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@ -5378,6 +5378,22 @@ summary(raw_data)
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#+end_example
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*** Figure energy H2O
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#+NAME:tab1
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| $\mu$ | | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error |
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|------+------------+--------+----------------+--------------+---------+----------------+--------------|
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| 0.00 | 0. | 11 | -17.2535927658 | 0.0000616883 | 23 | -17.2567442368 | 0.0000674814 |
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| 0.20 | 0.16666667 | 23 | -17.2537299553 | 0.0000673868 | 23 | -17.2567293499 | 0.0000806448 |
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| 0.50 | 0.33333333 | 1442 | -17.2539120512 | 0.0001475010 | 1699 | -17.2577489156 | 0.0001590032 |
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| 0.75 | 0.42857143 | 3213 | -17.2551351593 | 0.0001757492 | 13362 | -17.2583975528 | 0.0002828675 |
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| 1.00 | 0.5 | 6743 | -17.2566320269 | 0.0001881680 | 25673 | -17.2609826285 | 0.0002158278 |
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| 1.75 | 0.63636364 | 54540 | -17.2595366309 | 0.0003193539 | 207475 | -17.2635480054 | 0.0001864936 |
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| 2.50 | 0.71428571 | 51691 | -17.2593693798 | 0.0002564347 | 858123 | -17.2643468817 | 0.0003484087 |
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| 3.80 | 0.79166667 | 103059 | -17.2586706893 | 0.0002222800 | 1621513 | -17.2636697373 | 0.0002950991 |
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| 5.70 | 0.85074627 | 102599 | -17.2577349871 | 0.0002927319 | 1629655 | -17.2631675892 | 0.0003358884 |
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| 8.50 | 0.89473684 | 101803 | -17.2572986405 | 0.0002283964 | 1643301 | -17.2632963114 | 0.0003799317 |
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| inf | 1 | 255971 | -17.257153 | 0.000554 | 1631982 | -17.2638832283 | 0.0002702253 |
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#+TBLFM: $2=$1/($1+1)
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#+begin_src R :var data=tab1 :results output :session *R* :exports both
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str(data)
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data$X
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@ -5441,7 +5457,7 @@ p
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#+end_src
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#+RESULTS:
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[[file:/tmp/babel-sCda1y/figure0NfaFj.png]]
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[[file:/tmp/babel-eZHQur/figurevp7v8V.png]]
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#+begin_src R :results output :session *R* :exports both
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pdf("../Manuscript/h2o-dmc.pdf", family="Times", width=8, height=5)
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@ -5545,7 +5561,7 @@ p
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#+end_src
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#+RESULTS:
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[[file:/tmp/babel-sCda1y/figure0pNTL5.png]]
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[[file:/tmp/babel-eZHQur/figureK4sYhw.png]]
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#+begin_src R :results output :session *R* :exports both
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normalize <- function(x) {x / sqrt(sum(x^2))}
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@ -5608,7 +5624,7 @@ p
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#+end_src
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#+RESULTS:
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[[file:/tmp/babel-sCda1y/figure85AbgI.png]]
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[[file:/tmp/babel-eZHQur/figuregm2hT1.png]]
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#+begin_src R :results output :session *R* :exports both
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normalize <- function(x) {x / sqrt(sum(x^2))}
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@ -5734,7 +5750,7 @@ p
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#+end_src
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#+RESULTS:
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[[file:/tmp/babel-eZHQur/figureS0c2r2.png]]
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[[file:/tmp/babel-eZHQur/figurezFn91G.png]]
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#+begin_src R :results output :session *R* :exports both
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normalize <- function(x) {x / sqrt(sum(x^2))}
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@ -5743,7 +5759,7 @@ dC2 = data.frame(FCI)
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dC2$mu_0 <- normalize(scan("c2_0.00.dat"))
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dC2$mu_025 <- normalize(scan("c2_0.25.dat"))
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dC2$mu_05 <- normalize(scan("c2_0.50.dat"))
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dC2$mu_75 <- normalize(scan("c2_0.75.dat"))
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#dC2$mu_75 <- normalize(scan("c2_0.75.dat"))
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dC2$mu_1 <- normalize(scan("c2_1.00.dat"))
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dC2$mu_2 <- normalize(scan("c2_2.00.dat"))
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dC2$mu_5 <- normalize(scan("c2_5.00.dat"))
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@ -5775,12 +5791,10 @@ C2
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Read 200 items
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Read 200 items
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FCI mu_0 mu_025 mu_05 mu_75 mu_1 mu_2 mu_5
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0.9975648 0.8772789 0.9265083 0.9661503 0.9907511 0.9953970 0.9991335 0.9991130
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mu_inf jast
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0.9989082 1.0000000
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FCI mu_0 mu_025 mu_05 mu_1 mu_2 mu_5 mu_inf
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0.9923154 0.8819829 0.9305360 0.9670129 0.9922785 0.9946632 0.9942313 0.9939448
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jast
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1.0000000
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#+end_example
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**** Plot
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@ -5813,19 +5827,21 @@ p <- p + geom_point(aes(x=X,y=C2), color='green')
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#p <- p + geom_point(aes(x=X,y=F2opt), color='green')
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p <- p + geom_line(data = F2.spline_int, aes(x=x, y=y, colour='a'))
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p <- p + geom_line(data = H2O.spline_int, aes(x=x, y=y, colour='b'))
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p <- p + geom_line(data = C2.spline_int, aes(x=x, y=y, colour='c'))
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#p <- p + geom_line(data = F2opt.spline_int, aes(x=x, y=y, colour='c'))
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p <- p + scale_x_continuous(name=TeX("$\\mu$ (bohr$^{-1}$)"), breaks=X, labels=Mu)
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p <- p + scale_y_continuous(name = TeX("Overlap") )
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p <- p + scale_y_continuous(name = TeX("Overlap"),
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limits=c(0.965, 1.))
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p <- p + scale_colour_manual(name = 'Molecule', guide='legend',
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values =c('c'='green', 'b'='blue','a'='red'),
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labels = c(expression(F[2]), expression(H[2]*O), expression(F[2]*opt) ))
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labels = c(expression(F[2]), expression(H[2]*O), expression(C[2]) ))
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p <- p + theme(text = element_text(size = 20, family="Times"), legend.position = c(.85, .15))
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p
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#+end_src
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#+RESULTS:
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[[file:/tmp/babel-sCda1y/figureo57bqh.png]]
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[[file:/tmp/babel-eZHQur/figurevX2urq.png]]
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#+begin_src R :results output :session *R* :exports both
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pdf("../Manuscript/overlap.pdf", family="Times", width=8, height=5)
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@ -6357,22 +6373,6 @@ dev.off()
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** Gnuplot
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*** Figure H2O gnuplot
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#+NAME:tab1
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| $\mu$ | | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error |
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|------+------------+--------+----------------+--------------+---------+----------------+--------------|
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| 0.00 | 0. | 11 | -17.2535927658 | 0.0000616883 | 23 | -17.2567442368 | 0.0000674814 |
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| 0.20 | 0.16666667 | 23 | -17.2537299553 | 0.0000673868 | 23 | -17.2567293499 | 0.0000806448 |
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| 0.50 | 0.33333333 | 1442 | -17.2539120512 | 0.0001475010 | 1699 | -17.2577489156 | 0.0001590032 |
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| 0.75 | 0.42857143 | 3213 | -17.2551351593 | 0.0001757492 | 13362 | -17.2583975528 | 0.0002828675 |
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| 1.00 | 0.5 | 6743 | -17.2566320269 | 0.0001881680 | 25673 | -17.2609826285 | 0.0002158278 |
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| 1.75 | 0.63636364 | 54540 | -17.2595366309 | 0.0003193539 | 207475 | -17.2635480054 | 0.0001864936 |
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| 2.50 | 0.71428571 | 51691 | -17.2593693798 | 0.0002564347 | 858123 | -17.2643468817 | 0.0003484087 |
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| 3.80 | 0.79166667 | 103059 | -17.2586706893 | 0.0002222800 | 1621513 | -17.2636697373 | 0.0002950991 |
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| 5.70 | 0.85074627 | 102599 | -17.2577349871 | 0.0002927319 | 1629655 | -17.2631675892 | 0.0003358884 |
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| 8.50 | 0.89473684 | 101803 | -17.2572986405 | 0.0002283964 | 1643301 | -17.2632963114 | 0.0003799317 |
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| inf | 1 | 200521 | -17.2567650693 | 0.0005779960 | 1631982 | -17.2638832283 | 0.0002702253 |
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#+TBLFM: $2=$1/($1+1)
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#+BEGIN_SRC gnuplot :var data=tab1 :output file :file ../Manuscript/h2o-dmc.pdf
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set termoption font "Times"
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set termoption fontscale 0.6
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@ -491,7 +491,7 @@ $\mu=1$~bohr$^{-1}$. This confirms that introducing short-range
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correlation with DFT has the same impact on the CI coefficients than
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with the Jastrow factor. In the case of F$_2$, the Jastrow factor has
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very little effect on the CI coefficients, as the overlap
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$\braket{\Psi^J}{\Psi^{\mu=\infty}$ is very close to
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$\braket{\Psi^J}{\Psi^{\mu=\infty}}$ is very close to
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$1$. Nevertheless, a slight maximum is obtained for
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$\mu=5$~bohr$^{-1}$.
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@ -601,13 +601,13 @@ of the fluorine atom.
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\begin{tabular}{clll}
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$\mu$ & F & Dissociated F$_2$ & Size-consistency error \\
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\hline
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0.00 & $-24.188\,7(3)$ & & \\
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0.25 & $-24.188\,7(3)$ & & \\
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0.50 & $-24.188\,8(1)$ & & \\
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1.00 & $-24.189\,7(1)$ & & \\
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2.00 & $-24.194\,1(3)$ & $-48.388\,4(4)$ & $0.000\,2(5)$ \\
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5.00 & $-24.194\,7(4)$ & & \\
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$\infty$ & $-24.193\,5(2)$ & & \\
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0.00 & $-24.188\,7(3)$ & $-48.377\,7(3)$ & $0.000\,3(4)$ \\
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0.25 & $-24.188\,7(3)$ & $-48.377\,2(4)$ & $0.000\,2(5)$ \\
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0.50 & $-24.188\,8(1)$ & $-48.376\,8(4)$ & $0.000\,2(4)$ \\
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% 1.00 & $-24.189\,7(1)$ & $-48.37 \, ( )$ & $0.00 \, (9)$ \\
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2.00 & $-24.194\,1(3)$ & $-48.388\,4(4)$ & $0.000\,2(5)$ \\
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5.00 & $-24.194\,7(4)$ & $-48.388\,5(7)$ & $0.000\,9(8)$ \\
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$\infty$ & $-24.193\,5(2)$ & $-48.386\,9(4)$ & $0.000\,1(5)$ \\
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\end{tabular}
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\end{ruledtabular}
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\end{table}
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@ -790,7 +790,7 @@ Simulation of Functional Materials.
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\item basis set dependent: $\mu \rightarrow \infty$ when $\mathcal{B}\rightarrow \text{CBS}$
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\item large wave functions
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\end{itemize}
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\item Invariance with m_s
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\item Invariance with $m_s$
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\end{itemize}
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\end{enumerate}
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@ -800,18 +800,16 @@ Simulation of Functional Materials.
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\end{document}
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% * Envoyer a Manu H2O a differents mu (200 dets)
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% * Recouvrement avec Be
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% * Tester sr-LDA avec H2O-DZ
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% * Manu doit faire des programmes pour des plots de ensite a 1 et 2
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% corps le long des axes de liaison, et l'integrale de la densite a
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% 2 corps a coalescence.
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% envoyer qp_cipsi_rsh a manu
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% 1 Manu calcule Be en cc-pvdz tous electrons: FCI -> NOs -> FCI ->
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% qp edit -n 200
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% 2 Manu calcule qp_cipsi_rsh avec mu = [ 1.e-6 , 0.25, 0.5, 1.0, 2.0, 5.0, 1e6 ]
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% 3 Manu fait tourner es petits programmes
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% 4 Manu envoie a toto un tar avec tous les ezfio
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% 5 Toto optimise les coes en presence e jastrow
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% 5 Toto optimise les coefs en presence e jastrow
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% 6 Toto renvoie a manu psicoef
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% 7 Manu fait tourner ses petits programmes avec psi_J
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% 7 Manu fait tourner ses petits programmes avec psi_J
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