Replaced some summations using for with numpy sum(), should be faster…

… (although they won't make a difference) and it looks nicer
aromanro · Nov 10, 2020 · 7e7f827 · 7e7f827
1 parent b025954
commit 7e7f827
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Showing 4 changed files with 12 additions and 42 deletions.
diff --git a/Car-Parrinello.ipynb b/Car-Parrinello.ipynb
@@ -253,11 +253,7 @@
  "metadata": {},
  "outputs": [],
  "source": [
- "v = 0\n",
- "for i in range(2 * basisSize):\n",
- " for j in range(2 * basisSize):\n",
- " v += O[i, j]\n",
- "v = 1. / m.sqrt(v)\n",
+ "v = 1. / m.sqrt(O.sum())\n",
  "\n",
  "C = np.array([v, v, v, v, v, v, v, v])\n",
  "Cprev = C.copy()\n",
@@ -556,11 +552,8 @@
  " O[4 + i, 4 + j] = O[i, j] \n",
  " \n",
  "# reinitialize Cs\n",
- "v = 0\n",
- "for i in range(2 * basisSize):\n",
- " for j in range(2 * basisSize):\n",
- " v += O[i, j]\n",
- "v = 1. / m.sqrt(v)\n",
+ "\n",
+ "v = 1. / m.sqrt(O.sum())\n",
  "\n",
  "C = np.array([v, v, v, v, v, v, v, v])\n",
  "Cprev = C.copy() \n",

diff --git a/Car-Parrinello.py b/Car-Parrinello.py
@@ -200,11 +200,7 @@ def TwoElectronTwoCenter(alpha, beta, gamma, delta, Ra, Rb, Rc, Rd):
 # In[14]:
 
 
-v = 0
-for i in range(2 * basisSize):
- for j in range(2 * basisSize):
- v += O[i, j]
-v = 1. / m.sqrt(v)
+v = 1. / m.sqrt(O.sum())
 
 C = np.array([v, v, v, v, v, v, v, v])
 Cprev = C.copy()
@@ -430,11 +426,8 @@ def TwoElectronTwoCenterDeriv(alpha, beta, gamma, delta, Ra, Rb, Rc, Rd, X):
  O[4 + i, 4 + j] = O[i, j] 
 
 # reinitialize Cs
-v = 0
-for i in range(2 * basisSize):
- for j in range(2 * basisSize):
- v += O[i, j]
-v = 1. / m.sqrt(v)
+
+v = 1. / m.sqrt(O.sum())
 
 C = np.array([v, v, v, v, v, v, v, v])
 Cprev = C.copy() 

diff --git a/hartree-fock.ipynb b/hartree-fock.ipynb
@@ -305,11 +305,7 @@
  "metadata": {},
  "outputs": [],
  "source": [
- "v = 0\n",
- "for i in range(basisSize):\n",
- " for j in range(basisSize):\n",
- " v += O[i, j]\n",
- "v = 1. / m.sqrt(v)\n",
+ "v = 1. / m.sqrt(O.sum())\n",
  "\n",
  "C = np.array([v, v, v, v]) # a choice for C to start with. Check the commented one instead\n",
  "#C = np.array([1, 1, 1, 1])"
@@ -612,11 +608,7 @@
  "metadata": {},
  "outputs": [],
  "source": [
- "v = 0\n",
- "for i in range(2 * basisSize):\n",
- " for j in range(2 * basisSize):\n",
- " v += O[i, j]\n",
- "v = 1. / m.sqrt(v)\n",
+ "v = 1. / m.sqrt(O.sum())\n",
  "\n",
  "C = np.array([v, v, v, v, v, v, v, v])"
  ]
@@ -670,7 +662,7 @@
  "name": "stdout",
  "output_type": "stream",
  "text": [
- "-1.0785476087985701\n"
+ "-1.0785476087985773\n"
  ]
  }
  ],
@@ -770,7 +762,7 @@
  "name": "stdout",
  "output_type": "stream",
  "text": [
- "-1.0785476087985701\n"
+ "-1.0785476087985773\n"
  ]
  }
  ],

diff --git a/hartree-fock.py b/hartree-fock.py
@@ -184,11 +184,7 @@ def TwoElectronSingleCenter(alpha, p, r, q, s):
 # In[18]:
 
 
-v = 0
-for i in range(basisSize):
- for j in range(basisSize):
- v += O[i, j]
-v = 1. / m.sqrt(v)
+v = 1. / m.sqrt(O.sum())
 
 C = np.array([v, v, v, v]) # a choice for C to start with. Check the commented one instead
 #C = np.array([1, 1, 1, 1])
@@ -412,11 +408,7 @@ def TwoElectronTwoCenter(alpha, beta, gamma, delta, Ra, Rb, Rc, Rd):
 # In[33]:
 
 
-v = 0
-for i in range(2 * basisSize):
- for j in range(2 * basisSize):
- v += O[i, j]
-v = 1. / m.sqrt(v)
+v = 1. / m.sqrt(O.sum())
 
 C = np.array([v, v, v, v, v, v, v, v])