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<jmol al-al110.pdb.gz 512 256></jmol>

<latex> {\cal H}=\displaystyle\frac{p^2}{2m}+\frac{1}{2}m\omega^2x^2 </latex>

<latex> -\displaystyle\frac{\hbar}{i}\frac{\partial}{\partial t}\psi={\cal H}\psi </latex>

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Å — Kiminori Kakitani 2008/12/22 20:59

$x^2+y^2$

$$ \frac{d}{dx}\left( \int_{0}^{x} f(u)\,du\right)=f(x) $$

\begin{align*} e^x & = 1 + x + \frac{x^2}{2} + \frac{x^3}{6} + \cdots \\ & = \sum_{n\geq 0} \frac{x^n}{n!} \end{align*}

$$ f(x)=\int_{-\infty}^xe^{-t^2}dt $$ $$ \png \definecolor{blueblack}{RGB}{0,0,135} \color{blueblack} \begin{picture}(4,1.75) \thicklines \put(2,0.01){\arc{3}{3.53588}{5.8888}} \put(.375,.575){\line(1,0){3.25}} \put(1.22,1.375){\makebox(0,0){\footnotesize$ds$}}

      \put(.6,.5){\makebox(0,0){\footnotesize$x=0$}}
      \put(3.36,.5){\makebox(0,0){\footnotesize$x=\ell$}}
      \dottedline{.05}(1.0,.575)(1.0,1.10)
      \put(1.0,.5){\makebox(0,0){\footnotesize$x$}}
      \dottedline{.05}(1.5,.575)(1.5,1.40)
      \put(1.5,.5){\makebox(0,0){\footnotesize$x+dx$}}
      \put(1.22,.65){\makebox(0,0){\footnotesize$dx$}}
      \dottedline{.04}(0.6,1.12)(1.25,1.12)
      \put(1.0,1.14){\vector(-1,-1){.45}}
      \put(.58,0.83){\makebox(0,0){\footnotesize$T$}}
      \put(.77,1.05){\makebox(0,0){\scriptsize$\theta(x)$}}
      \put(1.18,1.16){\makebox(0,0){\scriptsize$\theta(x)$}}
      \dottedline{.04}(1.5,1.41)(2.1,1.41)
      \put(1.5,1.44){\vector(4,1){.67}}
      \put(2.22,1.59){\makebox(0,0){\footnotesize$T$}}
      \put(1.95,1.45){\makebox(0,0){\scriptsize$\theta(x+dx)$}}
    \end{picture}

$$

int main(void){
  return 0;
  }

a0 = 文献の値
# 以下の???をa0の式で書く
# ?????の部分も適当な変数に代入
c1 = (???,  ???, 0)
c2 = (???,  ???, 0)
c3 = (0, 0, ?????)
 
from ase import Atom
atom1 = Atom('C', (1.0/3.0, 1.0/3.0, 0.0))
atom2 = Atom('C', (2.0/3.0, 2.0/3.0, 0.0))
 
p = []
p.append(atom1)
p.append(atom2)
 
from ase import Atoms
box1 = Atoms(p)
box1.set_cell(([c1, c2, c3]),  scale_atoms = True)
box1.set_pbc(True)
 
from ase.calculators.jacapo import Jacapo
# 全体（炭素２個分）の価電子
solver1 = Jacapo(nbands = ????, kpts = (2, 2, 2), pw = 150, dw = 150)
 
box1.set_calculator(solver1)
solver1.calculate()
 
print box1.get_total_energy()