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Better error bars for sr-LDA

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Anthony Scemama 2020-08-04 09:55:46 +02:00
parent 937310d1aa
commit 0e3e110a9a
2 changed files with 16 additions and 16 deletions
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@ -5583,20 +5583,20 @@ summary(raw_data)
** Figure energy H2O
#+NAME:tab1
| $\mu$ | | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | E(DMC) | Error |
|------+------------+--------+----------------+--------------+---------+----------------+--------------+----------------+--------------|
| 0.00 | 0. | 11 | -17.2535927658 | 0.0000616883 | 23 | -17.2567442368 | 0.0000674814 | -17.2534392269 | 0.0002581404 |
| 0.20 | 0.16666667 | 23 | -17.2537299553 | 0.0000673868 | 23 | -17.2567293499 | 0.0000806448 | -17.2533554935 | 0.0004589526 |
| 0.50 | 0.33333333 | 1442 | -17.2539120512 | 0.0001475010 | 1699 | -17.2577489156 | 0.0001590032 | -17.2539941966 | 0.0005665254 |
| 0.75 | 0.42857143 | 3213 | -17.2551351593 | 0.0001757492 | 13362 | -17.2583975528 | 0.0002828675 | -17.2556634182 | 0.0005654747 |
| 1.00 | 0.5 | 6743 | -17.2566320269 | 0.0001881680 | 25673 | -17.2609826285 | 0.0002158278 | -17.2565128572 | 0.0004832091 |
| 1.75 | 0.63636364 | 54540 | -17.2595366309 | 0.0003193539 | 207475 | -17.2635480054 | 0.0001864936 | -17.2595384124 | 0.0004959277 |
| 2.50 | 0.71428571 | 51691 | -17.2593693798 | 0.0002564347 | 858123 | -17.2643468817 | 0.0003484087 | -17.2596210094 | 0.0005295635 |
| 3.80 | 0.79166667 | 103059 | -17.2586706893 | 0.0002222800 | 1621513 | -17.2636697373 | 0.0002950991 | -17.2593579139 | 0.0005251731 |
| 5.70 | 0.85074627 | 102599 | -17.2577349871 | 0.0002927319 | 1629655 | -17.2631675892 | 0.0003358884 | -17.2584727425 | 0.0005482428 |
| 8.50 | 0.89473684 | 101803 | -17.2572986405 | 0.0002283964 | 1643301 | -17.2632963114 | 0.0003799317 | -17.2574501102 | 0.0005398549 |
| inf | 1 | 255971 | -17.257153 | 0.000554 | 1631982 | -17.2638832283 | 0.0002702253 | -17.257153 | 0.000554 |
#+TBLFM: $2=$1/($1+1)
| $\mu$ | | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | E(DMC) | Error |
|------+--------------+--------+----------------+--------------+---------+----------------+--------------+------------+--------------|
| 0.00 | 0.0000000000 | 11 | -17.2535927658 | 0.0000616883 | 23 | -17.2567442368 | 0.0000674814 | -17.253051 | 0.0001360408 |
| 0.20 | 0.1666666700 | 23 | -17.2537299553 | 0.0000673868 | 23 | -17.2567293499 | 0.0000806448 | -17.253258 | 0.0002422793 |
| 0.50 | 0.3333333300 | 1442 | -17.2539120512 | 0.0001475010 | 1699 | -17.2577489156 | 0.0001590032 | -17.253631 | 0.0003054387 |
| 0.75 | 0.4285714300 | 3213 | -17.2551351593 | 0.0001757492 | 13362 | -17.2583975528 | 0.0002828675 | -17.254931 | 0.0003102050 |
| 1.00 | 0.5000000000 | 6743 | -17.2566320269 | 0.0001881680 | 25673 | -17.2609826285 | 0.0002158278 | -17.256066 | 0.0002854243 |
| 1.75 | 0.6363636400 | 54540 | -17.2595366309 | 0.0003193539 | 207475 | -17.2635480054 | 0.0001864936 | -17.259109 | 0.0003141832 |
| 2.50 | 0.7142857100 | 51691 | -17.2593693798 | 0.0002564347 | 858123 | -17.2643468817 | 0.0003484087 | -17.259352 | 0.0003585575 |
| 3.80 | 0.7916666700 | 103059 | -17.2586706893 | 0.0002222800 | 1621513 | -17.2636697373 | 0.0002950991 | -17.258380 | 0.0003634440 |
| 5.70 | 0.8507462700 | 102599 | -17.2577349871 | 0.0002927319 | 1629655 | -17.2631675892 | 0.0003358884 | -17.257471 | 0.0003785489 |
| 8.50 | 0.8947368400 | 101803 | -17.2572986405 | 0.0002283964 | 1643301 | -17.2632963114 | 0.0003799317 | -17.256792 | 0.0003731954 |
| inf | 1.0000000000 | 255971 | -17.257373 | 0.0003928008 | 1631982 | -17.2638832283 | 0.0002702253 | -17.257373 | 0.0003928008 |
#+TBLFM: $2=$1/($1+1) ;%15.10f
#+begin_src R :var data=tab1 :results output :session *R* :exports both
str(data)
@ -5617,7 +5617,7 @@ data$X..mu.
$ E.DMC..1 : num -17.3 -17.3 -17.3 -17.3 -17.3 ...
$ Error.1 : num 6.75e-05 8.06e-05 1.59e-04 2.83e-04 2.16e-04 ...
$ E.DMC..2 : num -17.3 -17.3 -17.3 -17.3 -17.3 ...
$ Error.2 : num 0.000258 0.000459 0.000567 0.000565 0.000483 ...
$ Error.2 : num 0.000136 0.000242 0.000305 0.00031 0.000285 ...
[1] 0.0000000 0.1666667 0.3333333 0.4285714 0.5000000 0.6363636 0.7142857
[8] 0.7916667 0.8507463 0.8947368 1.0000000
@ -5668,7 +5668,7 @@ p
#+end_src
#+RESULTS:
[[file:/tmp/babel-eZHQur/figureNbi6hh.png]]
[[file:/tmp/babel-eZHQur/figureN5OKd9.png]]
#+begin_src R :results output :session *R* :exports both
pdf("../Manuscript/h2o-dmc.pdf", family="Times", width=8, height=5)

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Manuscript/h2o-dmc.pdf
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