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Final: Add sigma as argument to hopping

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Kees van Kempen
2022-04-03 17:07:53 +02:00
parent 3c865659a9
commit cc5056e20d
1 changed files with 5 additions and 5 deletions
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Final/Final - Tight-binding propagation method.ipynb
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@ -623,21 +623,21 @@
}, },
"outputs": [], "outputs": [],
"source": [ "source": [
"def hopping(i, j, n):\n", "def hopping(i, j, n, sigma=.25):\n",
" \"\"\"\n", " \"\"\"\n",
" Calculates hopping matrix elements t_ij for sigma = 0.25 in a 1D\n", " Calculates hopping matrix elements t_ij for sigma = 0.25 in a 1D\n",
" chain of n atoms at distance a = 1 from eachother.\n", " chain of n atoms at distance a = 1 from eachother.\n",
" \n", " \n",
" Args:\n", " Args:\n",
" i: origin site index\n", " i: origin site index\n",
" j: destination site index\n", " j: destination site index\n",
" n: number of atoms in the chain\n", " n: number of atoms in the chain\n",
" sigma: standard deviation to the Gaussian wave functions\n",
"\n", "\n",
" Returns:\n", " Returns:\n",
" Hopping parameter t_ij.\n", " Hopping parameter t_ij.\n",
" \"\"\"\n", " \"\"\"\n",
" \n", " \n",
" sigma = .25\n",
" positions = atomic_positions(n)\n", " positions = atomic_positions(n)\n",
" \n", " \n",
" # This 'infinity' is large enough, as the Gaussians decay quite quickly\n", " # This 'infinity' is large enough, as the Gaussians decay quite quickly\n",