From 2936575adc8d82eb73bf2a00665329dbb4d2113e Mon Sep 17 00:00:00 2001
From: Ian Bell <ian.bell@nist.gov>
Date: Wed, 6 Jul 2022 21:26:29 -0400
Subject: [PATCH] Temperature derivs of virial coeffs

---
 doc/source/derivs/derivs.ipynb | 74 ++++++++++++++++++++++++++++------
 1 file changed, 61 insertions(+), 13 deletions(-)

diff --git a/doc/source/derivs/derivs.ipynb b/doc/source/derivs/derivs.ipynb
index 408013f..6ff4997 100644
--- a/doc/source/derivs/derivs.ipynb
+++ b/doc/source/derivs/derivs.ipynb
@@ -29,7 +29,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": 2,
    "id": "ca35cc29",
    "metadata": {
     "execution": {
@@ -47,7 +47,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 2,
+   "execution_count": 3,
    "id": "8d254c40",
    "metadata": {
     "execution": {
@@ -67,7 +67,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": 4,
    "id": "49ee3453",
    "metadata": {
     "execution": {
@@ -84,7 +84,7 @@
        "-0.06836660379313926"
       ]
      },
-     "execution_count": 3,
+     "execution_count": 4,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -104,7 +104,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": 5,
    "id": "3ae755e1",
    "metadata": {},
    "outputs": [
@@ -120,7 +120,7 @@
        " 3.8259258513417917e-07]"
       ]
      },
-     "execution_count": 12,
+     "execution_count": 5,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -139,7 +139,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 13,
+   "execution_count": 6,
    "id": "4e0609ae",
    "metadata": {},
    "outputs": [
@@ -147,8 +147,8 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "1.93 µs ± 32.9 ns per loop (mean ± std. dev. of 7 runs, 1,000,000 loops each)\n",
-      "2.13 µs ± 36.7 ns per loop (mean ± std. dev. of 7 runs, 100,000 loops each)\n"
+      "2.57 µs ± 152 ns per loop (mean ± std. dev. of 7 runs, 100,000 loops each)\n",
+      "2.67 µs ± 87.5 ns per loop (mean ± std. dev. of 7 runs, 100,000 loops each)\n"
      ]
     }
    ],
@@ -183,12 +183,12 @@
     "\t(\\alpha^r)^{(i)} = \\lim_{\\rho \\to 0} \\left(\\frac{\\partial^{i}\\alpha^r}{\\partial \\rho^{i}}\\right)_{T,\\vec{x}}\n",
     "$$\n",
     "\n",
-    "teqp supports the virial coefficient directly, there is the ``get_B2vir`` for the second virial coefficient:"
+    "teqp supports the virial coefficient directly, there is the ``get_B2vir`` method for the second virial coefficient:"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 7,
    "id": "720e120c",
    "metadata": {},
    "outputs": [
@@ -198,7 +198,7 @@
        "-0.00023661263734465424"
       ]
      },
-     "execution_count": 9,
+     "execution_count": 7,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -246,8 +246,56 @@
    "id": "d50998b1",
    "metadata": {},
    "source": [
-    "The ``get_Bnvir`` function was implemented because when doing automatic differentiation, all the intermediate derivatives are also retained."
+    "The ``get_Bnvir`` method was implemented because when doing automatic differentiation, all the intermediate derivatives are also retained."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 9,
+   "id": "7c79029d",
+   "metadata": {},
+   "outputs": [
+    {
+     "ename": "SyntaxError",
+     "evalue": "invalid syntax (2241282538.py, line 1)",
+     "output_type": "error",
+     "traceback": [
+      "\u001b[1;36m  Input \u001b[1;32mIn [9]\u001b[1;36m\u001b[0m\n\u001b[1;33m    There is also a method to calculate temperature derivatives of a given virial coefficient\u001b[0m\n\u001b[1;37m                  ^\u001b[0m\n\u001b[1;31mSyntaxError\u001b[0m\u001b[1;31m:\u001b[0m invalid syntax\n"
+     ]
+    }
+   ],
+   "source": [
+    "There is also a method to calculate temperature derivatives of a given virial coefficient"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 11,
+   "id": "fa4ff386",
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "1.0095625628421257e-10"
+      ]
+     },
+     "execution_count": 11,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "model.get_dmBnvirdTm(2, 3, 300, z) # third temperature derivative of the "
    ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "34e918f8",
+   "metadata": {},
+   "outputs": [],
+   "source": []
   }
  ],
  "metadata": {
-- 
GitLab