clear up notenooks

NLESC-JCER · Dec 1, 2023 · 2f4c361 · 2f4c361
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diff --git a/docs/notebooks/combining_jastrow.ipynb b/docs/notebooks/combining_jastrow.ipynb
@@ -12,29 +12,9 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": null,
    "metadata": {},
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "INFO:QMCTorch|\n",
-      "INFO:QMCTorch| SCF Calculation\n",
-      "INFO:QMCTorch|  Removing H2_pyscf_sto-3g.hdf5 and redo SCF calculations\n",
-      "INFO:QMCTorch|  Running scf  calculation\n",
-      "converged SCF energy = -1.06599946214331\n",
-      "INFO:QMCTorch|  Molecule name       : H2\n",
-      "INFO:QMCTorch|  Number of electrons : 2\n",
-      "INFO:QMCTorch|  SCF calculator      : pyscf\n",
-      "INFO:QMCTorch|  Basis set           : sto-3g\n",
-      "INFO:QMCTorch|  SCF                 : HF\n",
-      "INFO:QMCTorch|  Number of AOs       : 2\n",
-      "INFO:QMCTorch|  Number of MOs       : 2\n",
-      "INFO:QMCTorch|  SCF Energy          : -1.066 Hartree\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "from qmctorch.scf import Molecule\n",
     "from qmctorch.wavefunction import SlaterJastrow\n",
@@ -111,38 +91,9 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": null,
    "metadata": {},
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "INFO:QMCTorch|\n",
-      "INFO:QMCTorch| SCF Calculation\n",
-      "INFO:QMCTorch|  Running scf  calculation\n",
-      "converged SCF energy = -1.06599946214331\n",
-      "INFO:QMCTorch|  Molecule name       : H2\n",
-      "INFO:QMCTorch|  Number of electrons : 2\n",
-      "INFO:QMCTorch|  SCF calculator      : pyscf\n",
-      "INFO:QMCTorch|  Basis set           : sto-3g\n",
-      "INFO:QMCTorch|  SCF                 : HF\n",
-      "INFO:QMCTorch|  Number of AOs       : 2\n",
-      "INFO:QMCTorch|  Number of MOs       : 2\n",
-      "INFO:QMCTorch|  SCF Energy          : -1.066 Hartree\n",
-      "INFO:QMCTorch|\n",
-      "INFO:QMCTorch| Wave Function\n",
-      "INFO:QMCTorch|  Jastrow factor      : True\n",
-      "INFO:QMCTorch|  Jastrow kernel      : MyJastrow\n",
-      "INFO:QMCTorch|  Highest MO included : 2\n",
-      "INFO:QMCTorch|  Configurations      : ground_state\n",
-      "INFO:QMCTorch|  Number of confs     : 1\n",
-      "INFO:QMCTorch|  Kinetic energy      : jacobi\n",
-      "INFO:QMCTorch|  Number var  param   : 145\n",
-      "INFO:QMCTorch|  Cuda support        : False\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "wf = SlaterJastrow(mol, jastrow=[jastrow_ee, jastrow_en])"
    ]

diff --git a/docs/notebooks/correlation.ipynb b/docs/notebooks/correlation.ipynb
diff --git a/docs/notebooks/create_backflow.ipynb b/docs/notebooks/create_backflow.ipynb
@@ -13,28 +13,9 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": null,
    "metadata": {},
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "INFO:QMCTorch|\n",
-      "INFO:QMCTorch| SCF Calculation\n",
-      "INFO:QMCTorch|  Running scf  calculation\n",
-      "converged SCF energy = -1.06599946214331\n",
-      "INFO:QMCTorch|  Molecule name       : H2\n",
-      "INFO:QMCTorch|  Number of electrons : 2\n",
-      "INFO:QMCTorch|  SCF calculator      : pyscf\n",
-      "INFO:QMCTorch|  Basis set           : sto-3g\n",
-      "INFO:QMCTorch|  SCF                 : HF\n",
-      "INFO:QMCTorch|  Number of AOs       : 2\n",
-      "INFO:QMCTorch|  Number of MOs       : 2\n",
-      "INFO:QMCTorch|  SCF Energy          : -1.066 Hartree\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "import torch\n",
     "from qmctorch.scf import Molecule\n",
@@ -56,7 +37,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": null,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -100,52 +81,18 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": null,
    "metadata": {},
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "INFO:QMCTorch|\n",
-      "INFO:QMCTorch| Wave Function\n",
-      "INFO:QMCTorch|  Jastrow factor      : True\n",
-      "INFO:QMCTorch|  Jastrow kernel      : PadeJastrowKernel\n",
-      "INFO:QMCTorch|  Highest MO included : 2\n",
-      "INFO:QMCTorch|  Configurations      : ground_state\n",
-      "INFO:QMCTorch|  Number of confs     : 1\n",
-      "INFO:QMCTorch|  Kinetic energy      : jacobi\n",
-      "INFO:QMCTorch|  Number var  param   : 146\n",
-      "INFO:QMCTorch|  Cuda support        : False\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "wf = SlaterJastrow(mol, backflow=backflow)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": null,
    "metadata": {},
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "tensor([[0.1134],\n",
-      "        [0.1509],\n",
-      "        [0.1096],\n",
-      "        [0.1093],\n",
-      "        [0.2632],\n",
-      "        [0.1523],\n",
-      "        [0.1253],\n",
-      "        [0.1424],\n",
-      "        [0.1324],\n",
-      "        [0.0665]], grad_fn=<MulBackward0>)\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "pos = torch.rand(10, wf.nelec*3)\n",
     "print(wf(pos))"

diff --git a/docs/notebooks/create_jastrow.ipynb b/docs/notebooks/create_jastrow.ipynb
@@ -146,13 +146,6 @@
    "source": [
     "wf = SlaterJastrow(mol, jastrow=jastrow)"
    ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {},
-   "outputs": [],
-   "source": []
   }
  ],
  "metadata": {