Quantum ESPRESSO (QE)#
\[\begin{split}
\begin{align}
(a + b)^2 &= (a + b)(a + b) \\
&= a^2 + 2ab + b^2
\end{align}
\end{split}\]
import string
import numpy as np
import pandas as pd
rng = np.random.default_rng(seed=15485863)
data = rng.standard_normal((100, 26))
df = pd.DataFrame(data, columns=list(string.ascii_lowercase))
df
| a | b | c | d | e | f | g | h | i | j | ... | q | r | s | t | u | v | w | x | y | z | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | 1.064993 | -0.835020 | 1.366174 | 0.568616 | 1.062697 | -1.651245 | -0.591375 | -0.591991 | 1.674089 | -0.394414 | ... | -0.378030 | 1.085214 | 1.248008 | 0.847716 | -2.009990 | 2.244824 | -1.283696 | -0.292551 | 0.049112 | -0.061071 |
| 1 | 0.175635 | -1.029685 | 0.608107 | 0.965867 | -0.296914 | 1.511633 | 0.551440 | -2.093487 | -0.363041 | -0.842695 | ... | -1.184430 | -0.399641 | 1.149865 | 0.801796 | -0.745362 | -0.914683 | -0.332012 | 0.401275 | 0.167847 | -0.674393 |
| 2 | -1.627893 | -1.132004 | -0.520023 | 1.433833 | 0.499023 | 0.609095 | -1.440980 | 1.263088 | 0.282536 | 0.788140 | ... | 1.330569 | 0.729197 | 0.172394 | -0.311494 | 0.428182 | 0.059321 | -1.093189 | 0.006239 | 0.011220 | 0.882787 |
| 3 | 0.104182 | -0.119232 | 1.426785 | 0.744443 | 0.143632 | 0.342422 | 0.591960 | 0.653388 | -0.221575 | -0.305475 | ... | -0.117631 | -0.705664 | -0.041554 | 0.365820 | 1.054793 | 0.280238 | -0.302220 | -1.105060 | -1.344887 | -0.186901 |
| 4 | 0.404584 | 2.172183 | -0.498760 | -0.537456 | -0.174159 | -0.421315 | -0.461453 | -0.456776 | -0.811049 | 0.470270 | ... | -0.970498 | -0.424077 | 0.017638 | 0.764396 | -0.055982 | 0.369587 | 0.566487 | -0.709265 | 0.041741 | 1.427378 |
| ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... |
| 95 | 0.730475 | 0.638252 | -1.327878 | 0.402921 | 0.300998 | -2.103696 | 0.177649 | 0.226409 | 0.391869 | -2.687118 | ... | -1.019080 | 0.449696 | 0.603108 | 1.325479 | -0.354819 | -0.122947 | -0.555267 | -0.319204 | 1.543449 | 1.219027 |
| 96 | -1.563950 | -0.496752 | -0.135757 | 1.468133 | -0.255600 | -0.551909 | 1.069691 | 0.656629 | -1.674868 | -0.192483 | ... | -0.197569 | 1.751076 | 0.536964 | 0.748986 | -0.631070 | -0.719372 | 0.053761 | 1.282812 | 1.842575 | -0.250804 |
| 97 | 0.116719 | -0.877987 | -0.173280 | -0.226328 | 0.514574 | 1.021983 | -0.869675 | -1.426881 | 1.028629 | -0.403335 | ... | -0.328254 | 1.291479 | 0.540613 | 0.876653 | -0.129568 | -0.756255 | 0.614621 | 0.747284 | -0.416865 | -1.230327 |
| 98 | 0.744639 | 1.312439 | 1.144209 | -0.749547 | 0.111659 | -0.153397 | -0.230551 | -1.585670 | -0.279647 | 0.482702 | ... | 1.193722 | -0.229955 | 0.201680 | -0.128116 | -1.278398 | -0.280277 | 0.109736 | -1.402238 | 1.064833 | -2.022736 |
| 99 | -2.392240 | -1.005938 | -0.227638 | -1.720300 | -0.297324 | -0.320110 | -0.338110 | -0.089035 | -0.009806 | 1.585349 | ... | 0.717063 | 0.589935 | 0.718870 | 1.777263 | -0.072043 | -0.490852 | 0.535639 | -0.009055 | 0.045785 | 0.322065 |
100 rows × 26 columns