From 69d130b5a1ca80ce7f6f89311845e09c7f8ef01a Mon Sep 17 00:00:00 2001
From: Farnaz Heidar-Zadeh <farnaz_chem@yahoo.com>
Date: Mon, 15 Nov 2021 08:08:07 -0500
Subject: [PATCH] Fix imports and update comments

---
 examples/atomic_density.ipynb | 32 +++++++++++++++++++-------------
 1 file changed, 19 insertions(+), 13 deletions(-)

diff --git a/examples/atomic_density.ipynb b/examples/atomic_density.ipynb
index bcd8329..f3d0d9f 100644
--- a/examples/atomic_density.ipynb
+++ b/examples/atomic_density.ipynb
@@ -36,7 +36,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "## 1. Specify a radial grid."
+    "## Specify Numerical Grid"
    ]
   },
   {
@@ -62,16 +62,15 @@
     "import numpy as np\n",
     "from bfit.grid import ClenshawRadialGrid\n",
     "\n",
-    "atomic_numb = 4\n",
-    "grid = ClenshawRadialGrid(atomic_numb, num_core_pts=400, num_diffuse_pts=500, \n",
-    "                          extra_pts=[25, 50, 75])"
+    "atnum = 4\n",
+    "grid = ClenshawRadialGrid(atnum, num_core_pts=400, num_diffuse_pts=500, extra_pts=[25, 50, 75])"
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "## 2. Get Slater density."
+    "## Compute Slater Density"
    ]
   },
   {
@@ -113,13 +112,13 @@
    "source": [
     "from bfit.density import AtomicDensity\n",
     "\n",
-    "# Grab information about potassium.\n",
+    "# Load Slater wave-function of Beryllium\n",
     "be = AtomicDensity(\"be\")\n",
     "\n",
-    "# Get the total electronic density.\n",
+    "# Compute total electronic density of Beryllium\n",
     "density = be.atomic_density(grid.points, \"total\")\n",
     "\n",
-    "print(\"The integral of potassium is: \", grid.integrate(density))\n",
+    "print(\"The integral of Beryllium density gives \", grid.integrate(density))\n",
     "\n",
     "# Plot only the first 500 points.\n",
     "import matplotlib.pyplot as plt\n",
@@ -142,7 +141,7 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "##  3. Specify the Gaussian model."
+    "## Specify Gaussian Basis"
    ]
   },
   {
@@ -162,16 +161,16 @@
    },
    "outputs": [],
    "source": [
-    "from fitting.model import AtomicGaussianDensity\n",
+    "from bfit.model import AtomicGaussianDensity\n",
     "\n",
-    "model = AtomicGaussianDensity(grid.points, num_s=5, num_p=3, normalize=True)\n"
+    "model = AtomicGaussianDensity(grid.points, num_s=5, num_p=3, normalize=True)"
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "## 4. Specify the Kullback-Leibler Self-Consistent Field Method."
+    "## Specify Deviation Measure"
    ]
   },
   {
@@ -191,7 +190,7 @@
    },
    "outputs": [],
    "source": [
-    "from fitting.fit import KLDivergenceSCF\n",
+    "from bfit.fit import KLDivergenceSCF\n",
     "\n",
     "fit = KLDivergenceSCF(grid, density, model)"
    ]
@@ -244,6 +243,13 @@
     "plt.show()"
    ]
   },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Fit Electron Density"
+   ]
+  },
   {
    "cell_type": "markdown",
    "metadata": {},