -1 0 216 cm
241.5 157.602 3 3 re S Q
q 1 0 0 -1 0 216 cm
321.398 36.199 3 3 re S Q
0.337255 0.705882 0.913725 rg
0 g
q 1 0 0 -1 0 216 cm
38.75 15.199 m 41.852 24.148 l 44.949 32.648 l 48.051 40.75 l 51.148 48.5
l 54.199 55.801 l 57.301 62.801 l 60.398 69.398 l 63.5 75.699 l 66.602
@ -766,7 +763,6 @@ q 1 0 0 -1 0 216 cm
317.301 118.449 l 320.398 116.449 l 323.5 114.449 l 326.602 112.398 l 329.699
110.398 l 332.75 108.301 l 335.852 106.25 l 338.949 104.148 l 342.051 102.051
l 345.148 99.898 l S Q
0 g
BT
8 0 0 8 232.050781 165.972656 Tm
/f-0-0 1 Tf
@ -776,47 +772,21 @@ BT
/f-0-0 1 Tf
(/avdz)Tj
ET
0.337255 0.705882 0.913725 rg
q 1 0 0 -1 0 216 cm
37.25 15.199 m 40.25 15.199 l S Q
37.25 15.699 m 38.75 13.699 l 40.25 15.699 l h
37.25 15.699 m S Q
q 1 0 0 -1 0 216 cm
38.75 13.699 m 38.75 16.699 l S Q
98.551 130.051 m 100.051 128.051 l 101.551 130.051 l h
98.551 130.051 m S Q
q 1 0 0 -1 0 216 cm
37.25 13.699 m 40.25 16.699 l S Q
170 171.398 m 171.5 169.398 l 173 171.398 l h
170 171.398 m S Q
q 1 0 0 -1 0 216 cm
37.25 16.699 m 40.25 13.699 l S Q
241.5 158.602 m 243 156.602 l 244.5 158.602 l h
241.5 158.602 m S Q
q 1 0 0 -1 0 216 cm
98.551 129.551 m 101.551 129.551 l S Q
q 1 0 0 -1 0 216 cm
100.051 128.051 m 100.051 131.051 l S Q
q 1 0 0 -1 0 216 cm
98.551 128.051 m 101.551 131.051 l S Q
q 1 0 0 -1 0 216 cm
98.551 131.051 m 101.551 128.051 l S Q
q 1 0 0 -1 0 216 cm
170 170.898 m 173 170.898 l S Q
q 1 0 0 -1 0 216 cm
171.5 169.398 m 171.5 172.398 l S Q
q 1 0 0 -1 0 216 cm
170 169.398 m 173 172.398 l S Q
q 1 0 0 -1 0 216 cm
170 172.398 m 173 169.398 l S Q
q 1 0 0 -1 0 216 cm
241.5 158.102 m 244.5 158.102 l S Q
q 1 0 0 -1 0 216 cm
243 156.602 m 243 159.602 l S Q
q 1 0 0 -1 0 216 cm
241.5 156.602 m 244.5 159.602 l S Q
q 1 0 0 -1 0 216 cm
241.5 159.602 m 244.5 156.602 l S Q
q 1 0 0 -1 0 216 cm
321.398 47 m 324.398 47 l S Q
q 1 0 0 -1 0 216 cm
322.898 45.5 m 322.898 48.5 l S Q
q 1 0 0 -1 0 216 cm
321.398 45.5 m 324.398 48.5 l S Q
q 1 0 0 -1 0 216 cm
321.398 48.5 m 324.398 45.5 l S Q
321.398 47.5 m 322.898 45.5 l 324.398 47.5 l h
321.398 47.5 m S Q
0.898039 0.117647 0.0627451 rg
q 1 0 0 -1 0 216 cm
38.75 54.199 m 41.852 62.301 l 44.949 70 l 48.051 77.301 l 51.148 84.148

10
new/N2_avdz/plots/plot.sh
View File

@ -12,7 +12,7 @@ set xrange [:7]
set yrange [-0.4:0]
set key bottom
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
set terminal eps enhanced linewidth 3
set output "${OUT}.eps"
@ -30,9 +30,9 @@ set xrange [1.75:2.5]
set yrange [-0.38:-0.2]
set key right
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 ps 0.5 title "${WF}+PBE-UEG~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 0.5 title "${WF}+PBE-UEG~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "${WF}+PBEot~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
set terminal eps enhanced linewidth 3
set output "${OUT}.eps"
@ -51,9 +51,9 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
cat << EOF > pouet.gp
set xrange [:7]
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "${WF}+PBEot{/Symbol z}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "${WF}+PBEot{/Symbol z}/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "${WF}+PBEot/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 ps 0.5 title "${WF}+PBE/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 0.5 title "${WF}+PBE/$BASIS"
set terminal eps enhanced linewidth 3
set output "${OUT}.eps"
replot

4
new/N2_avdz/plots/pouet.gp
View File

@ -1,8 +1,8 @@
set xrange [:7]
plot 'data_DFT_avdzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "FCI/avdz"
replot 'data_DFT_avdzE_error' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "FCI+PBEot{/Symbol z}/avdz"
replot 'data_DFT_avdzE_error' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "FCI+PBEot{/Symbol z}/avdz"
replot 'data_DFT_avdzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "FCI+PBEot/avdz"
replot 'data_DFT_avdzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 ps 0.5 title "FCI+PBE/avdz"
replot 'data_DFT_avdzE_error' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 0.5 title "FCI+PBE/avdz"
set terminal eps enhanced linewidth 3
set output "DFT_avdzE_error.eps"
replot

110
new/N2_avtz/plots/DFT_avtzE_error.eps
View File

@ -1,6 +1,6 @@
%!PS-Adobe-3.0 EPSF-3.0
%%Creator: cairo 1.14.6 (http://cairographics.org)
%%CreationDate: Thu Oct 31 17:07:50 2019
%%CreationDate: Sun Nov 3 19:19:16 2019
%%Pages: 1
%%DocumentData: Clean7Bit
%%LanguageLevel: 2
@ -582,7 +582,7 @@ q 1 0 0 -1 0 216 cm
321.398 17.602 m 324.398 20.602 l S Q
q 1 0 0 -1 0 216 cm
321.398 20.602 m 324.398 17.602 l S Q
0.337255 0.705882 0.913725 rg
0 g
q 1 0 0 -1 0 216 cm
69.398 179.199 m 72.199 165.352 l 74.949 153.949 l 77.75 147.5 l 80.551
146.801 l 83.301 149.398 l 86.102 152.602 l 88.898 155.102 l 91.648 157.148
@ -607,7 +607,6 @@ l 275.5 159.051 l 278.301 159.602 l 281.102 160.102 l 283.852 160.551 l
314.5 163.352 l 317.301 163.449 l 320.102 163.5 l 322.852 163.551 l 325.648
163.602 l 328.449 163.648 l 339.602 163.648 l 342.352 163.602 l 345.148
163.602 l S Q
0 g
BT
8 0 0 8 239.082031 184.574219 Tm
/f-0-0 1 Tf
@ -617,95 +616,39 @@ BT
/f-0-0 1 Tf
(/avtz)Tj
ET
0.337255 0.705882 0.913725 rg
q 1 0 0 -1 0 216 cm
67.898 179.199 m 70.898 179.199 l S Q
67.898 179.699 m 69.398 177.699 l 70.898 179.699 l h
67.898 179.699 m S Q
q 1 0 0 -1 0 216 cm
69.398 177.699 m 69.398 180.699 l S Q
75.551 149 m 77.051 147 l 78.551 149 l h
75.551 149 m S Q
q 1 0 0 -1 0 216 cm
67.898 177.699 m 70.898 180.699 l S Q
83.199 151.551 m 84.699 149.551 l 86.199 151.551 l h
83.199 151.551 m S Q
q 1 0 0 -1 0 216 cm
67.898 180.699 m 70.898 177.699 l S Q
92.148 158.898 m 93.648 156.898 l 95.148 158.898 l h
92.148 158.898 m S Q
q 1 0 0 -1 0 216 cm
75.551 148.5 m 78.551 148.5 l S Q
101.102 163.75 m 102.602 161.75 l 104.102 163.75 l h
101.102 163.75 m S Q
q 1 0 0 -1 0 216 cm
77.051 147 m 77.051 150 l S Q
126.602 159.5 m 128.102 157.5 l 129.602 159.5 l h
126.602 159.5 m S Q
q 1 0 0 -1 0 216 cm
75.551 147 m 78.551 150 l S Q
164.898 122.75 m 166.398 120.75 l 167.898 122.75 l h
164.898 122.75 m S Q
q 1 0 0 -1 0 216 cm
75.551 150 m 78.551 147 l S Q
190.449 123.301 m 191.949 121.301 l 193.449 123.301 l h
190.449 123.301 m S Q
q 1 0 0 -1 0 216 cm
83.199 151.051 m 86.199 151.051 l S Q
241.5 149 m 243 147 l 244.5 149 l h
241.5 149 m S Q
q 1 0 0 -1 0 216 cm
84.699 149.551 m 84.699 152.551 l S Q
343.648 164.102 m 345.148 162.102 l 346.648 164.102 l h
343.648 164.102 m S Q
q 1 0 0 -1 0 216 cm
83.199 149.551 m 86.199 152.551 l S Q
q 1 0 0 -1 0 216 cm
83.199 152.551 m 86.199 149.551 l S Q
q 1 0 0 -1 0 216 cm
92.148 158.398 m 95.148 158.398 l S Q
q 1 0 0 -1 0 216 cm
93.648 156.898 m 93.648 159.898 l S Q
q 1 0 0 -1 0 216 cm
92.148 156.898 m 95.148 159.898 l S Q
q 1 0 0 -1 0 216 cm
92.148 159.898 m 95.148 156.898 l S Q
q 1 0 0 -1 0 216 cm
101.102 163.25 m 104.102 163.25 l S Q
q 1 0 0 -1 0 216 cm
102.602 161.75 m 102.602 164.75 l S Q
q 1 0 0 -1 0 216 cm
101.102 161.75 m 104.102 164.75 l S Q
q 1 0 0 -1 0 216 cm
101.102 164.75 m 104.102 161.75 l S Q
q 1 0 0 -1 0 216 cm
126.602 159 m 129.602 159 l S Q
q 1 0 0 -1 0 216 cm
128.102 157.5 m 128.102 160.5 l S Q
q 1 0 0 -1 0 216 cm
126.602 157.5 m 129.602 160.5 l S Q
q 1 0 0 -1 0 216 cm
126.602 160.5 m 129.602 157.5 l S Q
q 1 0 0 -1 0 216 cm
164.898 122.25 m 167.898 122.25 l S Q
q 1 0 0 -1 0 216 cm
166.398 120.75 m 166.398 123.75 l S Q
q 1 0 0 -1 0 216 cm
164.898 120.75 m 167.898 123.75 l S Q
q 1 0 0 -1 0 216 cm
164.898 123.75 m 167.898 120.75 l S Q
q 1 0 0 -1 0 216 cm
190.449 122.801 m 193.449 122.801 l S Q
q 1 0 0 -1 0 216 cm
191.949 121.301 m 191.949 124.301 l S Q
q 1 0 0 -1 0 216 cm
190.449 121.301 m 193.449 124.301 l S Q
q 1 0 0 -1 0 216 cm
190.449 124.301 m 193.449 121.301 l S Q
q 1 0 0 -1 0 216 cm
241.5 148.5 m 244.5 148.5 l S Q
q 1 0 0 -1 0 216 cm
243 147 m 243 150 l S Q
q 1 0 0 -1 0 216 cm
241.5 147 m 244.5 150 l S Q
q 1 0 0 -1 0 216 cm
241.5 150 m 244.5 147 l S Q
q 1 0 0 -1 0 216 cm
343.648 163.602 m 346.648 163.602 l S Q
q 1 0 0 -1 0 216 cm
345.148 162.102 m 345.148 165.102 l S Q
q 1 0 0 -1 0 216 cm
343.648 162.102 m 346.648 165.102 l S Q
q 1 0 0 -1 0 216 cm
343.648 165.102 m 346.648 162.102 l S Q
q 1 0 0 -1 0 216 cm
321.398 28.398 m 324.398 28.398 l S Q
q 1 0 0 -1 0 216 cm
322.898 26.898 m 322.898 29.898 l S Q
q 1 0 0 -1 0 216 cm
321.398 26.898 m 324.398 29.898 l S Q
q 1 0 0 -1 0 216 cm
321.398 29.898 m 324.398 26.898 l S Q
321.398 28.898 m 322.898 26.898 l 324.398 28.898 l h
321.398 28.898 m S Q
0.901961 0.623529 0 rg
q 1 0 0 -1 0 216 cm
69.398 179.199 m 72.199 165.352 l 74.949 153.949 l 77.75 147.5 l 80.551
@ -760,7 +703,7 @@ q 1 0 0 -1 0 216 cm
343.648 162.102 3 3 re S Q
q 1 0 0 -1 0 216 cm
321.398 36.199 3 3 re S Q
0 g
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
69.398 162.199 m 72.199 147.949 l 74.949 136.25 l 77.75 129.449 l 80.551
128.5 l 83.301 130.898 l 86.102 133.898 l 88.898 136.25 l 91.648 138.102
@ -784,11 +727,13 @@ l 253.25 138.648 l 256 139.648 l 258.801 140.602 l 261.602 141.449 l 264.352
148.648 l 303.352 148.852 l 306.148 149.051 l 308.949 149.199 l 311.699
149.352 l 314.5 149.5 l 317.301 149.551 l 320.102 149.648 l 322.852 149.699
l 325.648 149.75 l 328.449 149.801 l 345.148 149.801 l S Q
0 g
BT
8 0 0 8 251.441406 166 Tm
/f-0-0 1 Tf
(FCI+PBE/avtz)Tj
ET
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
67.898 162.699 m 69.398 160.699 l 70.898 162.699 l h
67.898 162.699 m S Q
@ -822,6 +767,7 @@ q 1 0 0 -1 0 216 cm
q 1 0 0 -1 0 216 cm
321.398 47.5 m 322.898 45.5 l 324.398 47.5 l h
321.398 47.5 m S Q
0 g
q 1 0 0 -1 0 216 cm
38.75 10.75 306.398 187.148 re S Q
Q Q

105
new/N2_avtz/plots/DFT_avtzE_relat.eps
View File

@ -1,6 +1,6 @@
%!PS-Adobe-3.0 EPSF-3.0
%%Creator: cairo 1.14.6 (http://cairographics.org)
%%CreationDate: Thu Oct 31 17:07:50 2019
%%CreationDate: Sun Nov 3 19:19:15 2019
%%Pages: 1
%%DocumentData: Clean7Bit
%%LanguageLevel: 2
@ -622,7 +622,7 @@ q 1 0 0 -1 0 216 cm
321.398 169.449 m 324.398 172.449 l S Q
q 1 0 0 -1 0 216 cm
321.398 172.449 m 324.398 169.449 l S Q
0.337255 0.705882 0.913725 rg
0 g
q 1 0 0 -1 0 216 cm
69.398 25.648 m 72.199 64.25 l 74.949 99.449 l 77.75 127.852 l 80.551 147.801
l 83.301 161.199 l 86.102 170.25 l 88.898 176.199 l 91.648 179.5 l 94.449
@ -645,7 +645,6 @@ q 1 0 0 -1 0 216 cm
11.301 l 306.148 11.301 l 308.949 11.25 l 314.5 11.25 l 317.301 11.199
l 322.852 11.199 l 325.648 11.148 l 336.801 11.148 l 339.602 11.102 l 345.148
11.102 l S Q
0 g
BT
8 0 0 8 233.992188 32.722656 Tm
/f-0-0 1 Tf
@ -655,95 +654,39 @@ BT
/f-0-0 1 Tf
(/avtz)Tj
ET
0.337255 0.705882 0.913725 rg
q 1 0 0 -1 0 216 cm
67.898 25.648 m 70.898 25.648 l S Q
67.898 26.148 m 69.398 24.148 l 70.898 26.148 l h
67.898 26.148 m S Q
q 1 0 0 -1 0 216 cm
69.398 24.148 m 69.398 27.148 l S Q
75.551 122.051 m 77.051 120.051 l 78.551 122.051 l h
75.551 122.051 m S Q
q 1 0 0 -1 0 216 cm
67.898 24.148 m 70.898 27.148 l S Q
83.199 166.602 m 84.699 164.602 l 86.199 166.602 l h
83.199 166.602 m S Q
q 1 0 0 -1 0 216 cm
67.898 27.148 m 70.898 24.148 l S Q
92.148 180.852 m 93.648 178.852 l 95.148 180.852 l h
92.148 180.852 m S Q
q 1 0 0 -1 0 216 cm
75.551 121.551 m 78.551 121.551 l S Q
101.102 172.949 m 102.602 170.949 l 104.102 172.949 l h
101.102 172.949 m S Q
q 1 0 0 -1 0 216 cm
77.051 120.051 m 77.051 123.051 l S Q
126.602 112.398 m 128.102 110.398 l 129.602 112.398 l h
126.602 112.398 m S Q
q 1 0 0 -1 0 216 cm
75.551 120.051 m 78.551 123.051 l S Q
164.898 40.602 m 166.398 38.602 l 167.898 40.602 l h
164.898 40.602 m S Q
q 1 0 0 -1 0 216 cm
75.551 123.051 m 78.551 120.051 l S Q
190.449 21.75 m 191.949 19.75 l 193.449 21.75 l h
190.449 21.75 m S Q
q 1 0 0 -1 0 216 cm
83.199 166.102 m 86.199 166.102 l S Q
241.5 12.949 m 243 10.949 l 244.5 12.949 l h
241.5 12.949 m S Q
q 1 0 0 -1 0 216 cm
84.699 164.602 m 84.699 167.602 l S Q
343.648 11.602 m 345.148 9.602 l 346.648 11.602 l h
343.648 11.602 m S Q
q 1 0 0 -1 0 216 cm
83.199 164.602 m 86.199 167.602 l S Q
q 1 0 0 -1 0 216 cm
83.199 167.602 m 86.199 164.602 l S Q
q 1 0 0 -1 0 216 cm
92.148 180.352 m 95.148 180.352 l S Q
q 1 0 0 -1 0 216 cm
93.648 178.852 m 93.648 181.852 l S Q
q 1 0 0 -1 0 216 cm
92.148 178.852 m 95.148 181.852 l S Q
q 1 0 0 -1 0 216 cm
92.148 181.852 m 95.148 178.852 l S Q
q 1 0 0 -1 0 216 cm
101.102 172.449 m 104.102 172.449 l S Q
q 1 0 0 -1 0 216 cm
102.602 170.949 m 102.602 173.949 l S Q
q 1 0 0 -1 0 216 cm
101.102 170.949 m 104.102 173.949 l S Q
q 1 0 0 -1 0 216 cm
101.102 173.949 m 104.102 170.949 l S Q
q 1 0 0 -1 0 216 cm
126.602 111.898 m 129.602 111.898 l S Q
q 1 0 0 -1 0 216 cm
128.102 110.398 m 128.102 113.398 l S Q
q 1 0 0 -1 0 216 cm
126.602 110.398 m 129.602 113.398 l S Q
q 1 0 0 -1 0 216 cm
126.602 113.398 m 129.602 110.398 l S Q
q 1 0 0 -1 0 216 cm
164.898 40.102 m 167.898 40.102 l S Q
q 1 0 0 -1 0 216 cm
166.398 38.602 m 166.398 41.602 l S Q
q 1 0 0 -1 0 216 cm
164.898 38.602 m 167.898 41.602 l S Q
q 1 0 0 -1 0 216 cm
164.898 41.602 m 167.898 38.602 l S Q
q 1 0 0 -1 0 216 cm
190.449 21.25 m 193.449 21.25 l S Q
q 1 0 0 -1 0 216 cm
191.949 19.75 m 191.949 22.75 l S Q
q 1 0 0 -1 0 216 cm
190.449 19.75 m 193.449 22.75 l S Q
q 1 0 0 -1 0 216 cm
190.449 22.75 m 193.449 19.75 l S Q
q 1 0 0 -1 0 216 cm
241.5 12.449 m 244.5 12.449 l S Q
q 1 0 0 -1 0 216 cm
243 10.949 m 243 13.949 l S Q
q 1 0 0 -1 0 216 cm
241.5 10.949 m 244.5 13.949 l S Q
q 1 0 0 -1 0 216 cm
241.5 13.949 m 244.5 10.949 l S Q
q 1 0 0 -1 0 216 cm
343.648 11.102 m 346.648 11.102 l S Q
q 1 0 0 -1 0 216 cm
345.148 9.602 m 345.148 12.602 l S Q
q 1 0 0 -1 0 216 cm
343.648 9.602 m 346.648 12.602 l S Q
q 1 0 0 -1 0 216 cm
343.648 12.602 m 346.648 9.602 l S Q
q 1 0 0 -1 0 216 cm
321.398 180.25 m 324.398 180.25 l S Q
q 1 0 0 -1 0 216 cm
322.898 178.75 m 322.898 181.75 l S Q
q 1 0 0 -1 0 216 cm
321.398 178.75 m 324.398 181.75 l S Q
q 1 0 0 -1 0 216 cm
321.398 181.75 m 324.398 178.75 l S Q
321.398 180.75 m 322.898 178.75 l 324.398 180.75 l h
321.398 180.75 m S Q
0.898039 0.117647 0.0627451 rg
q 1 0 0 -1 0 216 cm
69.398 23.352 m 72.199 64.051 l 74.949 100.949 l 77.75 130.301 l 80.551

70
new/N2_avtz/plots/DFT_avtzE_relat_zoom.eps
View File

@ -1,6 +1,6 @@
%!PS-Adobe-3.0 EPSF-3.0
%%Creator: cairo 1.14.6 (http://cairographics.org)
%%CreationDate: Thu Oct 31 17:07:50 2019
%%CreationDate: Sun Nov 3 19:19:15 2019
%%Pages: 1
%%DocumentData: Clean7Bit
%%LanguageLevel: 2
@ -640,7 +640,7 @@ q 1 0 0 -1 0 216 cm
321.398 17.602 m 324.398 20.602 l S Q
q 1 0 0 -1 0 216 cm
321.398 20.602 m 324.398 17.602 l S Q
0 g
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
38.75 47.949 m 41.852 55.852 l 44.949 63.352 l 48.051 70.5 l 51.148 77.25
l 54.199 83.699 l 57.301 89.75 l 60.398 95.551 l 63.5 101 l 66.602 106.148
@ -665,6 +665,7 @@ l 221.352 169.301 l 224.449 168.199 l 227.551 167 l 230.648 165.801 l 233.75
118.648 l 320.398 116.602 l 326.602 112.5 l 329.699 110.398 l 332.75 108.301
l 335.852 106.199 l 338.949 104.051 l 342.051 101.898 l 345.148 99.75 l
S Q
0 g
BT
8 0 0 8 228.5625 184.575 Tm
/f-0-0 1 Tf
@ -677,21 +678,17 @@ BT
0.271973 -0.6 Td
(/avtz)Tj
ET
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
37.25 48.449 m 38.75 46.449 l 40.25 48.449 l h
37.25 48.449 m S Q
37.25 46.449 3 3 re S Q
q 1 0 0 -1 0 216 cm
98.551 147.25 m 100.051 145.25 l 101.551 147.25 l h
98.551 147.25 m S Q
98.551 145.25 3 3 re S Q
q 1 0 0 -1 0 216 cm
170 178.648 m 171.5 176.648 l 173 178.648 l h
170 178.648 m S Q
170 176.648 3 3 re S Q
q 1 0 0 -1 0 216 cm
241.5 161.051 m 243 159.051 l 244.5 161.051 l h
241.5 161.051 m S Q
241.5 159.051 3 3 re S Q
q 1 0 0 -1 0 216 cm
321.398 28.898 m 322.898 26.898 l 324.398 28.898 l h
321.398 28.898 m S Q
321.398 26.898 3 3 re S Q
0.901961 0.623529 0 rg
q 1 0 0 -1 0 216 cm
38.75 49.352 m 41.852 57.25 l 44.949 64.75 l 48.051 71.898 l 51.148 78.699
@ -741,7 +738,7 @@ q 1 0 0 -1 0 216 cm
241.5 160.898 3 3 re S Q
q 1 0 0 -1 0 216 cm
321.398 36.199 3 3 re S Q
0.337255 0.705882 0.913725 rg
0 g
q 1 0 0 -1 0 216 cm
38.75 49.051 m 41.852 57 l 44.949 64.5 l 48.051 71.648 l 51.148 78.398
l 54.199 84.852 l 57.301 90.949 l 60.398 96.699 l 63.5 102.199 l 66.602
@ -766,7 +763,6 @@ l 295.648 134 l 298.75 132.102 l 301.801 130.199 l 304.898 128.25 l 308
126.301 l 311.102 124.301 l 314.199 122.301 l 317.301 120.301 l 320.398
118.25 l 326.602 114.148 l 329.699 112.051 l 332.75 109.949 l 335.852 107.852
l 338.949 105.699 l 342.051 103.551 l 345.148 101.398 l S Q
0 g
BT
8 0 0 8 233.992188 165.972656 Tm
/f-0-0 1 Tf
@ -776,47 +772,21 @@ BT
/f-0-0 1 Tf
(/avtz)Tj
ET
0.337255 0.705882 0.913725 rg
q 1 0 0 -1 0 216 cm
37.25 49.051 m 40.25 49.051 l S Q
37.25 49.551 m 38.75 47.551 l 40.25 49.551 l h
37.25 49.551 m S Q
q 1 0 0 -1 0 216 cm
38.75 47.551 m 38.75 50.551 l S Q
98.551 148.551 m 100.051 146.551 l 101.551 148.551 l h
98.551 148.551 m S Q
q 1 0 0 -1 0 216 cm
37.25 47.551 m 40.25 50.551 l S Q
170 180.148 m 171.5 178.148 l 173 180.148 l h
170 180.148 m S Q
q 1 0 0 -1 0 216 cm
37.25 50.551 m 40.25 47.551 l S Q
241.5 162.648 m 243 160.648 l 244.5 162.648 l h
241.5 162.648 m S Q
q 1 0 0 -1 0 216 cm
98.551 148.051 m 101.551 148.051 l S Q
q 1 0 0 -1 0 216 cm
100.051 146.551 m 100.051 149.551 l S Q
q 1 0 0 -1 0 216 cm
98.551 146.551 m 101.551 149.551 l S Q
q 1 0 0 -1 0 216 cm
98.551 149.551 m 101.551 146.551 l S Q
q 1 0 0 -1 0 216 cm
170 179.648 m 173 179.648 l S Q
q 1 0 0 -1 0 216 cm
171.5 178.148 m 171.5 181.148 l S Q
q 1 0 0 -1 0 216 cm
170 178.148 m 173 181.148 l S Q
q 1 0 0 -1 0 216 cm
170 181.148 m 173 178.148 l S Q
q 1 0 0 -1 0 216 cm
241.5 162.148 m 244.5 162.148 l S Q
q 1 0 0 -1 0 216 cm
243 160.648 m 243 163.648 l S Q
q 1 0 0 -1 0 216 cm
241.5 160.648 m 244.5 163.648 l S Q
q 1 0 0 -1 0 216 cm
241.5 163.648 m 244.5 160.648 l S Q
q 1 0 0 -1 0 216 cm
321.398 47 m 324.398 47 l S Q
q 1 0 0 -1 0 216 cm
322.898 45.5 m 322.898 48.5 l S Q
q 1 0 0 -1 0 216 cm
321.398 45.5 m 324.398 48.5 l S Q
q 1 0 0 -1 0 216 cm
321.398 48.5 m 324.398 45.5 l S Q
321.398 47.5 m 322.898 45.5 l 324.398 47.5 l h
321.398 47.5 m S Q
0.898039 0.117647 0.0627451 rg
q 1 0 0 -1 0 216 cm
38.75 54.199 m 41.852 62.301 l 44.949 70 l 48.051 77.301 l 51.148 84.148

10
new/N2_avtz/plots/plot.sh
View File

@ -12,7 +12,7 @@ set xrange [:7]
set yrange [-0.4:0]
set key bottom
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
set terminal eps enhanced linewidth 3
set output "${OUT}.eps"
@ -30,9 +30,9 @@ set xrange [1.75:2.5]
set yrange [-0.38:-0.2]
set key right
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 ps 0.5 title "${WF}+PBE-UEG~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 0.5 title "${WF}+PBE-UEG~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "${WF}+PBEot~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
set terminal eps enhanced linewidth 3
set output "${OUT}.eps"
@ -51,9 +51,9 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
cat << EOF > pouet.gp
set xrange [:7]
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "${WF}+PBEot{/Symbol z}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "${WF}+PBEot{/Symbol z}/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "${WF}+PBEot/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 ps 0.5 title "${WF}+PBE/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 0.5 title "${WF}+PBE/$BASIS"
set terminal eps enhanced linewidth 3
set output "${OUT}.eps"
replot

4
new/N2_avtz/plots/pouet.gp
View File

@ -1,8 +1,8 @@
set xrange [:7]
plot 'data_DFT_avtzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "FCI/avtz"
replot 'data_DFT_avtzE_error' using 1:5 smooth cspline notitle lt 3 , "" using 1:5 w p lt 3 ps 0.5 title "FCI+PBEot{/Symbol z}/avtz"
replot 'data_DFT_avtzE_error' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "FCI+PBEot{/Symbol z}/avtz"
replot 'data_DFT_avtzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "FCI+PBEot/avtz"
replot 'data_DFT_avtzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 ps 0.5 title "FCI+PBE/avtz"
replot 'data_DFT_avtzE_error' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 0.5 title "FCI+PBE/avtz"
set terminal eps enhanced linewidth 3
set output "DFT_avtzE_error.eps"
replot