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   "source": [
    "import sisl as si\n",
    "import numpy as np\n",
    "\n",
    "%matplotlib inline\n",
    "import matplotlib.pyplot as plt"
   ]
  },
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    "# Defining orbitals\n",
    "\n",
    "Orbitals, and basis sets, is a complicated matter that requires a broader set of classes.\n",
    "sisl enables one to use orbitals without information, but also other specialized orbitals, such as atomic orbitals and Gaussian/Slater type orbitals.\n",
    "Information about the different orbitals can be found [here](../../api/basic.html#orbitals).\n",
    "\n",
    "------\n",
    "\n",
    "In this tutorial we will show how one can create different orbitals, and use them."
   ]
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   "source": [
    "orb = si.Orbital(1.2, q0=1)\n",
    "print(orb)"
   ]
  },
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    "All orbitals will have some idea of its *range*. I.e. the effective range at which it acts on something. The ranges are used in `Geometry` objects to estimate which atoms interacts with other atoms, and as such they are the back-bone of tight-binding models.  \n",
    "The above orbital has a range of 1.2 Ang, and an initial charge of 1 electron.\n",
    "\n",
    "----\n",
    "\n",
    "## Orbitals with spherical shapes\n",
    "\n",
    "Many other orbitals has some shape in real space. Here we will explore two such orbitals in `sisl`.  \n",
    "In this case we will populate the orbital with an exponential decaying shape (non-physical, but instructive).\n",
    "\n",
    "Here we define the orbital range as the maximum `R` such that integral:\n",
    "$$\n",
    "\\int^R |f(r)| dr\n",
    "$$\n",
    "contains $99\\%$ of the function."
   ]
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   "source": [
    "r = np.linspace(0, 3, 200)\n",
    "f = np.exp(-2 * r**2)\n",
    "sorb = si.SphericalOrbital(1, (r, f), R={\"contains\": 0.99})\n",
    "print(sorb)"
   ]
  },
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   "source": [
    "Now we have a spherical orbital with $l=1$ quantum number. Lets plot its spherical form and its wavefunction:"
   ]
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   "source": [
    "for m in (0, 1):\n",
    "    # Plotting for theta = phi = 45 angles\n",
    "    plt.plot(r, sorb.psi_spher(r, 45, 45, m=m), label=f\"m={m}\")\n",
    "plt.legend();"
   ]
  },
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   "source": [
    "Note how the wavefunction gets truncated at the orbital radius, based on the truncation optimization.\n",
    "\n",
    "---\n",
    "\n",
    "The `SphericalOrbital` is typically just a temporary orbital array used for creating proper atomic orbitals. Atomic orbitals contains relevant quantum numbers, but also a spherical function. The `AtomicOrbital` accepts many other possibilities of arguments, please refer to its documentation for detailed explanations."
   ]
  },
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   "id": "4fbe1812-3ab1-4984-8ff6-f19b3982205e",
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   "source": [
    "aorb = si.AtomicOrbital(\"pz\", spherical=sorb)\n",
    "plt.plot(r, aorb.psi_spher(r, 45, 45));"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "958ce030-6035-41dc-b72d-2704235941ee",
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   "source": [
    "## Atoms with orbitals\n",
    "\n",
    "Atoms are defined with 1 or more orbitals. To create an atom with a specific set of orbitals simply do: "
   ]
  },
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   "source": [
    "C = si.Atom(6, [sorb, aorb])\n",
    "print(C)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "542d214e-780d-44b7-bcca-81614bd2a4e2",
   "metadata": {},
   "source": [
    "This atom can then further be used in `Geometry` creations."
   ]
  }
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